From 34ce8da1d1b7f0e8ca0be497f9d8cec9cc224b73 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Tue, 18 Apr 2023 19:07:24 -0700 Subject: [PATCH 001/135] chore: ignore files other than json for parsing schemas --- src/js/esse/utils.js | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/src/js/esse/utils.js b/src/js/esse/utils.js index e183ad45f..7e88a14e0 100644 --- a/src/js/esse/utils.js +++ b/src/js/esse/utils.js @@ -27,10 +27,12 @@ export function parseIncludeReferenceStatements(filePath) { export function parseIncludeReferenceStatementsByDir(dirPath) { const data = []; file.walkSync(dirPath, (dirPath_, dirs_, files_) => { - files_.forEach((file_) => { - const filePath = path.join(dirPath_, file_); - data.push(parseIncludeReferenceStatements(filePath)); - }); + files_ + .filter((file_) => path.extname(file_) === ".json") + .forEach((file_) => { + const filePath = path.join(dirPath_, file_); + data.push(parseIncludeReferenceStatements(filePath)); + }); }); return data; } From e181c64c6c3c2082f6f99c96f3831c7a62467766 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Tue, 18 Apr 2023 19:07:57 -0700 Subject: [PATCH 002/135] chore: use js-yaml package --- package-lock.json | 17 ++++------------- package.json | 2 +- 2 files changed, 5 insertions(+), 14 deletions(-) diff --git a/package-lock.json b/package-lock.json index 5653ada3a..ad85c98bd 100644 --- a/package-lock.json +++ b/package-lock.json @@ -1724,6 +1724,7 @@ "version": "1.0.10", "resolved": "https://registry.npmjs.org/argparse/-/argparse-1.0.10.tgz", "integrity": "sha512-o5Roy6tNG4SL/FOkCAN6RzjiakZS25RLYFrcMttJqbdd8BWrnA+fGz57iN5Pb06pvBGvl5gQ0B48dJlslXvoTg==", + "dev": true, "requires": { "sprintf-js": "~1.0.2" } @@ -3711,7 +3712,6 @@ "version": "4.1.0", "resolved": "https://registry.npmjs.org/js-yaml/-/js-yaml-4.1.0.tgz", "integrity": "sha512-wpxZs9NoxZaJESJGIZTyDEaYpl0FKSA+FB9aJiyemKhMwkxQg63h4T1KJgUGHpTqPDNRcmmYLugrRjJlBtWvRA==", - "dev": true, "requires": { "argparse": "^2.0.1" }, @@ -3719,8 +3719,7 @@ "argparse": { "version": "2.0.1", "resolved": "https://registry.npmjs.org/argparse/-/argparse-2.0.1.tgz", - "integrity": "sha512-8+9WqebbFzpX9OR+Wa6O29asIogeRMzcGtAINdpMHHyAg10f05aSFVBbcEqGf/PXw1EjAZ+q2/bEBg3DvurK3Q==", - "dev": true + "integrity": "sha512-8+9WqebbFzpX9OR+Wa6O29asIogeRMzcGtAINdpMHHyAg10f05aSFVBbcEqGf/PXw1EjAZ+q2/bEBg3DvurK3Q==" } } }, @@ -4999,7 +4998,8 @@ "sprintf-js": { "version": "1.0.3", "resolved": "https://registry.npmjs.org/sprintf-js/-/sprintf-js-1.0.3.tgz", - "integrity": "sha1-BOaSb2YolTVPPdAVIDYzuFcpfiw=" + "integrity": "sha1-BOaSb2YolTVPPdAVIDYzuFcpfiw=", + "dev": true }, "string-argv": { "version": "0.3.1", @@ -5435,15 +5435,6 @@ "integrity": "sha512-r3vXyErRCYJ7wg28yvBY5VSoAF8ZvlcW9/BwUzEtUsjvX/DKs24dIkuwjtuprwJJHsbyUbLApepYTR1BN4uHrg==", "dev": true }, - "yamljs": { - "version": "0.3.0", - "resolved": "https://registry.npmjs.org/yamljs/-/yamljs-0.3.0.tgz", - "integrity": "sha512-C/FsVVhht4iPQYXOInoxUM/1ELSf9EsgKH34FofQOp6hwCPrW4vG4w5++TED3xRUo8gD7l0P1J1dLlDYzODsTQ==", - "requires": { - "argparse": "^1.0.7", - "glob": "^7.0.5" - } - }, "yargs": { "version": "16.2.0", "resolved": "https://registry.npmjs.org/yargs/-/yargs-16.2.0.tgz", diff --git a/package.json b/package.json index c55ac8dc0..d93c197c2 100644 --- a/package.json +++ b/package.json @@ -54,7 +54,7 @@ "file": "^0.2.2", "json-schema-deref-sync": "0.14.0", "lodash": "4.17.21", - "yamljs": "^0.3.0" + "js-yaml": "^4.1.0" }, "engines": { "node": ">=12.0.0", From bc5a1f847a58767632ca63ac80b57d05af9bbe2f Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Tue, 18 Apr 2023 19:09:08 -0700 Subject: [PATCH 003/135] style: remove starting space + spaced braces --- build_schemas.js | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/build_schemas.js b/build_schemas.js index 827804e3d..e4fa8f22a 100644 --- a/build_schemas.js +++ b/build_schemas.js @@ -3,7 +3,7 @@ * at build time and writes them out to a single schemas.js file for * downstream consumption to avoid FS calls in the browser. */ - const fs = require("fs"); - const {ESSE} = require("./lib/js/esse"); - const {schemas} = new ESSE(); - fs.writeFileSync("./schemas.js", "module.exports = {schemas: " + JSON.stringify(schemas) + "}", "utf8"); +const fs = require("fs"); +const { ESSE } = require("./lib/js/esse"); +const { schemas } = new ESSE(); +fs.writeFileSync("./schemas.js", "module.exports = {schemas: " + JSON.stringify(schemas) + "}", "utf8"); From 25b1d93f1eb7d50a19af6fa83bbd95db893b27ac Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Tue, 18 Apr 2023 19:09:51 -0700 Subject: [PATCH 004/135] chore: add script to generate enums from yaml --- src/js/scripts/yamlTypes.mjs | 50 ++++++++++++++++++++++++++++++++++++ 1 file changed, 50 insertions(+) create mode 100644 src/js/scripts/yamlTypes.mjs diff --git a/src/js/scripts/yamlTypes.mjs b/src/js/scripts/yamlTypes.mjs new file mode 100644 index 000000000..89d43034f --- /dev/null +++ b/src/js/scripts/yamlTypes.mjs @@ -0,0 +1,50 @@ +/* eslint-disable no-restricted-syntax */ +/* eslint-disable no-await-in-loop */ +import fs from "fs/promises"; +import yaml from "js-yaml"; +import path from "path"; + +const EnumType = new yaml.Type("!enum", { + kind: "sequence", + construct(data) { + return { + enum: data, + }; + }, + represent(object) { + return object.enum; + }, +}); + +const SCHEMA_DIR = "../../../schema/"; +const yamlSchema = yaml.DEFAULT_SCHEMA.extend([EnumType]); + +async function walkDir(dir, callback) { + const subDirs = await fs.readdir(dir); + + for (const subDir of subDirs) { + const itemPath = path.join(dir, subDir); + const stat = await fs.stat(itemPath); + + if (stat.isDirectory()) { + await walkDir(itemPath, callback); + } else { + await callback(itemPath); + } + } +} + +await walkDir(SCHEMA_DIR, async (filePath) => { + if (path.extname(filePath) !== ".yml") { + return; + } + + const outFilename = `${path.basename(filePath, ".yml")}.json`; + const dirname = path.dirname(filePath); + const fileContents = await fs.readFile(filePath); + const enumObj = yaml.load(fileContents, { schema: yamlSchema }); + await fs.writeFile( + `${path.join(dirname, outFilename)}`, + `${JSON.stringify(enumObj, null, 4)}\n`, + ); +}); From ac4f9355da4e0afe9d460f04d65c5d1f69681060 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Tue, 18 Apr 2023 19:10:31 -0700 Subject: [PATCH 005/135] chore: add example of mixin with autogenerated enum --- schema/model_mixins/enum_options.json | 9 +++++++++ schema/model_mixins/enum_options.yml | 4 ++++ schema/model_mixins/spin_polarization.json | 16 ++++++++++++++++ 3 files changed, 29 insertions(+) create mode 100644 schema/model_mixins/enum_options.json create mode 100644 schema/model_mixins/enum_options.yml create mode 100644 schema/model_mixins/spin_polarization.json diff --git a/schema/model_mixins/enum_options.json b/schema/model_mixins/enum_options.json new file mode 100644 index 000000000..51d8b33b9 --- /dev/null +++ b/schema/model_mixins/enum_options.json @@ -0,0 +1,9 @@ +{ + "spinPolarization": { + "enum": [ + "none", + "collinear", + "non-collinear" + ] + } +} diff --git a/schema/model_mixins/enum_options.yml b/schema/model_mixins/enum_options.yml new file mode 100644 index 000000000..674ff2fe6 --- /dev/null +++ b/schema/model_mixins/enum_options.yml @@ -0,0 +1,4 @@ +spinPolarization: !enum + - none + - collinear + - non-collinear diff --git a/schema/model_mixins/spin_polarization.json b/schema/model_mixins/spin_polarization.json new file mode 100644 index 000000000..296f85b5a --- /dev/null +++ b/schema/model_mixins/spin_polarization.json @@ -0,0 +1,16 @@ +{ + "schemaId": "model-mixins/spin-polarization", + "$schema": "http://json-schema.org/draft-04/schema#", + "type": "object", + "properties": { + "parameters": { + "type": "object", + "properties": { + "spinPolarization": { + "type": "string", + "$ref": "./enum_options.json#/spinPolarization" + } + } + } + } +} From 35213aad68c06b850e9a306e93297ea1b7b224b9 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 19 Apr 2023 10:30:45 -0700 Subject: [PATCH 006/135] chore: add spin orbit coupling mixin --- schema/model_mixins/spin_orbit_coupling.json | 15 +++++++++++++++ 1 file changed, 15 insertions(+) create mode 100644 schema/model_mixins/spin_orbit_coupling.json diff --git a/schema/model_mixins/spin_orbit_coupling.json b/schema/model_mixins/spin_orbit_coupling.json new file mode 100644 index 000000000..763aff09d --- /dev/null +++ b/schema/model_mixins/spin_orbit_coupling.json @@ -0,0 +1,15 @@ +{ + "schemaId": "model-mixins/spin-orbit-coupling", + "$schema": "http://json-schema.org/draft-04/schema#", + "type": "object", + "properties": { + "parameters": { + "type": "object", + "properties": { + "spinOrbitCoupling": { + "type": "boolean" + } + } + } + } +} From 799cdd76be39cc5349da1086dfe806f0f0f0501d Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 19 Apr 2023 10:31:17 -0700 Subject: [PATCH 007/135] chore: add dispersion correction mixin --- schema/model_mixins/dispersion_correction.json | 16 ++++++++++++++++ schema/model_mixins/enum_options.json | 9 +++++++++ schema/model_mixins/enum_options.yml | 6 ++++++ 3 files changed, 31 insertions(+) create mode 100644 schema/model_mixins/dispersion_correction.json diff --git a/schema/model_mixins/dispersion_correction.json b/schema/model_mixins/dispersion_correction.json new file mode 100644 index 000000000..6937f55a8 --- /dev/null +++ b/schema/model_mixins/dispersion_correction.json @@ -0,0 +1,16 @@ +{ + "schemaId": "model-mixins/dispersion-correction", + "$schema": "http://json-schema.org/draft-04/schema#", + "type": "object", + "properties": { + "parameters": { + "type": "object", + "properties": { + "dispersionCorrection": { + "type": "string", + "$ref": "./enum_options.json#/dispersionCorrection" + } + } + } + } +} diff --git a/schema/model_mixins/enum_options.json b/schema/model_mixins/enum_options.json index 51d8b33b9..776262434 100644 --- a/schema/model_mixins/enum_options.json +++ b/schema/model_mixins/enum_options.json @@ -5,5 +5,14 @@ "collinear", "non-collinear" ] + }, + "dispersionCorrection": { + "enum": [ + "none", + "DFT-D2", + "DFT-D3", + "XDM", + "TS" + ] } } diff --git a/schema/model_mixins/enum_options.yml b/schema/model_mixins/enum_options.yml index 674ff2fe6..34d8515d6 100644 --- a/schema/model_mixins/enum_options.yml +++ b/schema/model_mixins/enum_options.yml @@ -2,3 +2,9 @@ spinPolarization: !enum - none - collinear - non-collinear +dispersionCorrection: !enum + - none + - DFT-D2 + - DFT-D3 + - XDM + - TS From 9a66bf8aaddada009bd6f6ff46c96ba665c55f7c Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 19 Apr 2023 11:16:59 -0700 Subject: [PATCH 008/135] chore: add hubbard model mixin --- schema/model_mixins/enum_options.json | 5 +++++ schema/model_mixins/enum_options.yml | 2 ++ schema/model_mixins/hubbard.json | 16 ++++++++++++++++ 3 files changed, 23 insertions(+) create mode 100644 schema/model_mixins/hubbard.json diff --git a/schema/model_mixins/enum_options.json b/schema/model_mixins/enum_options.json index 776262434..5e6c2e30a 100644 --- a/schema/model_mixins/enum_options.json +++ b/schema/model_mixins/enum_options.json @@ -14,5 +14,10 @@ "XDM", "TS" ] + }, + "hubbardType": { + "enum": [ + "U" + ] } } diff --git a/schema/model_mixins/enum_options.yml b/schema/model_mixins/enum_options.yml index 34d8515d6..ea1e8403e 100644 --- a/schema/model_mixins/enum_options.yml +++ b/schema/model_mixins/enum_options.yml @@ -8,3 +8,5 @@ dispersionCorrection: !enum - DFT-D3 - XDM - TS +hubbardType: !enum + - U diff --git a/schema/model_mixins/hubbard.json b/schema/model_mixins/hubbard.json new file mode 100644 index 000000000..0b1f2f949 --- /dev/null +++ b/schema/model_mixins/hubbard.json @@ -0,0 +1,16 @@ +{ + "schemaId": "model-mixins/hubbard", + "$schema": "http://json-schema.org/draft-04/schema#", + "type": "object", + "properties": { + "parameters": { + "type": "object", + "properties": { + "hubbardType": { + "type": "string", + "$ref": "./enum_options.json#/hubbardType" + } + } + } + } +} From de36214c8d94b4034ee3800378cb31ac04a9ccca Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 19 Apr 2023 11:35:51 -0700 Subject: [PATCH 009/135] chore: add reusable categories schema --- schema/core/reusable/categories.json | 29 ++++++++++++++++++++++++++++ 1 file changed, 29 insertions(+) create mode 100644 schema/core/reusable/categories.json diff --git a/schema/core/reusable/categories.json b/schema/core/reusable/categories.json new file mode 100644 index 000000000..c6b9f7c00 --- /dev/null +++ b/schema/core/reusable/categories.json @@ -0,0 +1,29 @@ +{ + "schemaId": "core/reusable/categories", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "categories schema", + "description": "Used to categorize entities such as models and methods", + "type": "object", + "properties": { + "tier1": { + "description": "top-level category", + "$ref": "../primitive/slugified_entry_or_slug.json" + }, + "tier2": { + "description": "second level category", + "$ref": "../primitive/slugified_entry_or_slug.json" + }, + "tier3": { + "description": "third level category", + "$ref": "../primitive/slugified_entry_or_slug.json" + }, + "type": { + "description": "general type of the entity", + "$ref": "../primitive/slugified_entry_or_slug.json" + }, + "subtype": { + "description": "general subtype of the entity", + "$ref": "../primitive/slugified_entry_or_slug.json" + } + } +} From 11006619629bc5a7193a07acc3525698c9f943d7 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 19 Apr 2023 11:37:04 -0700 Subject: [PATCH 010/135] chore: adjust base model --- schema/new_model.json | 38 +++++++++----------------------------- 1 file changed, 9 insertions(+), 29 deletions(-) diff --git a/schema/new_model.json b/schema/new_model.json index f0fd530fe..33e7ee670 100644 --- a/schema/new_model.json +++ b/schema/new_model.json @@ -3,25 +3,13 @@ "$schema": "http://json-schema.org/draft-04/schema#", "title": "model schema (base)", "properties": { - "tier1": { - "description": "top-level category, e.g. `physics-based`", - "$ref": "core/primitive/slugified_entry_or_slug.json" + "categories": { + "description": "Model categories", + "$ref": "core/reusable/categories.json" }, - "tier2": { - "description": "second level category, e.g. `quantum mechanical`", - "$ref": "core/primitive/slugified_entry_or_slug.json" - }, - "tier3": { - "description": "third level category, e.g. `ab initio`", - "$ref": "core/primitive/slugified_entry_or_slug.json" - }, - "type": { - "description": "general type of the model, eg. `dft`", - "$ref": "core/primitive/slugified_entry_or_slug.json" - }, - "subtype": { - "description": "general subtype of the model, eg. `lda`", - "$ref": "core/primitive/slugified_entry_or_slug.json" + "parameters": { + "type": "object", + "description": "Model parameters defined in-place or via model mixins" }, "method": { "$ref": "method.json" @@ -29,21 +17,13 @@ "reference": { "$ref": "core/reference/literature.json" }, - "augmentations": { - "$ref": "model/augmentations.json" - }, - "modifiers": { - "$ref": "model/modifiers.json" - }, "tags": { - "$ref": "model/tags.json" + "$ref": "core/primitive/array_of_strings.json" } }, "required": [ - "tier1", - "tier2", - "tier3", - "type", + "categories", + "parameters", "method" ] } From 024903bef1f62091fbbe8100a7266de895736ed8 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 19 Apr 2023 11:59:49 -0700 Subject: [PATCH 011/135] chore: remove tags, modifier, and augmentation --- schema/model/augmentations.json | 11 ----- schema/model/modifiers.json | 11 ----- schema/model/tags.json | 11 ----- schema/models_directory/definitions.json | 17 ------- .../pb/qm/abin/configuration_interaction.json | 9 ---- .../augmentations.json | 17 ------- .../definitions.json | 10 ---- .../configuration_interaction/modifiers.json | 22 --------- .../abin/configuration_interaction/tags.json | 25 ---------- .../pb/qm/abin/definitions.json | 10 ---- .../pb/qm/abin/modifiers.json | 17 ------- .../models_directory/pb/qm/definitions.json | 47 ------------------- schema/models_directory/pb/qm/dft/ksdft.json | 9 ---- .../pb/qm/dft/ksdft/augmentations.json | 17 ------- .../pb/qm/dft/ksdft/definitions.json | 6 --- .../pb/qm/dft/ksdft/double_hybrid.json | 9 ---- .../ksdft/double_hybrid/augmentations.json | 17 ------- .../dft/ksdft/double_hybrid/definitions.json | 6 --- .../qm/dft/ksdft/double_hybrid/modifiers.json | 21 --------- .../pb/qm/dft/ksdft/double_hybrid/tags.json | 25 ---------- .../models_directory/pb/qm/dft/ksdft/gga.json | 9 ---- .../pb/qm/dft/ksdft/gga/augmentations.json | 17 ------- .../pb/qm/dft/ksdft/gga/definitions.json | 6 --- .../pb/qm/dft/ksdft/gga/modifiers.json | 21 --------- .../pb/qm/dft/ksdft/gga/tags.json | 25 ---------- .../pb/qm/dft/ksdft/hybrid.json | 9 ---- .../pb/qm/dft/ksdft/hybrid/augmentations.json | 17 ------- .../pb/qm/dft/ksdft/hybrid/definitions.json | 6 --- .../pb/qm/dft/ksdft/hybrid/modifiers.json | 21 --------- .../pb/qm/dft/ksdft/hybrid/tags.json | 25 ---------- .../models_directory/pb/qm/dft/ksdft/lda.json | 9 ---- .../pb/qm/dft/ksdft/lda/augmentations.json | 17 ------- .../pb/qm/dft/ksdft/lda/definitions.json | 6 --- .../pb/qm/dft/ksdft/lda/modifiers.json | 21 --------- .../pb/qm/dft/ksdft/lda/tags.json | 25 ---------- .../pb/qm/dft/ksdft/mgga.json | 9 ---- .../pb/qm/dft/ksdft/mgga/augmentations.json | 17 ------- .../pb/qm/dft/ksdft/mgga/definitions.json | 6 --- .../pb/qm/dft/ksdft/mgga/modifiers.json | 21 --------- .../pb/qm/dft/ksdft/mgga/tags.json | 25 ---------- .../pb/qm/dft/ksdft/modifiers.json | 21 --------- .../pb/qm/dft/ksdft/tags.json | 25 ---------- schema/models_directory/pb/qm/semp.json | 9 ---- .../pb/qm/semp/augmentations.json | 17 ------- .../pb/qm/semp/definitions.json | 6 --- .../pb/qm/semp/modifiers.json | 17 ------- schema/models_directory/pb/qm/semp/tags.json | 17 ------- schema/models_directory/pb/qm/tags.json | 17 ------- 48 files changed, 758 deletions(-) delete mode 100644 schema/model/augmentations.json delete mode 100644 schema/model/modifiers.json delete mode 100644 schema/model/tags.json delete mode 100644 schema/models_directory/definitions.json delete mode 100644 schema/models_directory/pb/qm/abin/configuration_interaction/augmentations.json delete mode 100644 schema/models_directory/pb/qm/abin/configuration_interaction/definitions.json delete mode 100644 schema/models_directory/pb/qm/abin/configuration_interaction/modifiers.json delete mode 100644 schema/models_directory/pb/qm/abin/configuration_interaction/tags.json delete mode 100644 schema/models_directory/pb/qm/abin/definitions.json delete mode 100644 schema/models_directory/pb/qm/abin/modifiers.json delete mode 100644 schema/models_directory/pb/qm/definitions.json delete mode 100644 schema/models_directory/pb/qm/dft/ksdft/augmentations.json delete mode 100644 schema/models_directory/pb/qm/dft/ksdft/definitions.json delete mode 100644 schema/models_directory/pb/qm/dft/ksdft/double_hybrid/augmentations.json delete mode 100644 schema/models_directory/pb/qm/dft/ksdft/double_hybrid/definitions.json delete mode 100644 schema/models_directory/pb/qm/dft/ksdft/double_hybrid/modifiers.json delete mode 100644 schema/models_directory/pb/qm/dft/ksdft/double_hybrid/tags.json delete mode 100644 schema/models_directory/pb/qm/dft/ksdft/gga/augmentations.json delete mode 100644 schema/models_directory/pb/qm/dft/ksdft/gga/definitions.json delete mode 100644 schema/models_directory/pb/qm/dft/ksdft/gga/modifiers.json delete mode 100644 schema/models_directory/pb/qm/dft/ksdft/gga/tags.json delete mode 100644 schema/models_directory/pb/qm/dft/ksdft/hybrid/augmentations.json delete mode 100644 schema/models_directory/pb/qm/dft/ksdft/hybrid/definitions.json delete mode 100644 schema/models_directory/pb/qm/dft/ksdft/hybrid/modifiers.json delete mode 100644 schema/models_directory/pb/qm/dft/ksdft/hybrid/tags.json delete mode 100644 schema/models_directory/pb/qm/dft/ksdft/lda/augmentations.json delete mode 100644 schema/models_directory/pb/qm/dft/ksdft/lda/definitions.json delete mode 100644 schema/models_directory/pb/qm/dft/ksdft/lda/modifiers.json delete mode 100644 schema/models_directory/pb/qm/dft/ksdft/lda/tags.json delete mode 100644 schema/models_directory/pb/qm/dft/ksdft/mgga/augmentations.json delete mode 100644 schema/models_directory/pb/qm/dft/ksdft/mgga/definitions.json delete mode 100644 schema/models_directory/pb/qm/dft/ksdft/mgga/modifiers.json delete mode 100644 schema/models_directory/pb/qm/dft/ksdft/mgga/tags.json delete mode 100644 schema/models_directory/pb/qm/dft/ksdft/modifiers.json delete mode 100644 schema/models_directory/pb/qm/dft/ksdft/tags.json delete mode 100644 schema/models_directory/pb/qm/semp/augmentations.json delete mode 100644 schema/models_directory/pb/qm/semp/definitions.json delete mode 100644 schema/models_directory/pb/qm/semp/modifiers.json delete mode 100644 schema/models_directory/pb/qm/semp/tags.json delete mode 100644 schema/models_directory/pb/qm/tags.json diff --git a/schema/model/augmentations.json b/schema/model/augmentations.json deleted file mode 100644 index 18d8a3086..000000000 --- a/schema/model/augmentations.json +++ /dev/null @@ -1,11 +0,0 @@ -{ - "schemaId": "model/augmentations", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "model augmentation schema", - "description": "Descriptive properties of a model, that do not change the underlying physical principles of the model. Example: localization for local-orbital DFT.", - "allOf": [ - { - "$ref": "../core/primitive/array_of_strings.json" - } - ] -} diff --git a/schema/model/modifiers.json b/schema/model/modifiers.json deleted file mode 100644 index 1c67e9712..000000000 --- a/schema/model/modifiers.json +++ /dev/null @@ -1,11 +0,0 @@ -{ - "schemaId": "model/modifiers", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "model modifications schema", - "description": "Additions to a model, that expand upon the underlying physical principle without fundamentally changing the working equations (e.g. in a linear fashion). Examples: Hubbard U, external potential, explicit correlation", - "allOf": [ - { - "$ref": "../core/primitive/array_of_strings.json" - } - ] -} diff --git a/schema/model/tags.json b/schema/model/tags.json deleted file mode 100644 index 646e8aee9..000000000 --- a/schema/model/tags.json +++ /dev/null @@ -1,11 +0,0 @@ -{ - "schemaId": "model/tags", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "model tags schema", - "description": "Descriptive (searchable) attributes of model, generic. Example: user-adjustable.", - "allOf": [ - { - "$ref": "../core/primitive/array_of_strings.json" - } - ] -} diff --git a/schema/models_directory/definitions.json b/schema/models_directory/definitions.json deleted file mode 100644 index db6e69253..000000000 --- a/schema/models_directory/definitions.json +++ /dev/null @@ -1,17 +0,0 @@ -{ - "schemaId": "models-directory/definitions", - "description": "Universal attributes applicable to most models", - "tags": { - "enum": [ - "user-adjustable" - ] - }, - "augmentations": { - "enum": [] - }, - "modifiers": { - "enum": [ - "external-field" - ] - } -} diff --git a/schema/models_directory/pb/qm/abin/configuration_interaction.json b/schema/models_directory/pb/qm/abin/configuration_interaction.json index 7ebf15803..b26cbf35d 100644 --- a/schema/models_directory/pb/qm/abin/configuration_interaction.json +++ b/schema/models_directory/pb/qm/abin/configuration_interaction.json @@ -36,15 +36,6 @@ "slug": "mrcisd" } ] - }, - "augmentations": { - "$ref": "configuration_interaction/augmentations.json" - }, - "modifiers": { - "$ref": "configuration_interaction/modifiers.json" - }, - "tags": { - "$ref": "configuration_interaction/tags.json" } } } diff --git a/schema/models_directory/pb/qm/abin/configuration_interaction/augmentations.json b/schema/models_directory/pb/qm/abin/configuration_interaction/augmentations.json deleted file mode 100644 index 2524bb82b..000000000 --- a/schema/models_directory/pb/qm/abin/configuration_interaction/augmentations.json +++ /dev/null @@ -1,17 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/abin/configuration-interaction/augmentations", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../../../../../model/augmentations.json" - } - ], - "description": "Augmentations specific to this model type only.", - "items": { - "anyOf": [ - { - "$ref": "definitions.json#/augmentations" - } - ] - } -} diff --git a/schema/models_directory/pb/qm/abin/configuration_interaction/definitions.json b/schema/models_directory/pb/qm/abin/configuration_interaction/definitions.json deleted file mode 100644 index ab753cb8d..000000000 --- a/schema/models_directory/pb/qm/abin/configuration_interaction/definitions.json +++ /dev/null @@ -1,10 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/abin/configuration-interaction/definitions", - "tags": { - "enum": [ - "excited-states" - ] - }, - "augmentations": {}, - "modifiers": {} -} diff --git a/schema/models_directory/pb/qm/abin/configuration_interaction/modifiers.json b/schema/models_directory/pb/qm/abin/configuration_interaction/modifiers.json deleted file mode 100644 index 5572838fe..000000000 --- a/schema/models_directory/pb/qm/abin/configuration_interaction/modifiers.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/abin/configuration-interaction/modifiers", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../../../../../model/modifiers.json" - } - ], - "description": "Modifiers specific to this model type only.", - "items": { - "anyOf": [ - { - "description": "CI modifiers", - "$ref": "definitions.json#/modifiers" - }, - { - "description": "ab initio modifiers", - "$ref": "../definitions.json#/modifiers" - } - ] - } -} diff --git a/schema/models_directory/pb/qm/abin/configuration_interaction/tags.json b/schema/models_directory/pb/qm/abin/configuration_interaction/tags.json deleted file mode 100644 index 893838baf..000000000 --- a/schema/models_directory/pb/qm/abin/configuration_interaction/tags.json +++ /dev/null @@ -1,25 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/abin/configuration-interaction/tags", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../../../../../model/tags.json" - } - ], - "description": "Tags specific to this model type only.", - "items": { - "anyOf": [ - { - "$ref": "definitions.json#/tags" - }, - { - "description": "QM definitions", - "$ref": "../../definitions.json#/scaling/6" - }, - { - "description": "Universal definitions", - "$ref": "../../../../definitions.json#/tags" - } - ] - } -} diff --git a/schema/models_directory/pb/qm/abin/definitions.json b/schema/models_directory/pb/qm/abin/definitions.json deleted file mode 100644 index 0e0a95882..000000000 --- a/schema/models_directory/pb/qm/abin/definitions.json +++ /dev/null @@ -1,10 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/abin/definitions", - "tags": {}, - "augmentations": {}, - "modifiers": { - "enum": [ - "multi-reference" - ] - } -} diff --git a/schema/models_directory/pb/qm/abin/modifiers.json b/schema/models_directory/pb/qm/abin/modifiers.json deleted file mode 100644 index a27f8db05..000000000 --- a/schema/models_directory/pb/qm/abin/modifiers.json +++ /dev/null @@ -1,17 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/abin/modifiers", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../../../../model/modifiers.json" - } - ], - "description": "Modifiers specific to ab initio only.", - "items": { - "anyOf": [ - { - "$ref": "definitions.json#/modifiers" - } - ] - } -} diff --git a/schema/models_directory/pb/qm/definitions.json b/schema/models_directory/pb/qm/definitions.json deleted file mode 100644 index 75506b00b..000000000 --- a/schema/models_directory/pb/qm/definitions.json +++ /dev/null @@ -1,47 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/definitions", - "scaling": { - "1": { - "enum": [ - "scaling-degree:1" - ] - }, - "2": { - "enum": [ - "scaling-degree:2" - ] - }, - "3": { - "enum": [ - "scaling-degree:3" - ] - }, - "4": { - "enum": [ - "scaling-degree:4" - ] - }, - "5": { - "enum": [ - "scaling-degree:5" - ] - }, - "6": { - "enum": [ - "scaling-degree:6" - ] - }, - "description": "Scaling degree w.r.t. system size. Used for tags" - }, - "tags": { - "enum": [ - "excited-states" - ] - }, - "augmentations": {}, - "modifiers": { - "enum": [ - "soc" - ] - } -} diff --git a/schema/models_directory/pb/qm/dft/ksdft.json b/schema/models_directory/pb/qm/dft/ksdft.json index 11e03a176..b2fda2845 100644 --- a/schema/models_directory/pb/qm/dft/ksdft.json +++ b/schema/models_directory/pb/qm/dft/ksdft.json @@ -15,15 +15,6 @@ "slug": "ksdft" } ] - }, - "augmentations": { - "$ref": "ksdft/augmentations.json" - }, - "modifiers": { - "$ref": "ksdft/modifiers.json" - }, - "tags": { - "$ref": "ksdft/tags.json" } } } diff --git a/schema/models_directory/pb/qm/dft/ksdft/augmentations.json b/schema/models_directory/pb/qm/dft/ksdft/augmentations.json deleted file mode 100644 index 3b082e8ae..000000000 --- a/schema/models_directory/pb/qm/dft/ksdft/augmentations.json +++ /dev/null @@ -1,17 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/ksdft/augmentations", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../../../../../model/augmentations.json" - } - ], - "description": "Augmentations specific to DFT model type only.", - "items": { - "anyOf": [ - { - "$ref": "definitions.json#/augmentations" - } - ] - } -} diff --git a/schema/models_directory/pb/qm/dft/ksdft/definitions.json b/schema/models_directory/pb/qm/dft/ksdft/definitions.json deleted file mode 100644 index 0bc0d153d..000000000 --- a/schema/models_directory/pb/qm/dft/ksdft/definitions.json +++ /dev/null @@ -1,6 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/ksdft/definitions", - "tags": {}, - "augmentations": {}, - "modifiers": {} -} diff --git a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid.json b/schema/models_directory/pb/qm/dft/ksdft/double_hybrid.json index ada8985dd..5b6356bdb 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid.json +++ b/schema/models_directory/pb/qm/dft/ksdft/double_hybrid.json @@ -24,14 +24,5 @@ "$ref": "double_hybrid/range_separated_functional.json" } ] - }, - "augmentations": { - "$ref": "double_hybrid/augmentations.json" - }, - "modifiers": { - "$ref": "double_hybrid/modifiers.json" - }, - "tags": { - "$ref": "double_hybrid/tags.json" } } diff --git a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/augmentations.json b/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/augmentations.json deleted file mode 100644 index 4c46a4245..000000000 --- a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/augmentations.json +++ /dev/null @@ -1,17 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/ksdft/double-hybrid/augmentations", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../../../../../../model/augmentations.json" - } - ], - "description": "Augmentations specific to hybrid functionals only.", - "items": { - "anyOf": [ - { - "$ref": "definitions.json#/augmentations" - } - ] - } -} diff --git a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/definitions.json b/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/definitions.json deleted file mode 100644 index cb91241d5..000000000 --- a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/definitions.json +++ /dev/null @@ -1,6 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/ksdft/double-hybrid/definitions", - "tags": {}, - "augmentations": {}, - "modifiers": {} -} diff --git a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/modifiers.json b/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/modifiers.json deleted file mode 100644 index 7b1b4079f..000000000 --- a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/modifiers.json +++ /dev/null @@ -1,21 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/ksdft/double-hybrid/modifiers", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../../../../../../model/modifiers.json" - } - ], - "description": "Modifiers specific to hybrid functionals only.", - "items": { - "anyOf": [ - { - "$ref": "definitions.json#/modifiers" - }, - { - "description": "Universal of modifiers", - "$ref": "../../../../../definitions.json#/modifiers" - } - ] - } -} diff --git a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/tags.json b/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/tags.json deleted file mode 100644 index 8f8b39258..000000000 --- a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/tags.json +++ /dev/null @@ -1,25 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/ksdft/double-hybrid/tags", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../../../../../../model/tags.json" - } - ], - "description": "Tags specific to hybrid functionals only.", - "items": { - "anyOf": [ - { - "$ref": "definitions.json#/tags" - }, - { - "description": "QM definitions", - "$ref": "../../../definitions.json#/scaling/3" - }, - { - "description": "Universal definitions", - "$ref": "../../../../../definitions.json#/tags" - } - ] - } -} diff --git a/schema/models_directory/pb/qm/dft/ksdft/gga.json b/schema/models_directory/pb/qm/dft/ksdft/gga.json index b50e48769..b497079f6 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/gga.json +++ b/schema/models_directory/pb/qm/dft/ksdft/gga.json @@ -17,14 +17,5 @@ }, "functional": { "$ref": "gga/functional.json" - }, - "augmentations": { - "$ref": "gga/augmentations.json" - }, - "modifiers": { - "$ref": "gga/modifiers.json" - }, - "tags": { - "$ref": "gga/tags.json" } } diff --git a/schema/models_directory/pb/qm/dft/ksdft/gga/augmentations.json b/schema/models_directory/pb/qm/dft/ksdft/gga/augmentations.json deleted file mode 100644 index 4e0495c37..000000000 --- a/schema/models_directory/pb/qm/dft/ksdft/gga/augmentations.json +++ /dev/null @@ -1,17 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/ksdft/gga/augmentations", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../../../../../../model/augmentations.json" - } - ], - "description": "Augmentations specific to GGA functionals only.", - "items": { - "anyOf": [ - { - "$ref": "definitions.json#/augmentations" - } - ] - } -} diff --git a/schema/models_directory/pb/qm/dft/ksdft/gga/definitions.json b/schema/models_directory/pb/qm/dft/ksdft/gga/definitions.json deleted file mode 100644 index 41cbc421c..000000000 --- a/schema/models_directory/pb/qm/dft/ksdft/gga/definitions.json +++ /dev/null @@ -1,6 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/ksdft/gga/definitions", - "tags": {}, - "augmentations": {}, - "modifiers": {} -} diff --git a/schema/models_directory/pb/qm/dft/ksdft/gga/modifiers.json b/schema/models_directory/pb/qm/dft/ksdft/gga/modifiers.json deleted file mode 100644 index dd046ddf9..000000000 --- a/schema/models_directory/pb/qm/dft/ksdft/gga/modifiers.json +++ /dev/null @@ -1,21 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/ksdft/gga/modifiers", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../../../../../../model/modifiers.json" - } - ], - "description": "Modifiers specific to GGA functionals only.", - "items": { - "anyOf": [ - { - "$ref": "definitions.json#/modifiers" - }, - { - "description": "Universal of modifiers", - "$ref": "../../../../../definitions.json#/modifiers" - } - ] - } -} diff --git a/schema/models_directory/pb/qm/dft/ksdft/gga/tags.json b/schema/models_directory/pb/qm/dft/ksdft/gga/tags.json deleted file mode 100644 index 9d8065676..000000000 --- a/schema/models_directory/pb/qm/dft/ksdft/gga/tags.json +++ /dev/null @@ -1,25 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/ksdft/gga/tags", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../../../../../../model/tags.json" - } - ], - "description": "Tags specific to GGA functionals only.", - "items": { - "anyOf": [ - { - "$ref": "definitions.json#/tags" - }, - { - "description": "QM definitions", - "$ref": "../../../definitions.json#/scaling/3" - }, - { - "description": "Universal definitions", - "$ref": "../../../../../definitions.json#/tags" - } - ] - } -} diff --git a/schema/models_directory/pb/qm/dft/ksdft/hybrid.json b/schema/models_directory/pb/qm/dft/ksdft/hybrid.json index 920c1ed3b..9f71f76f2 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/hybrid.json +++ b/schema/models_directory/pb/qm/dft/ksdft/hybrid.json @@ -24,14 +24,5 @@ "$ref": "hybrid/range_separated_functional.json" } ] - }, - "augmentations": { - "$ref": "hybrid/augmentations.json" - }, - "modifiers": { - "$ref": "hybrid/modifiers.json" - }, - "tags": { - "$ref": "hybrid/tags.json" } } diff --git a/schema/models_directory/pb/qm/dft/ksdft/hybrid/augmentations.json b/schema/models_directory/pb/qm/dft/ksdft/hybrid/augmentations.json deleted file mode 100644 index cabe7d3c3..000000000 --- a/schema/models_directory/pb/qm/dft/ksdft/hybrid/augmentations.json +++ /dev/null @@ -1,17 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/ksdft/hybrid/augmentations", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../../../../../../model/augmentations.json" - } - ], - "description": "Augmentations specific to hybrid functionals only.", - "items": { - "anyOf": [ - { - "$ref": "definitions.json#/augmentations" - } - ] - } -} diff --git a/schema/models_directory/pb/qm/dft/ksdft/hybrid/definitions.json b/schema/models_directory/pb/qm/dft/ksdft/hybrid/definitions.json deleted file mode 100644 index 133a89d87..000000000 --- a/schema/models_directory/pb/qm/dft/ksdft/hybrid/definitions.json +++ /dev/null @@ -1,6 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/ksdft/hybrid/definitions", - "tags": {}, - "augmentations": {}, - "modifiers": {} -} diff --git a/schema/models_directory/pb/qm/dft/ksdft/hybrid/modifiers.json b/schema/models_directory/pb/qm/dft/ksdft/hybrid/modifiers.json deleted file mode 100644 index a463aa69a..000000000 --- a/schema/models_directory/pb/qm/dft/ksdft/hybrid/modifiers.json +++ /dev/null @@ -1,21 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/ksdft/hybrid/modifiers", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../../../../../../model/modifiers.json" - } - ], - "description": "Modifiers specific to hybrid functionals only.", - "items": { - "anyOf": [ - { - "$ref": "definitions.json#/modifiers" - }, - { - "description": "Universal of modifiers", - "$ref": "../../../../../definitions.json#/modifiers" - } - ] - } -} diff --git a/schema/models_directory/pb/qm/dft/ksdft/hybrid/tags.json b/schema/models_directory/pb/qm/dft/ksdft/hybrid/tags.json deleted file mode 100644 index 012270dad..000000000 --- a/schema/models_directory/pb/qm/dft/ksdft/hybrid/tags.json +++ /dev/null @@ -1,25 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/ksdft/hybrid/tags", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../../../../../../model/tags.json" - } - ], - "description": "Tags specific to hybrid functionals only.", - "items": { - "anyOf": [ - { - "$ref": "definitions.json#/tags" - }, - { - "description": "QM definitions", - "$ref": "../../../definitions.json#/scaling/3" - }, - { - "description": "Universal definitions", - "$ref": "../../../../../definitions.json#/tags" - } - ] - } -} diff --git a/schema/models_directory/pb/qm/dft/ksdft/lda.json b/schema/models_directory/pb/qm/dft/ksdft/lda.json index bfb595a0a..e39466bff 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/lda.json +++ b/schema/models_directory/pb/qm/dft/ksdft/lda.json @@ -17,14 +17,5 @@ }, "functional": { "$ref": "lda/functional.json" - }, - "augmentations": { - "$ref": "lda/augmentations.json" - }, - "modifiers": { - "$ref": "lda/modifiers.json" - }, - "tags": { - "$ref": "lda/tags.json" } } diff --git a/schema/models_directory/pb/qm/dft/ksdft/lda/augmentations.json b/schema/models_directory/pb/qm/dft/ksdft/lda/augmentations.json deleted file mode 100644 index 9871a8819..000000000 --- a/schema/models_directory/pb/qm/dft/ksdft/lda/augmentations.json +++ /dev/null @@ -1,17 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/ksdft/lda/augmentations", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../../../../../../model/augmentations.json" - } - ], - "description": "Augmentations specific to LDA functionals only.", - "items": { - "anyOf": [ - { - "$ref": "definitions.json#/augmentations" - } - ] - } -} diff --git a/schema/models_directory/pb/qm/dft/ksdft/lda/definitions.json b/schema/models_directory/pb/qm/dft/ksdft/lda/definitions.json deleted file mode 100644 index 6583aad79..000000000 --- a/schema/models_directory/pb/qm/dft/ksdft/lda/definitions.json +++ /dev/null @@ -1,6 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/ksdft/lda/definitions", - "tags": {}, - "augmentations": {}, - "modifiers": {} -} diff --git a/schema/models_directory/pb/qm/dft/ksdft/lda/modifiers.json b/schema/models_directory/pb/qm/dft/ksdft/lda/modifiers.json deleted file mode 100644 index 83a1296e9..000000000 --- a/schema/models_directory/pb/qm/dft/ksdft/lda/modifiers.json +++ /dev/null @@ -1,21 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/ksdft/lda/modifiers", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../../../../../../model/modifiers.json" - } - ], - "description": "Modifiers specific to LDA functionals only.", - "items": { - "anyOf": [ - { - "$ref": "definitions.json#/modifiers" - }, - { - "description": "Universal of modifiers", - "$ref": "../../../../../definitions.json#/modifiers" - } - ] - } -} diff --git a/schema/models_directory/pb/qm/dft/ksdft/lda/tags.json b/schema/models_directory/pb/qm/dft/ksdft/lda/tags.json deleted file mode 100644 index ff9a4e73d..000000000 --- a/schema/models_directory/pb/qm/dft/ksdft/lda/tags.json +++ /dev/null @@ -1,25 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/ksdft/lda/tags", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../../../../../../model/tags.json" - } - ], - "description": "Tags specific to LDA functionals only.", - "items": { - "anyOf": [ - { - "$ref": "definitions.json#/tags" - }, - { - "description": "QM definitions", - "$ref": "../../../definitions.json#/scaling/3" - }, - { - "description": "Universal definitions", - "$ref": "../../../../../definitions.json#/tags" - } - ] - } -} diff --git a/schema/models_directory/pb/qm/dft/ksdft/mgga.json b/schema/models_directory/pb/qm/dft/ksdft/mgga.json index 2c7f4f5b1..a5c4edbec 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/mgga.json +++ b/schema/models_directory/pb/qm/dft/ksdft/mgga.json @@ -17,14 +17,5 @@ }, "functional": { "$ref": "mgga/functional.json" - }, - "augmentations": { - "$ref": "mgga/augmentations.json" - }, - "modifiers": { - "$ref": "mgga/modifiers.json" - }, - "tags": { - "$ref": "mgga/tags.json" } } diff --git a/schema/models_directory/pb/qm/dft/ksdft/mgga/augmentations.json b/schema/models_directory/pb/qm/dft/ksdft/mgga/augmentations.json deleted file mode 100644 index 3b7984595..000000000 --- a/schema/models_directory/pb/qm/dft/ksdft/mgga/augmentations.json +++ /dev/null @@ -1,17 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/ksdft/mgga/augmentations", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../../../../../../model/augmentations.json" - } - ], - "description": "Augmentations specific to meta-GGA functionals only.", - "items": { - "anyOf": [ - { - "$ref": "definitions.json#/augmentations" - } - ] - } -} diff --git a/schema/models_directory/pb/qm/dft/ksdft/mgga/definitions.json b/schema/models_directory/pb/qm/dft/ksdft/mgga/definitions.json deleted file mode 100644 index ca4bd23be..000000000 --- a/schema/models_directory/pb/qm/dft/ksdft/mgga/definitions.json +++ /dev/null @@ -1,6 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/ksdft/mgga/definitions", - "tags": {}, - "augmentations": {}, - "modifiers": {} -} diff --git a/schema/models_directory/pb/qm/dft/ksdft/mgga/modifiers.json b/schema/models_directory/pb/qm/dft/ksdft/mgga/modifiers.json deleted file mode 100644 index 07f19499c..000000000 --- a/schema/models_directory/pb/qm/dft/ksdft/mgga/modifiers.json +++ /dev/null @@ -1,21 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/ksdft/mgga/modifiers", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../../../../../../model/modifiers.json" - } - ], - "description": "Modifiers specific to meta-GGA functionals only.", - "items": { - "anyOf": [ - { - "$ref": "definitions.json#/modifiers" - }, - { - "description": "Universal of modifiers", - "$ref": "../../../../../definitions.json#/modifiers" - } - ] - } -} diff --git a/schema/models_directory/pb/qm/dft/ksdft/mgga/tags.json b/schema/models_directory/pb/qm/dft/ksdft/mgga/tags.json deleted file mode 100644 index 38fc69ab6..000000000 --- a/schema/models_directory/pb/qm/dft/ksdft/mgga/tags.json +++ /dev/null @@ -1,25 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/ksdft/mgga/tags", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../../../../../../model/tags.json" - } - ], - "description": "Tags specific to meta-GGA functionals only.", - "items": { - "anyOf": [ - { - "$ref": "definitions.json#/tags" - }, - { - "description": "QM definitions", - "$ref": "../../../definitions.json#/scaling/3" - }, - { - "description": "Universal definitions", - "$ref": "../../../../../definitions.json#/tags" - } - ] - } -} diff --git a/schema/models_directory/pb/qm/dft/ksdft/modifiers.json b/schema/models_directory/pb/qm/dft/ksdft/modifiers.json deleted file mode 100644 index cca9f66fc..000000000 --- a/schema/models_directory/pb/qm/dft/ksdft/modifiers.json +++ /dev/null @@ -1,21 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/ksdft/modifiers", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../../../../../model/modifiers.json" - } - ], - "description": "Modifiers specific to this model type only.", - "items": { - "anyOf": [ - { - "$ref": "definitions.json#/modifiers" - }, - { - "description": "Universal of modifiers", - "$ref": "../../../../definitions.json#/modifiers" - } - ] - } -} diff --git a/schema/models_directory/pb/qm/dft/ksdft/tags.json b/schema/models_directory/pb/qm/dft/ksdft/tags.json deleted file mode 100644 index ef2bee6ee..000000000 --- a/schema/models_directory/pb/qm/dft/ksdft/tags.json +++ /dev/null @@ -1,25 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/ksdft/tags", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../../../../../model/tags.json" - } - ], - "description": "Tags specific to DFT model type only.", - "items": { - "anyOf": [ - { - "$ref": "definitions.json#/tags" - }, - { - "description": "QM definitions", - "$ref": "../../definitions.json#/scaling/3" - }, - { - "description": "Universal definitions", - "$ref": "../../../../definitions.json#/tags" - } - ] - } -} diff --git a/schema/models_directory/pb/qm/semp.json b/schema/models_directory/pb/qm/semp.json index 7dd68ca69..83c9b65c7 100644 --- a/schema/models_directory/pb/qm/semp.json +++ b/schema/models_directory/pb/qm/semp.json @@ -39,15 +39,6 @@ "slug": "dftb3" } ] - }, - "augmentations": { - "$ref": "semp/augmentations.json" - }, - "modifiers": { - "$ref": "semp/modifiers.json" - }, - "tags": { - "$ref": "semp/tags.json" } } } diff --git a/schema/models_directory/pb/qm/semp/augmentations.json b/schema/models_directory/pb/qm/semp/augmentations.json deleted file mode 100644 index 91c4491e8..000000000 --- a/schema/models_directory/pb/qm/semp/augmentations.json +++ /dev/null @@ -1,17 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/semp/augmentations", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../../../../model/augmentations.json" - } - ], - "description": "Augmentations specific to semi-empirical type only.", - "items": { - "anyOf": [ - { - "$ref": "definitions.json#/augmentations" - } - ] - } -} diff --git a/schema/models_directory/pb/qm/semp/definitions.json b/schema/models_directory/pb/qm/semp/definitions.json deleted file mode 100644 index b77774af6..000000000 --- a/schema/models_directory/pb/qm/semp/definitions.json +++ /dev/null @@ -1,6 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/semp/definitions", - "tags": {}, - "augmentations": {}, - "modifiers": {} -} diff --git a/schema/models_directory/pb/qm/semp/modifiers.json b/schema/models_directory/pb/qm/semp/modifiers.json deleted file mode 100644 index cd5190af0..000000000 --- a/schema/models_directory/pb/qm/semp/modifiers.json +++ /dev/null @@ -1,17 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/semp/modifiers", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../../../../model/modifiers.json" - } - ], - "description": "Modifiers specific to semi-empirical type only.", - "items": { - "anyOf": [ - { - "$ref": "definitions.json#/modifiers" - } - ] - } -} diff --git a/schema/models_directory/pb/qm/semp/tags.json b/schema/models_directory/pb/qm/semp/tags.json deleted file mode 100644 index 2e9608802..000000000 --- a/schema/models_directory/pb/qm/semp/tags.json +++ /dev/null @@ -1,17 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/semp/tags", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../../../../model/tags.json" - } - ], - "description": "Tags specific to semi-empirical type only.", - "items": { - "anyOf": [ - { - "$ref": "definitions.json#/tags" - } - ] - } -} diff --git a/schema/models_directory/pb/qm/tags.json b/schema/models_directory/pb/qm/tags.json deleted file mode 100644 index cd9561f4f..000000000 --- a/schema/models_directory/pb/qm/tags.json +++ /dev/null @@ -1,17 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/tags", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../../../model/tags.json" - } - ], - "description": "Tags specific to quantum-mechanical type only.", - "items": { - "anyOf": [ - { - "$ref": "definitions.json#/tags" - } - ] - } -} From ccdf76198f9c5425b575b820a5024304e2534382 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 19 Apr 2023 16:21:20 -0700 Subject: [PATCH 012/135] chore: exclude non-JSON files when parsing --- src/py/esse/utils.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/py/esse/utils.py b/src/py/esse/utils.py index 2e031b16b..fc09bd035 100644 --- a/src/py/esse/utils.py +++ b/src/py/esse/utils.py @@ -36,6 +36,8 @@ def parseIncludeReferenceStatementsByDir(dir_path): data = [] for root, dirs, files in os.walk(dir_path): for file_ in files: + if os.path.splitext(file_)[1] != ".json": + continue file_path = os.path.join(root, file_) data.append(parseIncludeReferenceStatements(file_path)) return data From 71b6919f2f6cd0a7208744ab7bf9301b277e8275 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 19 Apr 2023 16:25:25 -0700 Subject: [PATCH 013/135] chore: add mixins for dft functionals --- .../dft/mixins/double_hybrid_functional.json | 16 +++++++++++ .../pb/qm/dft/mixins/enum_options.json | 27 +++++++++++++++++++ .../pb/qm/dft/mixins/enum_options.yml | 10 +++++++ .../pb/qm/dft/mixins/gga_functional.json | 16 +++++++++++ .../pb/qm/dft/mixins/hybrid_functional.json | 16 +++++++++++ .../pb/qm/dft/mixins/lda_functional.json | 16 +++++++++++ .../pb/qm/dft/mixins/mgga_functional.json | 16 +++++++++++ 7 files changed, 117 insertions(+) create mode 100644 schema/models_directory/pb/qm/dft/mixins/double_hybrid_functional.json create mode 100644 schema/models_directory/pb/qm/dft/mixins/enum_options.json create mode 100644 schema/models_directory/pb/qm/dft/mixins/enum_options.yml create mode 100644 schema/models_directory/pb/qm/dft/mixins/gga_functional.json create mode 100644 schema/models_directory/pb/qm/dft/mixins/hybrid_functional.json create mode 100644 schema/models_directory/pb/qm/dft/mixins/lda_functional.json create mode 100644 schema/models_directory/pb/qm/dft/mixins/mgga_functional.json diff --git a/schema/models_directory/pb/qm/dft/mixins/double_hybrid_functional.json b/schema/models_directory/pb/qm/dft/mixins/double_hybrid_functional.json new file mode 100644 index 000000000..65dcfcf89 --- /dev/null +++ b/schema/models_directory/pb/qm/dft/mixins/double_hybrid_functional.json @@ -0,0 +1,16 @@ +{ + "schemaId": "models-directory/pb/qm/dft/mixins/double-hybrid-functional", + "$schema": "http://json-schema.org/draft-04/schema#", + "type": "object", + "properties": { + "parameters": { + "type": "object", + "properties": { + "functional": { + "type": "string", + "$ref": "./enum_options.json#/doubleHybrid" + } + } + } + } +} diff --git a/schema/models_directory/pb/qm/dft/mixins/enum_options.json b/schema/models_directory/pb/qm/dft/mixins/enum_options.json new file mode 100644 index 000000000..062b6f1e9 --- /dev/null +++ b/schema/models_directory/pb/qm/dft/mixins/enum_options.json @@ -0,0 +1,27 @@ +{ + "lda": { + "enum": [ + "pz" + ] + }, + "gga": { + "enum": [ + "pbe" + ] + }, + "mgga": { + "enum": [ + "scan" + ] + }, + "hybrid": { + "enum": [ + "hse06" + ] + }, + "doubleHybrid": { + "enum": [ + "b2plyp" + ] + } +} diff --git a/schema/models_directory/pb/qm/dft/mixins/enum_options.yml b/schema/models_directory/pb/qm/dft/mixins/enum_options.yml new file mode 100644 index 000000000..aa3cb2eb1 --- /dev/null +++ b/schema/models_directory/pb/qm/dft/mixins/enum_options.yml @@ -0,0 +1,10 @@ +lda: !enum + - pz +gga: !enum + - pbe +mgga: !enum + - scan +hybrid: !enum + - hse06 +doubleHybrid: !enum + - b2plyp diff --git a/schema/models_directory/pb/qm/dft/mixins/gga_functional.json b/schema/models_directory/pb/qm/dft/mixins/gga_functional.json new file mode 100644 index 000000000..9b72f90ac --- /dev/null +++ b/schema/models_directory/pb/qm/dft/mixins/gga_functional.json @@ -0,0 +1,16 @@ +{ + "schemaId": "models-directory/pb/qm/dft/mixins/gga-functional", + "$schema": "http://json-schema.org/draft-04/schema#", + "type": "object", + "properties": { + "parameters": { + "type": "object", + "properties": { + "functional": { + "type": "string", + "$ref": "./enum_options.json#/gga" + } + } + } + } +} diff --git a/schema/models_directory/pb/qm/dft/mixins/hybrid_functional.json b/schema/models_directory/pb/qm/dft/mixins/hybrid_functional.json new file mode 100644 index 000000000..2dcb5a021 --- /dev/null +++ b/schema/models_directory/pb/qm/dft/mixins/hybrid_functional.json @@ -0,0 +1,16 @@ +{ + "schemaId": "models-directory/pb/qm/dft/mixins/hybrid-functional", + "$schema": "http://json-schema.org/draft-04/schema#", + "type": "object", + "properties": { + "parameters": { + "type": "object", + "properties": { + "functional": { + "type": "string", + "$ref": "./enum_options.json#/hybrid" + } + } + } + } +} diff --git a/schema/models_directory/pb/qm/dft/mixins/lda_functional.json b/schema/models_directory/pb/qm/dft/mixins/lda_functional.json new file mode 100644 index 000000000..0647239ef --- /dev/null +++ b/schema/models_directory/pb/qm/dft/mixins/lda_functional.json @@ -0,0 +1,16 @@ +{ + "schemaId": "models-directory/pb/qm/dft/mixins/lda-functional", + "$schema": "http://json-schema.org/draft-04/schema#", + "type": "object", + "properties": { + "parameters": { + "type": "object", + "properties": { + "functional": { + "type": "string", + "$ref": "./enum_options.json#/lda" + } + } + } + } +} diff --git a/schema/models_directory/pb/qm/dft/mixins/mgga_functional.json b/schema/models_directory/pb/qm/dft/mixins/mgga_functional.json new file mode 100644 index 000000000..ae5dbf260 --- /dev/null +++ b/schema/models_directory/pb/qm/dft/mixins/mgga_functional.json @@ -0,0 +1,16 @@ +{ + "schemaId": "models-directory/pb/qm/dft/mixins/mgga-functional", + "$schema": "http://json-schema.org/draft-04/schema#", + "type": "object", + "properties": { + "parameters": { + "type": "object", + "properties": { + "functional": { + "type": "string", + "$ref": "./enum_options.json#/mgga" + } + } + } + } +} From 8a0787c77ff332d82c72c0767e6f2d340d63ac4f Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 19 Apr 2023 16:34:43 -0700 Subject: [PATCH 014/135] chore: use categories and parameters for DFT models --- example/models_directory/pb/qm/dft/ksdft.json | 37 +----------- .../models_directory/pb/qm/dft/ksdft/gga.json | 33 +++++++++++ .../pb/qm/dft/ksdft/hybrid.json | 33 +++++++++++ .../models_directory/pb/qm/dft/ksdft/lda.json | 56 +++++++++---------- schema/models_directory/pb.json | 16 ++++-- schema/models_directory/pb/qm.json | 16 ++++-- schema/models_directory/pb/qm/dft.json | 22 +++----- schema/models_directory/pb/qm/dft/ksdft.json | 27 +++++++-- .../pb/qm/dft/ksdft/double_hybrid.json | 31 +++++----- .../models_directory/pb/qm/dft/ksdft/gga.json | 29 +++++++--- .../pb/qm/dft/ksdft/hybrid.json | 31 +++++----- .../models_directory/pb/qm/dft/ksdft/lda.json | 29 +++++++--- .../pb/qm/dft/ksdft/mgga.json | 29 +++++++--- 13 files changed, 234 insertions(+), 155 deletions(-) create mode 100644 example/models_directory/pb/qm/dft/ksdft/gga.json create mode 100644 example/models_directory/pb/qm/dft/ksdft/hybrid.json diff --git a/example/models_directory/pb/qm/dft/ksdft.json b/example/models_directory/pb/qm/dft/ksdft.json index f65c8abd4..562813f11 100644 --- a/example/models_directory/pb/qm/dft/ksdft.json +++ b/example/models_directory/pb/qm/dft/ksdft.json @@ -1,38 +1,3 @@ { - "tier1": { - "name": "physics-based", - "slug": "pb" - }, - "tier2": { - "name": "quantum-mechanical", - "slug": "qm" - }, - "tier3": { - "name": "density functional theory", - "slug": "dft" - }, - "type": { - "name": "Kohn-Sham DFT", - "slug": "ksdft" - }, - "subtype": { - "name": "Generalized Gradient Approximation", - "slug": "gga" - }, - "functional": { - "...": "include(functional.json)" - }, - "dispersionModel": { - "...": "include(dispersion_models_directory/dft_d.json)" - }, - "method": { - "...": "include(../../../../methods_directory/pseudopotential.json)" - }, - "modifiers": [ - "soc" - ], - "tags": [ - "user-adjustable", - "scaling-degree:3" - ] + "...": "include(ksdft/lda.json)" } diff --git a/example/models_directory/pb/qm/dft/ksdft/gga.json b/example/models_directory/pb/qm/dft/ksdft/gga.json new file mode 100644 index 000000000..8b516620f --- /dev/null +++ b/example/models_directory/pb/qm/dft/ksdft/gga.json @@ -0,0 +1,33 @@ +{ + "name": "PBE-D3 (SOC)", + "categories": { + "tier1": { + "name": "physics-based", + "slug": "pb" + }, + "tier2": { + "name": "quantum-mechanical", + "slug": "qm" + }, + "tier3": { + "name": "density functional theory", + "slug": "dft" + }, + "type": { + "name": "Kohn-Sham DFT", + "slug": "ksdft" + }, + "subtype": { + "name": "Generalized Gradient Approximation", + "slug": "gga" + } + }, + "parameters": { + "functional": "pbe", + "spinOrbitCoupling": true, + "dispersionCorrection": "DFT-D3" + }, + "method": { + "...": "include(../../../../../methods_directory/pseudopotential.json)" + } +} diff --git a/example/models_directory/pb/qm/dft/ksdft/hybrid.json b/example/models_directory/pb/qm/dft/ksdft/hybrid.json new file mode 100644 index 000000000..90b12e074 --- /dev/null +++ b/example/models_directory/pb/qm/dft/ksdft/hybrid.json @@ -0,0 +1,33 @@ +{ + "name": "HSE06 (SOC)", + "categories": { + "tier1": { + "name": "physics-based", + "slug": "pb" + }, + "tier2": { + "name": "quantum-mechanical", + "slug": "qm" + }, + "tier3": { + "name": "density functional theory", + "slug": "dft" + }, + "type": { + "name": "Kohn-Sham DFT", + "slug": "ksdft" + }, + "subtype": { + "name": "Hybrid functional", + "slug": "hybrid" + } + }, + "parameters": { + "functional": "hse06", + "spinOrbitCoupling": true, + "spinPolarization": "non-collinear" + }, + "method": { + "...": "include(../../../../../methods_directory/pseudopotential.json)" + } +} diff --git a/example/models_directory/pb/qm/dft/ksdft/lda.json b/example/models_directory/pb/qm/dft/ksdft/lda.json index d7f7781ee..ac33f9357 100644 --- a/example/models_directory/pb/qm/dft/ksdft/lda.json +++ b/example/models_directory/pb/qm/dft/ksdft/lda.json @@ -1,35 +1,33 @@ { - "tier1": { - "name": "physics-based", - "slug": "pb" + "name": "PZ+U (magnetism)", + "categories": { + "tier1": { + "name": "physics-based", + "slug": "pb" + }, + "tier2": { + "name": "quantum-mechanical", + "slug": "qm" + }, + "tier3": { + "name": "density functional theory", + "slug": "dft" + }, + "type": { + "name": "Kohn-Sham DFT", + "slug": "ksdft" + }, + "subtype": { + "name": "Local Density Approximation", + "slug": "lda" + } }, - "tier2": { - "name": "quantum-mechanical", - "slug": "qm" - }, - "tier3": { - "name": "density functional theory", - "slug": "dft" - }, - "type": { - "name": "Kohn-Sham DFT", - "slug": "ksdft" - }, - "subtype": { - "name": "Local Density Approximation", - "slug": "lda" - }, - "functional": { - "...": "include(lda/functional.json)" + "parameters": { + "functional": "pz", + "spinPolarization": "collinear", + "hubbardType": "U" }, "method": { "...": "include(../../../../../methods_directory/pseudopotential.json)" - }, - "modifiers": [ - "soc" - ], - "tags": [ - "user-adjustable", - "scaling-degree:3" - ] + } } diff --git a/schema/models_directory/pb.json b/schema/models_directory/pb.json index 9259c0635..e1ab972a1 100644 --- a/schema/models_directory/pb.json +++ b/schema/models_directory/pb.json @@ -7,13 +7,17 @@ } ], "properties": { - "tier1": { - "enum": [ - { - "name": "physics-based", - "slug": "pb" + "categories": { + "properties": { + "tier1": { + "enum": [ + { + "name": "physics-based", + "slug": "pb" + } + ] } - ] + } } } } diff --git a/schema/models_directory/pb/qm.json b/schema/models_directory/pb/qm.json index bd11ecce5..f6cd8bc5b 100644 --- a/schema/models_directory/pb/qm.json +++ b/schema/models_directory/pb/qm.json @@ -7,13 +7,17 @@ } ], "properties": { - "tier2": { - "enum": [ - { - "name": "quantum-mechanical", - "slug": "qm" + "categories": { + "properties": { + "tier2": { + "enum": [ + { + "name": "quantum-mechanical", + "slug": "qm" + } + ] } - ] + } } } } diff --git a/schema/models_directory/pb/qm/dft.json b/schema/models_directory/pb/qm/dft.json index e57b45299..16706a4f3 100644 --- a/schema/models_directory/pb/qm/dft.json +++ b/schema/models_directory/pb/qm/dft.json @@ -7,19 +7,15 @@ } ], "properties": { - "tier3": { - "enum": [ - { - "name": "density functional theory", - "slug": "dft" - } - ] - }, - "functional": { - "$ref": "dft/functional.json" - }, - "dispersionModel": { - "$ref": "dft/dispersion_model.json" + "categories": { + "tier3": { + "enum": [ + { + "name": "density functional theory", + "slug": "dft" + } + ] + } } } } diff --git a/schema/models_directory/pb/qm/dft/ksdft.json b/schema/models_directory/pb/qm/dft/ksdft.json index b2fda2845..baee4fdbf 100644 --- a/schema/models_directory/pb/qm/dft/ksdft.json +++ b/schema/models_directory/pb/qm/dft/ksdft.json @@ -5,16 +5,31 @@ "allOf": [ { "$ref": "../dft.json" + }, + { + "$ref": "../../../../model_mixins/spin_polarization.json" + } + ], + "anyOf": [ + { + "$ref": "../../../../model_mixins/spin_orbit_coupling.json" + }, + { + "$ref": "../../../../model_mixins/dispersion_correction.json" } ], "properties": { - "type": { - "enum": [ - { - "name": "Kohn-Sham DFT", - "slug": "ksdft" + "categories": { + "properties": { + "type": { + "enum": [ + { + "name": "Kohn-Sham DFT", + "slug": "ksdft" + } + ] } - ] + } } } } diff --git a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid.json b/schema/models_directory/pb/qm/dft/ksdft/double_hybrid.json index 5b6356bdb..86b580996 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid.json +++ b/schema/models_directory/pb/qm/dft/ksdft/double_hybrid.json @@ -5,24 +5,23 @@ "allOf": [ { "$ref": "../ksdft.json" + }, + { + "$ref": "../mixins/double_hybrid_functional.json" } ], - "subtype": { - "enum": [ - { - "name": "Double hybrid functional", - "slug": "double-hybrid" - } - ] - }, - "functional": { - "oneOf": [ - { - "$ref": "double_hybrid/functional.json" - }, - { - "$ref": "double_hybrid/range_separated_functional.json" + "properties": { + "categories": { + "properties": { + "subtype": { + "enum": [ + { + "name": "Double hybrid functional", + "slug": "double-hybrid" + } + ] + } } - ] + } } } diff --git a/schema/models_directory/pb/qm/dft/ksdft/gga.json b/schema/models_directory/pb/qm/dft/ksdft/gga.json index b497079f6..35e1710e0 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/gga.json +++ b/schema/models_directory/pb/qm/dft/ksdft/gga.json @@ -5,17 +5,28 @@ "allOf": [ { "$ref": "../ksdft.json" + }, + { + "$ref": "../mixins/gga_functional.json" } ], - "subtype": { - "enum": [ - { - "name": "Generalized Gradient Approximation", - "slug": "gga" + "anyOf": [ + { + "$ref": "../../../../../model_mixins/hubbard.json" + } + ], + "properties": { + "categories": { + "properties": { + "subtype": { + "enum": [ + { + "name": "Generalized Gradient Approximation", + "slug": "gga" + } + ] + } } - ] - }, - "functional": { - "$ref": "gga/functional.json" + } } } diff --git a/schema/models_directory/pb/qm/dft/ksdft/hybrid.json b/schema/models_directory/pb/qm/dft/ksdft/hybrid.json index 9f71f76f2..bd5e737a7 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/hybrid.json +++ b/schema/models_directory/pb/qm/dft/ksdft/hybrid.json @@ -5,24 +5,23 @@ "allOf": [ { "$ref": "../ksdft.json" + }, + { + "$ref": "../mixins/hybrid_functional.json" } ], - "subtype": { - "enum": [ - { - "name": "Hybrid functional", - "slug": "hybrid" - } - ] - }, - "functional": { - "oneOf": [ - { - "$ref": "hybrid/functional.json" - }, - { - "$ref": "hybrid/range_separated_functional.json" + "properties": { + "categories": { + "properties": { + "subtype": { + "enum": [ + { + "name": "Hybrid functional", + "slug": "hybrid" + } + ] + } } - ] + } } } diff --git a/schema/models_directory/pb/qm/dft/ksdft/lda.json b/schema/models_directory/pb/qm/dft/ksdft/lda.json index e39466bff..0cafffbb6 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/lda.json +++ b/schema/models_directory/pb/qm/dft/ksdft/lda.json @@ -5,17 +5,28 @@ "allOf": [ { "$ref": "../ksdft.json" + }, + { + "$ref": "../mixins/lda_functional.json" } ], - "subtype": { - "enum": [ - { - "name": "Local Density Approximation", - "slug": "lda" + "anyOf": [ + { + "$ref": "../../../../../model_mixins/hubbard.json" + } + ], + "properties": { + "categories": { + "properties": { + "subtype": { + "enum": [ + { + "name": "Local Density Approximation", + "slug": "lda" + } + ] + } } - ] - }, - "functional": { - "$ref": "lda/functional.json" + } } } diff --git a/schema/models_directory/pb/qm/dft/ksdft/mgga.json b/schema/models_directory/pb/qm/dft/ksdft/mgga.json index a5c4edbec..212717aac 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/mgga.json +++ b/schema/models_directory/pb/qm/dft/ksdft/mgga.json @@ -5,17 +5,28 @@ "allOf": [ { "$ref": "../ksdft.json" + }, + { + "$ref": "../mixins/mgga_functional.json" } ], - "subtype": { - "enum": [ - { - "name": "Meta Generalized Gradient Approximation", - "slug": "mgga" + "anyOf": [ + { + "$ref": "../../../../../model_mixins/hubbard.json" + } + ], + "properties": { + "categories": { + "properties": { + "subtype": { + "enum": [ + { + "name": "Meta Generalized Gradient Approximation", + "slug": "mgga" + } + ] + } } - ] - }, - "functional": { - "$ref": "mgga/functional.json" + } } } From 74de854f2b26e6f101f3c5091d9d3f5632d8c811 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 19 Apr 2023 16:35:16 -0700 Subject: [PATCH 015/135] chore: add name and path to base model --- example/new_model.json | 10 +++++++++- schema/new_model.json | 6 ++++++ 2 files changed, 15 insertions(+), 1 deletion(-) diff --git a/example/new_model.json b/example/new_model.json index 476291b13..78b2234d9 100644 --- a/example/new_model.json +++ b/example/new_model.json @@ -1,3 +1,11 @@ { - "...": "include(models_directory/pb/qm/abin/configuration_interaction.json)" + "categories": { + + }, + "parameters": { + + }, + "method": { + "...": "include(method.json)" + } } diff --git a/schema/new_model.json b/schema/new_model.json index 33e7ee670..37a2c7ce4 100644 --- a/schema/new_model.json +++ b/schema/new_model.json @@ -3,6 +3,12 @@ "$schema": "http://json-schema.org/draft-04/schema#", "title": "model schema (base)", "properties": { + "name": { + "type": "string" + }, + "path": { + "type": "string" + }, "categories": { "description": "Model categories", "$ref": "core/reusable/categories.json" From 637538d8235b7237b8958795515d5f21857dc7bf Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 19 Apr 2023 16:35:57 -0700 Subject: [PATCH 016/135] chore: use categories and parameters for other models --- example/models_directory/pb/qm/semp.json | 29 ++++++++-------- example/models_directory/st/det/ml.json | 33 +++++++++--------- schema/models_directory/pb/qm/abin.json | 16 +++++---- schema/models_directory/pb/qm/semp.json | 43 ++++++------------------ schema/models_directory/st.json | 16 +++++---- schema/models_directory/st/det.json | 16 +++++---- schema/models_directory/st/det/ml.json | 32 ++++++++++-------- 7 files changed, 91 insertions(+), 94 deletions(-) diff --git a/example/models_directory/pb/qm/semp.json b/example/models_directory/pb/qm/semp.json index e80eb29b2..2919816c1 100644 --- a/example/models_directory/pb/qm/semp.json +++ b/example/models_directory/pb/qm/semp.json @@ -1,19 +1,20 @@ { - "tier1": { - "name": "physics-based", - "slug": "pb" + "categories": { + "tier1": { + "name": "physics-based", + "slug": "pb" + }, + "tier2": { + "name": "quantum-mechanical", + "slug": "qm" + }, + "tier3": { + "name": "semi-empirical", + "slug": "semp" + } }, - "tier2": { - "name": "quantum-mechanical", - "slug": "qm" - }, - "tier3": { - "name": "semi-empirical", - "slug": "semp" - }, - "type": { - "name": "parametric method 7", - "slug": "pm7" + "parameters": { + }, "method": { "...": "include(../../../method.json)" diff --git a/example/models_directory/st/det/ml.json b/example/models_directory/st/det/ml.json index 64a038feb..b48cd8503 100644 --- a/example/models_directory/st/det/ml.json +++ b/example/models_directory/st/det/ml.json @@ -2,20 +2,23 @@ "method": { "...": "include(../../../methods_directory/regression.json)" }, - "tier1": { - "name": "statistical", - "slug": "st" + "categories": { + "tier1": { + "name": "statistical", + "slug": "st" + }, + "tier2": { + "name": "deterministic", + "slug": "det" + }, + "tier3": { + "name": "machine learning", + "slug": "ml" + }, + "type": { + "name": "regression", + "slug": "re" + } }, - "tier2": { - "name": "deterministic", - "slug": "det" - }, - "tier3": { - "name": "machine learning", - "slug": "ml" - }, - "type": { - "name": "regression", - "slug": "re" - } + "parameters": {} } diff --git a/schema/models_directory/pb/qm/abin.json b/schema/models_directory/pb/qm/abin.json index 62ffd5c6f..2fa645704 100644 --- a/schema/models_directory/pb/qm/abin.json +++ b/schema/models_directory/pb/qm/abin.json @@ -7,13 +7,17 @@ } ], "properties": { - "tier3": { - "enum": [ - { - "name": "ab-initio", - "slug": "abin" + "categories": { + "properties": { + "tier3": { + "enum": [ + { + "name": "ab-initio", + "slug": "abin" + } + ] } - ] + } } } } diff --git a/schema/models_directory/pb/qm/semp.json b/schema/models_directory/pb/qm/semp.json index 83c9b65c7..ebfabd50a 100644 --- a/schema/models_directory/pb/qm/semp.json +++ b/schema/models_directory/pb/qm/semp.json @@ -1,44 +1,21 @@ -{ + { "schemaId": "models-directory/pb/qm/semp", "$schema": "http://json-schema.org/draft-04/schema#", - "title": "Semi-empirical model schema", "allOf": [ { "$ref": "../qm.json" } ], "properties": { - "tier3": { - "enum": [ - { - "name": "semi-empirical", - "slug": "semp" - } - ] - }, - "type": { - "enum": [ - { - "name": "extended hueckel theory", - "slug": "eht" - }, - { - "name": "parametric method 7", - "slug": "pm7" - }, - { - "name": "first order tight-binding dft", - "slug": "dftb1" - }, - { - "name": "second order tight-binding dft", - "slug": "dftb2" - }, - { - "name": "third order tight-binding dft", - "slug": "dftb3" - } - ] + "categories": { + "tier3": { + "enum": [ + { + "name": "semi-empirical", + "slug": "semp" + } + ] + } } } } diff --git a/schema/models_directory/st.json b/schema/models_directory/st.json index f7e75f5b9..81e51247d 100644 --- a/schema/models_directory/st.json +++ b/schema/models_directory/st.json @@ -7,13 +7,17 @@ } ], "properties": { - "tier1": { - "enum": [ - { - "name": "statistical", - "slug": "st" + "categories": { + "properties": { + "tier1": { + "enum": [ + { + "name": "statistical", + "slug": "st" + } + ] } - ] + } } } } diff --git a/schema/models_directory/st/det.json b/schema/models_directory/st/det.json index 812508180..06c2b73a9 100644 --- a/schema/models_directory/st/det.json +++ b/schema/models_directory/st/det.json @@ -7,13 +7,17 @@ } ], "properties": { - "tier2": { - "enum": [ - { - "name": "deterministic", - "slug": "det" + "categories": { + "properties": { + "tier2": { + "enum": [ + { + "name": "deterministic", + "slug": "det" + } + ] } - ] + } } } } diff --git a/schema/models_directory/st/det/ml.json b/schema/models_directory/st/det/ml.json index 137a9bef3..1adee1669 100644 --- a/schema/models_directory/st/det/ml.json +++ b/schema/models_directory/st/det/ml.json @@ -9,21 +9,25 @@ } ], "properties": { - "tier3": { - "enum": [ - { - "name": "machine learning", - "slug": "ml" - } - ] - }, - "type": { - "enum": [ - { - "name": "regression", - "slug": "re" + "categories": { + "properties": { + "tier3": { + "enum": [ + { + "name": "machine learning", + "slug": "ml" + } + ] + }, + "type": { + "enum": [ + { + "name": "regression", + "slug": "re" + } + ] } - ] + } }, "method": { "oneOf": [ From 2ef56e5a45b76e82e84daa2428cc94d9545c2a41 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 19 Apr 2023 16:36:35 -0700 Subject: [PATCH 017/135] chore: remove dispersionModel and functional schemas --- example/model/tags.json | 3 -- .../pb/qm/abin/configuration_interaction.json | 33 ------------ .../dispersion_models_directory/dft_d.json | 12 ----- .../exchange_dipole.json | 12 ----- .../many_body_dispersion.json | 12 ----- .../non_local_correlation.json | 12 ----- .../tkatchenko_scheffler.json | 8 --- .../pb/qm/dft/functional.json | 18 ------- .../pb/qm/dft/functional/component.json | 6 --- .../local_functional_lda.json | 5 -- .../dft/ksdft/double_hybrid/functional.json | 31 ----------- .../range_separated_functional.json | 49 ----------------- .../pb/qm/dft/ksdft/gga/functional.json | 18 ------- .../pb/qm/dft/ksdft/hybrid/functional.json | 36 ------------- .../hybrid/range_separated_functional.json | 47 ----------------- .../pb/qm/dft/ksdft/lda/functional.json | 18 ------- .../pb/qm/dft/ksdft/mgga/functional.json | 18 ------- .../pb/qm/dft/dispersion_model.json | 32 ------------ .../dispersion_models_directory/dft_d.json | 52 ------------------- .../exchange_dipole.json | 32 ------------ .../generalized/intra_abin.json | 22 -------- .../generalized/intra_empirical.json | 22 -------- .../generalized/post_abin.json | 22 -------- .../generalized/post_empirical.json | 22 -------- .../many_body_dispersion.json | 28 ---------- .../non_local_correlation.json | 32 ------------ .../tkatchenko_scheffler.json | 20 ------- .../pb/qm/dft/functional.json | 18 ------- .../pb/qm/dft/functional/component.json | 23 -------- .../dispersion_correction.json | 13 ----- .../components_directory/exact_exchange.json | 27 ---------- .../local_functional.json | 20 ------- .../local_functional_gga.json | 13 ----- .../local_functional_lda.json | 13 ----- .../local_functional_mgga.json | 13 ----- .../components_directory/mp2_correlation.json | 35 ------------- .../range_separated_exchange.json | 23 -------- .../pb/qm/dft/functional/definitions.json | 39 -------------- .../local_functional_components.json | 15 ------ .../dft/ksdft/double_hybrid/functional.json | 28 ---------- .../range_separated_functional.json | 50 ------------------ .../pb/qm/dft/ksdft/gga/functional.json | 18 ------- .../pb/qm/dft/ksdft/hybrid/functional.json | 25 --------- .../hybrid/range_separated_functional.json | 47 ----------------- .../pb/qm/dft/ksdft/lda/functional.json | 18 ------- .../pb/qm/dft/ksdft/mgga/functional.json | 18 ------- 46 files changed, 1078 deletions(-) delete mode 100644 example/model/tags.json delete mode 100644 example/models_directory/pb/qm/abin/configuration_interaction.json delete mode 100644 example/models_directory/pb/qm/dft/dispersion_models_directory/dft_d.json delete mode 100644 example/models_directory/pb/qm/dft/dispersion_models_directory/exchange_dipole.json delete mode 100644 example/models_directory/pb/qm/dft/dispersion_models_directory/many_body_dispersion.json delete mode 100644 example/models_directory/pb/qm/dft/dispersion_models_directory/non_local_correlation.json delete mode 100644 example/models_directory/pb/qm/dft/dispersion_models_directory/tkatchenko_scheffler.json delete mode 100644 example/models_directory/pb/qm/dft/functional.json delete mode 100644 example/models_directory/pb/qm/dft/functional/component.json delete mode 100644 example/models_directory/pb/qm/dft/functional/components_directory/local_functional_lda.json delete mode 100644 example/models_directory/pb/qm/dft/ksdft/double_hybrid/functional.json delete mode 100644 example/models_directory/pb/qm/dft/ksdft/double_hybrid/range_separated_functional.json delete mode 100644 example/models_directory/pb/qm/dft/ksdft/gga/functional.json delete mode 100644 example/models_directory/pb/qm/dft/ksdft/hybrid/functional.json delete mode 100644 example/models_directory/pb/qm/dft/ksdft/hybrid/range_separated_functional.json delete mode 100644 example/models_directory/pb/qm/dft/ksdft/lda/functional.json delete mode 100644 example/models_directory/pb/qm/dft/ksdft/mgga/functional.json delete mode 100644 schema/models_directory/pb/qm/dft/dispersion_model.json delete mode 100644 schema/models_directory/pb/qm/dft/dispersion_models_directory/dft_d.json delete mode 100644 schema/models_directory/pb/qm/dft/dispersion_models_directory/exchange_dipole.json delete mode 100644 schema/models_directory/pb/qm/dft/dispersion_models_directory/generalized/intra_abin.json delete mode 100644 schema/models_directory/pb/qm/dft/dispersion_models_directory/generalized/intra_empirical.json delete mode 100644 schema/models_directory/pb/qm/dft/dispersion_models_directory/generalized/post_abin.json delete mode 100644 schema/models_directory/pb/qm/dft/dispersion_models_directory/generalized/post_empirical.json delete mode 100644 schema/models_directory/pb/qm/dft/dispersion_models_directory/many_body_dispersion.json delete mode 100644 schema/models_directory/pb/qm/dft/dispersion_models_directory/non_local_correlation.json delete mode 100644 schema/models_directory/pb/qm/dft/dispersion_models_directory/tkatchenko_scheffler.json delete mode 100644 schema/models_directory/pb/qm/dft/functional.json delete mode 100644 schema/models_directory/pb/qm/dft/functional/component.json delete mode 100644 schema/models_directory/pb/qm/dft/functional/components_directory/dispersion_correction.json delete mode 100644 schema/models_directory/pb/qm/dft/functional/components_directory/exact_exchange.json delete mode 100644 schema/models_directory/pb/qm/dft/functional/components_directory/local_functional.json delete mode 100644 schema/models_directory/pb/qm/dft/functional/components_directory/local_functional_gga.json delete mode 100644 schema/models_directory/pb/qm/dft/functional/components_directory/local_functional_lda.json delete mode 100644 schema/models_directory/pb/qm/dft/functional/components_directory/local_functional_mgga.json delete mode 100644 schema/models_directory/pb/qm/dft/functional/components_directory/mp2_correlation.json delete mode 100644 schema/models_directory/pb/qm/dft/functional/components_directory/range_separated_exchange.json delete mode 100644 schema/models_directory/pb/qm/dft/functional/definitions.json delete mode 100644 schema/models_directory/pb/qm/dft/functional/local_functional_components.json delete mode 100644 schema/models_directory/pb/qm/dft/ksdft/double_hybrid/functional.json delete mode 100644 schema/models_directory/pb/qm/dft/ksdft/double_hybrid/range_separated_functional.json delete mode 100644 schema/models_directory/pb/qm/dft/ksdft/gga/functional.json delete mode 100644 schema/models_directory/pb/qm/dft/ksdft/hybrid/functional.json delete mode 100644 schema/models_directory/pb/qm/dft/ksdft/hybrid/range_separated_functional.json delete mode 100644 schema/models_directory/pb/qm/dft/ksdft/lda/functional.json delete mode 100644 schema/models_directory/pb/qm/dft/ksdft/mgga/functional.json diff --git a/example/model/tags.json b/example/model/tags.json deleted file mode 100644 index 6b682dc5f..000000000 --- a/example/model/tags.json +++ /dev/null @@ -1,3 +0,0 @@ -[ - "user-adjustable" -] diff --git a/example/models_directory/pb/qm/abin/configuration_interaction.json b/example/models_directory/pb/qm/abin/configuration_interaction.json deleted file mode 100644 index b1c58d372..000000000 --- a/example/models_directory/pb/qm/abin/configuration_interaction.json +++ /dev/null @@ -1,33 +0,0 @@ -{ - "tier1": { - "name": "physics-based", - "slug": "pb" - }, - "tier2": { - "name": "quantum-mechanical", - "slug": "qm" - }, - "tier3": { - "name": "ab-initio", - "slug": "abin" - }, - "type": { - "name": "configuration interaction", - "slug": "ci" - }, - "subtype": { - "name": "MR-CISD", - "slug": "mrcisd" - }, - "modifier": [ - "multi-reference" - ], - "tags": [ - "scaling-degree:6", - "excited-states", - "user-adjustable" - ], - "method": { - "...": "include(../../../../method.json)" - } -} diff --git a/example/models_directory/pb/qm/dft/dispersion_models_directory/dft_d.json b/example/models_directory/pb/qm/dft/dispersion_models_directory/dft_d.json deleted file mode 100644 index d9deb4631..000000000 --- a/example/models_directory/pb/qm/dft/dispersion_models_directory/dft_d.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "modelType": "empirical", - "usage": "post-scf", - "type": { - "name": "Empirical dispersion DFT-D", - "slug": "empirical-dft-d" - }, - "subtype": { - "name": "DFT-D3(BJ)", - "slug": "dft-d3-bj" - } -} diff --git a/example/models_directory/pb/qm/dft/dispersion_models_directory/exchange_dipole.json b/example/models_directory/pb/qm/dft/dispersion_models_directory/exchange_dipole.json deleted file mode 100644 index b1534d0a5..000000000 --- a/example/models_directory/pb/qm/dft/dispersion_models_directory/exchange_dipole.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "modelType": "empirical", - "usage": "post-scf", - "type": { - "name": "Exchange-Dipole Model (XDM)", - "slug": "exchange-dipole-model" - }, - "subtype": { - "name": "XDM10", - "slug": "xdm10" - } -} diff --git a/example/models_directory/pb/qm/dft/dispersion_models_directory/many_body_dispersion.json b/example/models_directory/pb/qm/dft/dispersion_models_directory/many_body_dispersion.json deleted file mode 100644 index c98813fd6..000000000 --- a/example/models_directory/pb/qm/dft/dispersion_models_directory/many_body_dispersion.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "modelType": "ab initio", - "usage": "post-scf", - "type": { - "name": "Many-body dispersion correction", - "slug": "many-body-disp" - }, - "subtype": { - "name": "MBD@rsSCS (range-separated self-consistent screening)", - "slug": "mbd-rsscs" - } -} diff --git a/example/models_directory/pb/qm/dft/dispersion_models_directory/non_local_correlation.json b/example/models_directory/pb/qm/dft/dispersion_models_directory/non_local_correlation.json deleted file mode 100644 index 12a9525f3..000000000 --- a/example/models_directory/pb/qm/dft/dispersion_models_directory/non_local_correlation.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "modelType": "ab initio", - "usage": "intra-scf", - "type": { - "name": "Non-Local Correlation (NLC) Functionals", - "slug": "nlc" - }, - "subtype": { - "name": "rVV10", - "slug": "rvv10" - } -} diff --git a/example/models_directory/pb/qm/dft/dispersion_models_directory/tkatchenko_scheffler.json b/example/models_directory/pb/qm/dft/dispersion_models_directory/tkatchenko_scheffler.json deleted file mode 100644 index 9f09ca94e..000000000 --- a/example/models_directory/pb/qm/dft/dispersion_models_directory/tkatchenko_scheffler.json +++ /dev/null @@ -1,8 +0,0 @@ -{ - "modelType": "empirical", - "usage": "post-scf", - "type": { - "name": "Tkatchenko-Scheffler van der Waals Model (TS-vdW)", - "slug": "ts-vdw" - } -} diff --git a/example/models_directory/pb/qm/dft/functional.json b/example/models_directory/pb/qm/dft/functional.json deleted file mode 100644 index 48e1d837c..000000000 --- a/example/models_directory/pb/qm/dft/functional.json +++ /dev/null @@ -1,18 +0,0 @@ -{ - "name": "SPW92", - "slug": "spw92", - "components": [ - { - "name": "Perdew-Wang 1992", - "slug": "pw92", - "type": "correlation", - "fraction": 1.0 - }, - { - "name": "Slater", - "slug": "slater", - "type": "exchange", - "fraction": 1.0 - } - ] -} diff --git a/example/models_directory/pb/qm/dft/functional/component.json b/example/models_directory/pb/qm/dft/functional/component.json deleted file mode 100644 index 9cdba4e47..000000000 --- a/example/models_directory/pb/qm/dft/functional/component.json +++ /dev/null @@ -1,6 +0,0 @@ -{ - "name": "Perdew-Wang 1992", - "slug": "pw92", - "type": "correlation", - "fraction": 1.0 -} diff --git a/example/models_directory/pb/qm/dft/functional/components_directory/local_functional_lda.json b/example/models_directory/pb/qm/dft/functional/components_directory/local_functional_lda.json deleted file mode 100644 index d6396f1ec..000000000 --- a/example/models_directory/pb/qm/dft/functional/components_directory/local_functional_lda.json +++ /dev/null @@ -1,5 +0,0 @@ -{ - "name": "Perdew-Wang 1992", - "slug": "pw92", - "type": "correlation" -} diff --git a/example/models_directory/pb/qm/dft/ksdft/double_hybrid/functional.json b/example/models_directory/pb/qm/dft/ksdft/double_hybrid/functional.json deleted file mode 100644 index 9f590af19..000000000 --- a/example/models_directory/pb/qm/dft/ksdft/double_hybrid/functional.json +++ /dev/null @@ -1,31 +0,0 @@ -{ - "name": "B2PLYP", - "slug": "b2plyp", - "components": [ - { - "name": "exact Exchange", - "slug": "exact-exchange", - "type": "exchange", - "fraction": 0.53 - }, - { - "name": "Becke 1988", - "slug": "b88", - "type": "exchange", - "fraction": 0.47 - }, - { - "name": "mp2-correction", - "slug": "mp2", - "type": "correlation", - "subtype": "all-spin", - "fraction": 0.27 - }, - { - "name": "LYP", - "slug": "lyp", - "type": "correlation", - "fraction": 0.73 - } - ] -} diff --git a/example/models_directory/pb/qm/dft/ksdft/double_hybrid/range_separated_functional.json b/example/models_directory/pb/qm/dft/ksdft/double_hybrid/range_separated_functional.json deleted file mode 100644 index 8860046ee..000000000 --- a/example/models_directory/pb/qm/dft/ksdft/double_hybrid/range_separated_functional.json +++ /dev/null @@ -1,49 +0,0 @@ -{ - "name": "wB97X-2(LP)", - "slug": "wb97x2lp", - "attenuation": 0.3, - "components": [ - { - "name": "exact Exchange", - "slug": "exact-exchange", - "type": "exchange", - "range": "short-range", - "fraction": 0.6788 - }, - { - "name": "exact Exchange", - "slug": "exact-exchange", - "type": "exchange", - "range": "long-range", - "fraction": 1.0 - }, - { - "name": "Becke 1997", - "slug": "b97-x", - "type": "exchange", - "range": "short-range", - "fraction": 0.3212 - }, - { - "name": "Becke 1997", - "slug": "b97-x", - "type": "exchange", - "range": "long-range", - "fraction": 0.0 - }, - { - "name": "mp2-correction", - "slug": "mp2", - "type": "correlation", - "subtype": "same-spin", - "fraction": 0.5816 - }, - { - "name": "mp2-correction", - "slug": "mp2", - "type": "correlation", - "subtype": "opposite-spin", - "fraction": 0.4780 - } - ] -} diff --git a/example/models_directory/pb/qm/dft/ksdft/gga/functional.json b/example/models_directory/pb/qm/dft/ksdft/gga/functional.json deleted file mode 100644 index a1611f650..000000000 --- a/example/models_directory/pb/qm/dft/ksdft/gga/functional.json +++ /dev/null @@ -1,18 +0,0 @@ -{ - "name": "PBE", - "slug": "pbe", - "components": [ - { - "name": "PBE", - "slug": "pbe-x", - "type": "exchange", - "fraction": 1.0 - }, - { - "name": "PBE", - "slug": "pbe-c", - "type": "correlation", - "fraction": 1.0 - } - ] -} diff --git a/example/models_directory/pb/qm/dft/ksdft/hybrid/functional.json b/example/models_directory/pb/qm/dft/ksdft/hybrid/functional.json deleted file mode 100644 index 5ad1669fd..000000000 --- a/example/models_directory/pb/qm/dft/ksdft/hybrid/functional.json +++ /dev/null @@ -1,36 +0,0 @@ -{ - "name": "B3LYP", - "slug": "b3lyp", - "components": [ - { - "name": "exact Exchange", - "slug": "exact-exchange", - "type": "exchange", - "fraction": 0.2 - }, - { - "name": "Slater", - "slug": "slater", - "type": "exchange", - "fraction": 0.08 - }, - { - "name": "Becke 1988", - "slug": "b88", - "type": "exchange", - "fraction": 0.72 - }, - { - "name": "VWN1RPA", - "slug": "vwn1rpa", - "type": "correlation", - "fraction": 0.19 - }, - { - "name": "LYP", - "slug": "lyp", - "type": "correlation", - "fraction": 0.81 - } - ] -} diff --git a/example/models_directory/pb/qm/dft/ksdft/hybrid/range_separated_functional.json b/example/models_directory/pb/qm/dft/ksdft/hybrid/range_separated_functional.json deleted file mode 100644 index 25fb19e62..000000000 --- a/example/models_directory/pb/qm/dft/ksdft/hybrid/range_separated_functional.json +++ /dev/null @@ -1,47 +0,0 @@ -{ - "name": "CAM-B3LYP", - "slug": "camb3lyp", - "attenuation": 0.33, - "components": [ - { - "name": "exact Exchange", - "slug": "exact-exchange", - "type": "exchange", - "range": "short-range", - "fraction": 0.19 - }, - { - "name": "exact Exchange", - "slug": "exact-exchange", - "type": "exchange", - "range": "long-range", - "fraction": 0.65 - }, - { - "name": "Becke 1988", - "slug": "b88", - "type": "exchange", - "range": "short-range", - "fraction": 0.81 - }, - { - "name": "Becke 1988", - "slug": "b88", - "type": "exchange", - "range": "long-range", - "fraction": 0.35 - }, - { - "name": "VWN1RPA", - "slug": "vwn1rpa", - "type": "correlation", - "fraction": 0.19 - }, - { - "name": "LYP", - "slug": "lyp", - "type": "correlation", - "fraction": 0.81 - } - ] -} diff --git a/example/models_directory/pb/qm/dft/ksdft/lda/functional.json b/example/models_directory/pb/qm/dft/ksdft/lda/functional.json deleted file mode 100644 index fc6a991e8..000000000 --- a/example/models_directory/pb/qm/dft/ksdft/lda/functional.json +++ /dev/null @@ -1,18 +0,0 @@ -{ - "name": "SVWN5", - "slug": "svwn5", - "components": [ - { - "name": "Slater", - "slug": "slater", - "type": "exchange", - "fraction": 1.0 - }, - { - "name": "VWN5", - "slug": "vwn5", - "type": "correlation", - "fraction": 1.0 - } - ] -} diff --git a/example/models_directory/pb/qm/dft/ksdft/mgga/functional.json b/example/models_directory/pb/qm/dft/ksdft/mgga/functional.json deleted file mode 100644 index 05c3cbf0e..000000000 --- a/example/models_directory/pb/qm/dft/ksdft/mgga/functional.json +++ /dev/null @@ -1,18 +0,0 @@ -{ - "name": "TPSS", - "slug": "tpss", - "components": [ - { - "name": "TPSS", - "slug": "tpss-x", - "type": "exchange", - "fraction": 1.0 - }, - { - "name": "TPSS", - "slug": "tpss-c", - "type": "correlation", - "fraction": 1.0 - } - ] -} diff --git a/schema/models_directory/pb/qm/dft/dispersion_model.json b/schema/models_directory/pb/qm/dft/dispersion_model.json deleted file mode 100644 index 887ece6db..000000000 --- a/schema/models_directory/pb/qm/dft/dispersion_model.json +++ /dev/null @@ -1,32 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/dispersion-model", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "generalized DFT dispersion model", - "properties": { - "modelType": { - "description": "Specifies the theoretical approach", - "enum": [ - "ab initio", - "empirical" - ] - }, - "usage": { - "description": "Specifies where dispersion model is applied", - "enum": [ - "intra-scf", - "post-scf" - ] - }, - "type": { - "$ref": "../../../../core/primitive/slugified_entry.json" - }, - "subtype": { - "$ref": "../../../../core/primitive/slugified_entry.json" - } - }, - "required": [ - "modelType", - "usage", - "type" - ] -} diff --git a/schema/models_directory/pb/qm/dft/dispersion_models_directory/dft_d.json b/schema/models_directory/pb/qm/dft/dispersion_models_directory/dft_d.json deleted file mode 100644 index 80f11d73c..000000000 --- a/schema/models_directory/pb/qm/dft/dispersion_models_directory/dft_d.json +++ /dev/null @@ -1,52 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/dispersion-models-directory/dft-d", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "Empirical DFT-D dispersion model", - "allOf": [ - { - "$ref": "generalized/post_empirical.json" - } - ], - "properties": { - "type": { - "enum": [ - { - "name": "Empirical dispersion DFT-D", - "slug": "empirical-dft-d" - } - ] - }, - "subtype": { - "enum": [ - { - "name": "DFT-D2", - "slug": "dft-d2" - }, - { - "name": "DFT-CHG", - "slug": "dft-chg" - }, - { - "name": "DFT-D3(0)", - "slug": "dft-d3-0" - }, - { - "name": "DFT-D3(BJ)", - "slug": "dft-d3-bj" - }, - { - "name": "DFT-D3(CSO)", - "slug": "dft-d3-cso" - }, - { - "name": "DFT-D3M(BJ)", - "slug": "dft-d3-bj-m" - }, - { - "name": "DFT-D3(op)", - "slug": "dft-d3-op" - } - ] - } - } -} diff --git a/schema/models_directory/pb/qm/dft/dispersion_models_directory/exchange_dipole.json b/schema/models_directory/pb/qm/dft/dispersion_models_directory/exchange_dipole.json deleted file mode 100644 index 6d18ea0fb..000000000 --- a/schema/models_directory/pb/qm/dft/dispersion_models_directory/exchange_dipole.json +++ /dev/null @@ -1,32 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/dispersion-models-directory/exchange-dipole", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "Exchange dipole dispersion model", - "allOf": [ - { - "$ref": "generalized/post_empirical.json" - } - ], - "properties": { - "type": { - "enum": [ - { - "name": "Exchange-Dipole Model (XDM)", - "slug": "exchange-dipole-model" - } - ] - }, - "subtype": { - "enum": [ - { - "name": "XDM6", - "slug": "xdm6" - }, - { - "name": "XDM10", - "slug": "xdm10" - } - ] - } - } -} diff --git a/schema/models_directory/pb/qm/dft/dispersion_models_directory/generalized/intra_abin.json b/schema/models_directory/pb/qm/dft/dispersion_models_directory/generalized/intra_abin.json deleted file mode 100644 index 75bc517d1..000000000 --- a/schema/models_directory/pb/qm/dft/dispersion_models_directory/generalized/intra_abin.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/dispersion-models-directory/generalized/intra-abin", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "ab initio dispersion model applied during SCF", - "allOf": [ - { - "$ref": "../../dispersion_model.json" - } - ], - "properties": { - "modelType": { - "enum": [ - "ab initio" - ] - }, - "usage": { - "enum": [ - "intra-scf" - ] - } - } -} diff --git a/schema/models_directory/pb/qm/dft/dispersion_models_directory/generalized/intra_empirical.json b/schema/models_directory/pb/qm/dft/dispersion_models_directory/generalized/intra_empirical.json deleted file mode 100644 index 7c160d686..000000000 --- a/schema/models_directory/pb/qm/dft/dispersion_models_directory/generalized/intra_empirical.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/dispersion-models-directory/generalized/intra-empirical", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "empirical dispersion model applied during SCF", - "allOf": [ - { - "$ref": "../../dispersion_model.json" - } - ], - "properties": { - "modelType": { - "enum": [ - "empirical" - ] - }, - "usage": { - "enum": [ - "intra-scf" - ] - } - } -} diff --git a/schema/models_directory/pb/qm/dft/dispersion_models_directory/generalized/post_abin.json b/schema/models_directory/pb/qm/dft/dispersion_models_directory/generalized/post_abin.json deleted file mode 100644 index d2789ba25..000000000 --- a/schema/models_directory/pb/qm/dft/dispersion_models_directory/generalized/post_abin.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/dispersion-models-directory/generalized/post-abin", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "ab initio dispersion model applied post-SCF", - "allOf": [ - { - "$ref": "../../dispersion_model.json" - } - ], - "properties": { - "modelType": { - "enum": [ - "ab initio" - ] - }, - "usage": { - "enum": [ - "post-scf" - ] - } - } -} diff --git a/schema/models_directory/pb/qm/dft/dispersion_models_directory/generalized/post_empirical.json b/schema/models_directory/pb/qm/dft/dispersion_models_directory/generalized/post_empirical.json deleted file mode 100644 index d440787d6..000000000 --- a/schema/models_directory/pb/qm/dft/dispersion_models_directory/generalized/post_empirical.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/dispersion-models-directory/generalized/post-empirical", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "empirical dispersion model applied post-SCF", - "allOf": [ - { - "$ref": "../../dispersion_model.json" - } - ], - "properties": { - "modelType": { - "enum": [ - "empirical" - ] - }, - "usage": { - "enum": [ - "post-scf" - ] - } - } -} diff --git a/schema/models_directory/pb/qm/dft/dispersion_models_directory/many_body_dispersion.json b/schema/models_directory/pb/qm/dft/dispersion_models_directory/many_body_dispersion.json deleted file mode 100644 index 378cc5747..000000000 --- a/schema/models_directory/pb/qm/dft/dispersion_models_directory/many_body_dispersion.json +++ /dev/null @@ -1,28 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/dispersion-models-directory/many-body-dispersion", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "Many-Body Dispersion Schema", - "allOf": [ - { - "$ref": "generalized/post_abin.json" - } - ], - "properties": { - "type": { - "enum": [ - { - "name": "Many-body dispersion correction", - "slug": "many-body-disp" - } - ] - }, - "subtype": { - "enum": [ - { - "name": "MBD@rsSCS (range-separated self-consistent screening)", - "slug": "mbd-rsscs" - } - ] - } - } -} diff --git a/schema/models_directory/pb/qm/dft/dispersion_models_directory/non_local_correlation.json b/schema/models_directory/pb/qm/dft/dispersion_models_directory/non_local_correlation.json deleted file mode 100644 index 902c46695..000000000 --- a/schema/models_directory/pb/qm/dft/dispersion_models_directory/non_local_correlation.json +++ /dev/null @@ -1,32 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/dispersion-models-directory/non-local-correlation", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "Non-local correlation density functional", - "allOf": [ - { - "$ref": "generalized/intra_abin.json" - } - ], - "properties": { - "type": { - "enum": [ - { - "name": "Non-Local Correlation (NLC) Functionals", - "slug": "nlc" - } - ] - }, - "subtype": { - "enum": [ - { - "name": "VV10", - "slug": "vv10" - }, - { - "name": "rVV10", - "slug": "rvv10" - } - ] - } - } -} diff --git a/schema/models_directory/pb/qm/dft/dispersion_models_directory/tkatchenko_scheffler.json b/schema/models_directory/pb/qm/dft/dispersion_models_directory/tkatchenko_scheffler.json deleted file mode 100644 index 35ba962ac..000000000 --- a/schema/models_directory/pb/qm/dft/dispersion_models_directory/tkatchenko_scheffler.json +++ /dev/null @@ -1,20 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/dispersion-models-directory/tkatchenko-scheffler", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "Tkatchenko-Scheffler van der Waals approach", - "allOf": [ - { - "$ref": "generalized/post_empirical.json" - } - ], - "properties": { - "type": { - "enum": [ - { - "name": "Tkatchenko-Scheffler van der Waals Model (TS-vdW)", - "slug": "ts-vdw" - } - ] - } - } -} diff --git a/schema/models_directory/pb/qm/dft/functional.json b/schema/models_directory/pb/qm/dft/functional.json deleted file mode 100644 index d4b9aee03..000000000 --- a/schema/models_directory/pb/qm/dft/functional.json +++ /dev/null @@ -1,18 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/functional", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "exchange-correlation functional base schema", - "allOf": [ - { - "$ref": "../../../../core/primitive/slugified_entry.json" - } - ], - "properties": { - "components": { - "type": "array", - "items": { - "$ref": "functional/component.json" - } - } - } -} diff --git a/schema/models_directory/pb/qm/dft/functional/component.json b/schema/models_directory/pb/qm/dft/functional/component.json deleted file mode 100644 index 53a6aada2..000000000 --- a/schema/models_directory/pb/qm/dft/functional/component.json +++ /dev/null @@ -1,23 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/functional/component", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "functional component schema", - "allOf": [ - { - "$ref": "../../../../../core/primitive/slugified_entry.json" - } - ], - "properties": { - "type": { - "description": "type of functional, e.g. exchange functional", - "type": "string" - }, - "fraction": { - "description": "Contribution of component to final functional object", - "type": "number" - } - }, - "required": [ - "type" - ] -} diff --git a/schema/models_directory/pb/qm/dft/functional/components_directory/dispersion_correction.json b/schema/models_directory/pb/qm/dft/functional/components_directory/dispersion_correction.json deleted file mode 100644 index dc020e80d..000000000 --- a/schema/models_directory/pb/qm/dft/functional/components_directory/dispersion_correction.json +++ /dev/null @@ -1,13 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/functional/components-directory/dispersion-correction", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "dispersion correction schema (may be deprecated in favor of generalized dispersion model)", - "allOf": [ - { - "$ref": "../component.json" - }, - { - "$ref": "../../dft_unit_functionals.json#/nonLocalCorrelation" - } - ] -} diff --git a/schema/models_directory/pb/qm/dft/functional/components_directory/exact_exchange.json b/schema/models_directory/pb/qm/dft/functional/components_directory/exact_exchange.json deleted file mode 100644 index 6b688140d..000000000 --- a/schema/models_directory/pb/qm/dft/functional/components_directory/exact_exchange.json +++ /dev/null @@ -1,27 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/functional/components-directory/exact-exchange", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "exact exchange component schema", - "allOf": [ - { - "$ref": "../component.json" - } - ], - "properties": { - "name": { - "enum": [ - "exact Exchange" - ] - }, - "slug": { - "enum": [ - "exact-exchange" - ] - }, - "type": { - "enum": [ - "exchange" - ] - } - } -} diff --git a/schema/models_directory/pb/qm/dft/functional/components_directory/local_functional.json b/schema/models_directory/pb/qm/dft/functional/components_directory/local_functional.json deleted file mode 100644 index dfd039174..000000000 --- a/schema/models_directory/pb/qm/dft/functional/components_directory/local_functional.json +++ /dev/null @@ -1,20 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/functional/components-directory/local-functional", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "local functional component schema", - "allOf": [ - { - "$ref": "../component.json" - } - ], - "properties": { - "type": { - "enum": [ - "exchange", - "correlation", - "exchange-correlation", - "kinetic" - ] - } - } -} diff --git a/schema/models_directory/pb/qm/dft/functional/components_directory/local_functional_gga.json b/schema/models_directory/pb/qm/dft/functional/components_directory/local_functional_gga.json deleted file mode 100644 index 4f22e20bc..000000000 --- a/schema/models_directory/pb/qm/dft/functional/components_directory/local_functional_gga.json +++ /dev/null @@ -1,13 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/functional/components-directory/local-functional-gga", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "local functional component schema", - "allOf": [ - { - "$ref": "local_functional.json" - }, - { - "$ref": "../../dft_unit_functionals.json#/gga" - } - ] -} diff --git a/schema/models_directory/pb/qm/dft/functional/components_directory/local_functional_lda.json b/schema/models_directory/pb/qm/dft/functional/components_directory/local_functional_lda.json deleted file mode 100644 index ad83c3398..000000000 --- a/schema/models_directory/pb/qm/dft/functional/components_directory/local_functional_lda.json +++ /dev/null @@ -1,13 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/functional/components-directory/local-functional-lda", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "local functional component schema", - "allOf": [ - { - "$ref": "local_functional.json" - }, - { - "$ref": "../../dft_unit_functionals.json#/lda" - } - ] -} diff --git a/schema/models_directory/pb/qm/dft/functional/components_directory/local_functional_mgga.json b/schema/models_directory/pb/qm/dft/functional/components_directory/local_functional_mgga.json deleted file mode 100644 index a12f47855..000000000 --- a/schema/models_directory/pb/qm/dft/functional/components_directory/local_functional_mgga.json +++ /dev/null @@ -1,13 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/functional/components-directory/local-functional-mgga", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "local functional component schema", - "allOf": [ - { - "$ref": "local_functional.json" - }, - { - "$ref": "../../dft_unit_functionals.json#/mgga" - } - ] -} diff --git a/schema/models_directory/pb/qm/dft/functional/components_directory/mp2_correlation.json b/schema/models_directory/pb/qm/dft/functional/components_directory/mp2_correlation.json deleted file mode 100644 index 50cdd7a99..000000000 --- a/schema/models_directory/pb/qm/dft/functional/components_directory/mp2_correlation.json +++ /dev/null @@ -1,35 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/functional/components-directory/mp2-correlation", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "second order Moller-Plesset (MP2) correlation correction schema", - "allOf": [ - { - "$ref": "../component.json" - } - ], - "properties": { - "name": { - "enum": [ - "mp2-correction" - ] - }, - "slug": { - "enum": [ - "mp2" - ] - }, - "type": { - "enum": [ - "correlation" - ] - }, - "subtype": { - "description": "Indicates whether the entire MP2 correlation energy is used or one of its spin components", - "enum": [ - "all-spin", - "same-spin", - "opposite-spin" - ] - } - } -} diff --git a/schema/models_directory/pb/qm/dft/functional/components_directory/range_separated_exchange.json b/schema/models_directory/pb/qm/dft/functional/components_directory/range_separated_exchange.json deleted file mode 100644 index a77228e11..000000000 --- a/schema/models_directory/pb/qm/dft/functional/components_directory/range_separated_exchange.json +++ /dev/null @@ -1,23 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/functional/components-directory/range-separated-exchange", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "range-separated exchange schema", - "allOf": [ - { - "$ref": "../component.json" - } - ], - "properties": { - "type": { - "enum": [ - "exchange" - ] - }, - "range": { - "enum": [ - "short-range", - "long-range" - ] - } - } -} diff --git a/schema/models_directory/pb/qm/dft/functional/definitions.json b/schema/models_directory/pb/qm/dft/functional/definitions.json deleted file mode 100644 index 64ee382fa..000000000 --- a/schema/models_directory/pb/qm/dft/functional/definitions.json +++ /dev/null @@ -1,39 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/functional/definitions", - "comment": "TODO: replace by XC functional look-up table", - "description": "Names of final functional objects, i.e. the ones used in calculations", - "lda": { - "enum": [ - "SVWN1", - "SVWN5" - ] - }, - "gga": { - "enum": [ - "PBE", - "revPBE", - "BLYP", - "BP86" - ] - }, - "mgga": { - "enum": [ - "TPSS", - "SCAN" - ] - }, - "hybrid": { - "enum": [ - "PBE0", - "revPBE0", - "B3LYP", - "CAM-B3LYP" - ] - }, - "doubleHybrid": { - "enum": [ - "XYG3", - "B2PLYP" - ] - } -} diff --git a/schema/models_directory/pb/qm/dft/functional/local_functional_components.json b/schema/models_directory/pb/qm/dft/functional/local_functional_components.json deleted file mode 100644 index 607da98c8..000000000 --- a/schema/models_directory/pb/qm/dft/functional/local_functional_components.json +++ /dev/null @@ -1,15 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/functional/local-functional-components", - "$schema": "http://json-schema.org/draft-04/schema#", - "anyOf": [ - { - "$ref": "components_directory/local_functional_lda.json" - }, - { - "$ref": "components_directory/local_functional_gga.json" - }, - { - "$ref": "components_directory/local_functional_mgga.json" - } - ] -} diff --git a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/functional.json b/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/functional.json deleted file mode 100644 index 2065b20d3..000000000 --- a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/functional.json +++ /dev/null @@ -1,28 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/ksdft/double-hybrid/functional", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "Double hybrid functional schema", - "allOf": [ - { - "$ref": "../../functional.json" - } - ], - "properties": { - "components": { - "type": "array", - "items": { - "oneOf": [ - { - "$ref": "../../functional/components_directory/exact_exchange.json" - }, - { - "$ref": "../../functional/components_directory/mp2_correlation.json" - }, - { - "$ref": "../../functional/local_functional_components.json" - } - ] - } - } - } -} diff --git a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/range_separated_functional.json b/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/range_separated_functional.json deleted file mode 100644 index cb42770ce..000000000 --- a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/range_separated_functional.json +++ /dev/null @@ -1,50 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/ksdft/double-hybrid/range-separated-functional", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "range-separated double hybrid exchange-correlation functional base schema", - "allOf": [ - { - "$ref": "functional.json" - } - ], - "properties": { - "attenuation": { - "description": "attenuation parameter, usually denoted as omega or mu", - "type": "number" - }, - "components": { - "type": "array", - "items": { - "anyOf": [ - { - "allOf": [ - { - "$ref": "../../functional/components_directory/range_separated_exchange.json" - }, - { - "$ref": "../../functional/local_functional_components.json" - } - ] - }, - { - "allOf": [ - { - "$ref": "../../functional/components_directory/range_separated_exchange.json" - }, - { - "$ref": "../../functional/components_directory/exact_exchange.json" - } - ] - }, - { - "description": "Local functional (for correlation)", - "$ref": "../../functional/local_functional_components.json" - }, - { - "$ref": "../../functional/components_directory/mp2_correlation.json" - } - ] - } - } - } -} diff --git a/schema/models_directory/pb/qm/dft/ksdft/gga/functional.json b/schema/models_directory/pb/qm/dft/ksdft/gga/functional.json deleted file mode 100644 index 5ca694c38..000000000 --- a/schema/models_directory/pb/qm/dft/ksdft/gga/functional.json +++ /dev/null @@ -1,18 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/ksdft/gga/functional", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "GGA functional key schema", - "allOf": [ - { - "$ref": "../../functional.json" - } - ], - "properties": { - "components": { - "type": "array", - "items": { - "$ref": "../../functional/components_directory/local_functional_gga.json" - } - } - } -} diff --git a/schema/models_directory/pb/qm/dft/ksdft/hybrid/functional.json b/schema/models_directory/pb/qm/dft/ksdft/hybrid/functional.json deleted file mode 100644 index b5bbd05c5..000000000 --- a/schema/models_directory/pb/qm/dft/ksdft/hybrid/functional.json +++ /dev/null @@ -1,25 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/ksdft/hybrid/functional", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "Hybrid functional schema", - "allOf": [ - { - "$ref": "../../functional.json" - } - ], - "properties": { - "components": { - "type": "array", - "items": { - "oneOf": [ - { - "$ref": "../../functional/components_directory/exact_exchange.json" - }, - { - "$ref": "../../functional/local_functional_components.json" - } - ] - } - } - } -} diff --git a/schema/models_directory/pb/qm/dft/ksdft/hybrid/range_separated_functional.json b/schema/models_directory/pb/qm/dft/ksdft/hybrid/range_separated_functional.json deleted file mode 100644 index e1bc0f26a..000000000 --- a/schema/models_directory/pb/qm/dft/ksdft/hybrid/range_separated_functional.json +++ /dev/null @@ -1,47 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/ksdft/hybrid/range-separated-functional", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "range-separated hybrid exchange-correlation functional base schema", - "allOf": [ - { - "$ref": "functional.json" - } - ], - "properties": { - "attenuation": { - "description": "attenuation parameter, usually denoted as omega or mu", - "type": "number" - }, - "components": { - "type": "array", - "items": { - "anyOf": [ - { - "allOf": [ - { - "$ref": "../../functional/components_directory/range_separated_exchange.json" - }, - { - "$ref": "../../functional/local_functional_components.json" - } - ] - }, - { - "allOf": [ - { - "$ref": "../../functional/components_directory/range_separated_exchange.json" - }, - { - "$ref": "../../functional/components_directory/exact_exchange.json" - } - ] - }, - { - "description": "Local functional (for correlation)", - "$ref": "../../functional/local_functional_components.json" - } - ] - } - } - } -} diff --git a/schema/models_directory/pb/qm/dft/ksdft/lda/functional.json b/schema/models_directory/pb/qm/dft/ksdft/lda/functional.json deleted file mode 100644 index 84b2c805c..000000000 --- a/schema/models_directory/pb/qm/dft/ksdft/lda/functional.json +++ /dev/null @@ -1,18 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/ksdft/lda/functional", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "LDA functional schema", - "allOf": [ - { - "$ref": "../../functional.json" - } - ], - "properties": { - "components": { - "type": "array", - "items": { - "$ref": "../../functional/components_directory/local_functional_lda.json" - } - } - } -} diff --git a/schema/models_directory/pb/qm/dft/ksdft/mgga/functional.json b/schema/models_directory/pb/qm/dft/ksdft/mgga/functional.json deleted file mode 100644 index 608e80615..000000000 --- a/schema/models_directory/pb/qm/dft/ksdft/mgga/functional.json +++ /dev/null @@ -1,18 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/ksdft/mgga/functional", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "Meta-GGA functional key schema", - "allOf": [ - { - "$ref": "../../functional.json" - } - ], - "properties": { - "components": { - "type": "array", - "items": { - "$ref": "../../functional/components_directory/local_functional_mgga.json" - } - } - } -} From b4bf8aa1f7ae83536c79a4cc7f60ccf6c0d8d63d Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 19 Apr 2023 17:11:42 -0700 Subject: [PATCH 018/135] chore: add schema for category path --- schema/core/reusable/category_path.json | 7 +++++++ 1 file changed, 7 insertions(+) create mode 100644 schema/core/reusable/category_path.json diff --git a/schema/core/reusable/category_path.json b/schema/core/reusable/category_path.json new file mode 100644 index 000000000..cf9230286 --- /dev/null +++ b/schema/core/reusable/category_path.json @@ -0,0 +1,7 @@ +{ + "schemaId": "core/reusable/category-path", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "category path schema", + "description": "TODO: Use regex once schema draft version has been updated", + "type": "string" +} From f4e565e2067f9c62d0cc319134aae7957a7c01ce Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 19 Apr 2023 17:13:08 -0700 Subject: [PATCH 019/135] chore: add GW approximation schema --- example/models_directory/pb/qm/abin/gw.json | 33 ++++++++++ schema/models_directory/pb/qm/abin/gw.json | 67 +++++++++++++++++++++ 2 files changed, 100 insertions(+) create mode 100644 example/models_directory/pb/qm/abin/gw.json create mode 100644 schema/models_directory/pb/qm/abin/gw.json diff --git a/example/models_directory/pb/qm/abin/gw.json b/example/models_directory/pb/qm/abin/gw.json new file mode 100644 index 000000000..c44e3c23d --- /dev/null +++ b/example/models_directory/pb/qm/abin/gw.json @@ -0,0 +1,33 @@ +{ + "name": "G0W0@PBE (SOC)", + "categories": { + "tier1": { + "name": "physics-based", + "slug": "pb" + }, + "tier2": { + "name": "quantum-mechanical", + "slug": "qm" + }, + "tier3": { + "name": "ab-initio", + "slug": "abin" + }, + "type": { + "name": "GW Approximation", + "slug": "gw" + }, + "subtype": { + "name": "G0W0", + "slug": "g0w0" + } + }, + "parameters": { + "functional": "pbe", + "require": "/pb/qm/dft/ksdft/gga", + "spinOrbitCoupling": true + }, + "method": { + "...": "include(../../../../methods_directory/pseudopotential.json)" + } +} diff --git a/schema/models_directory/pb/qm/abin/gw.json b/schema/models_directory/pb/qm/abin/gw.json new file mode 100644 index 000000000..75be57ec4 --- /dev/null +++ b/schema/models_directory/pb/qm/abin/gw.json @@ -0,0 +1,67 @@ +{ + "schemaId": "models-directory/pb/qm/abin/gw", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "GW Approximation schema", + "allOf": [ + { + "$ref": "../abin.json" + } + ], + "oneOf": [ + { + "$ref": "../dft/mixins/lda_functional.json" + }, + { + "$ref": "../dft/mixins/gga_functional.json" + }, + { + "$ref": "../dft/mixins/mgga_functional.json" + } + ], + "anyOf": [ + { + "$ref": "../../../../model_mixins/spin_polarization.json" + }, + { + "$ref": "../../../../model_mixins/spin_orbit_coupling.json" + } + ], + "properties": { + "categories": { + "properties": { + "type": { + "enum": [ + { + "name": "GW Approximation", + "slug": "gw" + } + ] + }, + "subtype": { + "enum": [ + { + "name": "G0W0", + "slug": "g0w0" + }, + { + "name": "eigenvalue self-consistent G (evGW0)", + "slug": "evgw0" + }, + { + "name": "eigenvalue self-consistent GW (evGW)", + "slug": "evgw" + } + ] + } + } + }, + "parameters": { + "properties": { + "require": { + "description": "Path to mean-field model", + "$ref": "../../../../core/reusable/category_path.json" + } + } + } + } +} From a9c209a3d10cf9765d591ed6b4f40e36d52ca62e Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 19 Apr 2023 17:13:29 -0700 Subject: [PATCH 020/135] chore: adjust base model --- schema/new_model.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/schema/new_model.json b/schema/new_model.json index 37a2c7ce4..a68c87f46 100644 --- a/schema/new_model.json +++ b/schema/new_model.json @@ -7,7 +7,7 @@ "type": "string" }, "path": { - "type": "string" + "$ref": "core/reusable/category_path.json" }, "categories": { "description": "Model categories", From 9079c5820f7124377f50172e01e903e8f56cb7dc Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 19 Apr 2023 17:13:50 -0700 Subject: [PATCH 021/135] chore: remove CI schema --- .../pb/qm/abin/configuration_interaction.json | 41 ------------------- 1 file changed, 41 deletions(-) delete mode 100644 schema/models_directory/pb/qm/abin/configuration_interaction.json diff --git a/schema/models_directory/pb/qm/abin/configuration_interaction.json b/schema/models_directory/pb/qm/abin/configuration_interaction.json deleted file mode 100644 index b26cbf35d..000000000 --- a/schema/models_directory/pb/qm/abin/configuration_interaction.json +++ /dev/null @@ -1,41 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/abin/configuration-interaction", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "configuration interaction schema", - "description": "configuration interaction wavefunction model", - "allOf": [ - { - "$ref": "../abin.json" - } - ], - "properties": { - "type": { - "enum": [ - { - "name": "configuration interaction", - "slug": "ci" - } - ] - }, - "subtype": { - "enum": [ - { - "name": "CIS", - "slug": "cis" - }, - { - "name": "CISD", - "slug": "cisd" - }, - { - "name": "MR-CIS", - "slug": "mrcis" - }, - { - "name": "MR-CISD", - "slug": "mrcisd" - } - ] - } - } -} From 42a3bd257aca2e1c0e2674788246df5d34c7a06a Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 19 Apr 2023 17:26:22 -0700 Subject: [PATCH 022/135] chore: fix allOf hierarchy --- schema/models_directory/st/det/ml.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/schema/models_directory/st/det/ml.json b/schema/models_directory/st/det/ml.json index 1adee1669..3ea569587 100644 --- a/schema/models_directory/st/det/ml.json +++ b/schema/models_directory/st/det/ml.json @@ -5,7 +5,7 @@ "description": "machine learning model type/subtype schema", "allOf": [ { - "$ref": "../../../new_model.json" + "$ref": "../det.json" } ], "properties": { From 188f150544f49b3f7247b585a14cd6914754ecbf Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 19 Apr 2023 17:27:13 -0700 Subject: [PATCH 023/135] refactor: remove new_model --- example/model.json | 6 +-- example/new_model.json | 11 ----- example/workflow/new_subworkflow.json | 18 -------- schema/model.json | 27 +++++++---- schema/models_directory/pb.json | 2 +- schema/models_directory/unknown.json | 22 +++++---- schema/new_model.json | 35 -------------- schema/workflow/new_subworkflow.json | 66 --------------------------- 8 files changed, 34 insertions(+), 153 deletions(-) delete mode 100644 example/new_model.json delete mode 100644 example/workflow/new_subworkflow.json delete mode 100644 schema/new_model.json delete mode 100644 schema/workflow/new_subworkflow.json diff --git a/example/model.json b/example/model.json index a6b22b349..7cb6bccc6 100644 --- a/example/model.json +++ b/example/model.json @@ -1,7 +1,3 @@ { - "method": { - "...": "include(method.json)" - }, - "subtype": "gga", - "type": "dft" + "...": "include(models_directory/pb/qm/dft/ksdft/lda.json)" } diff --git a/example/new_model.json b/example/new_model.json deleted file mode 100644 index 78b2234d9..000000000 --- a/example/new_model.json +++ /dev/null @@ -1,11 +0,0 @@ -{ - "categories": { - - }, - "parameters": { - - }, - "method": { - "...": "include(method.json)" - } -} diff --git a/example/workflow/new_subworkflow.json b/example/workflow/new_subworkflow.json deleted file mode 100644 index 576e91413..000000000 --- a/example/workflow/new_subworkflow.json +++ /dev/null @@ -1,18 +0,0 @@ -{ - "_id": "LCthJ6E2QabYCZqf4", - "application": { - "...": "include(../software/application.json)" - }, - "model": { - "...": "include(../models_directory/pb/qm/dft/ksdft.json)" - }, - "name": "Band Structure", - "properties": [ - "band_structure" - ], - "units": [ - { - "...": "include(unit.json)" - } - ] -} diff --git a/schema/model.json b/schema/model.json index 82d15efac..fd2f2311c 100644 --- a/schema/model.json +++ b/schema/model.json @@ -3,22 +3,33 @@ "$schema": "http://json-schema.org/draft-04/schema#", "title": "model schema (base)", "properties": { - "type": { - "description": "general type of the model, eg. `dft`", + "name": { "type": "string" }, - "subtype": { - "description": "general subtype of the model, eg. `lda`", - "type": "string" + "path": { + "$ref": "core/reusable/category_path.json" + }, + "categories": { + "description": "Model categories", + "$ref": "core/reusable/categories.json" + }, + "parameters": { + "type": "object", + "description": "Model parameters defined in-place or via model mixins" }, "method": { "$ref": "method.json" + }, + "reference": { + "$ref": "core/reference/literature.json" + }, + "tags": { + "$ref": "core/primitive/array_of_strings.json" } }, - "additionalProperties": true, "required": [ - "type", - "subtype", + "categories", + "parameters", "method" ] } diff --git a/schema/models_directory/pb.json b/schema/models_directory/pb.json index e1ab972a1..a02cd3982 100644 --- a/schema/models_directory/pb.json +++ b/schema/models_directory/pb.json @@ -3,7 +3,7 @@ "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { - "$ref": "../new_model.json" + "$ref": "../model.json" } ], "properties": { diff --git a/schema/models_directory/unknown.json b/schema/models_directory/unknown.json index 01b3abd50..40d894fcc 100644 --- a/schema/models_directory/unknown.json +++ b/schema/models_directory/unknown.json @@ -9,15 +9,19 @@ } ], "properties": { - "type": { - "enum": [ - "unknown" - ] - }, - "subtype": { - "enum": [ - "unknown" - ] + "categories": { + "properties": { + "type": { + "enum": [ + "unknown" + ] + }, + "subtype": { + "enum": [ + "unknown" + ] + } + } }, "method": { "$ref": "../methods_directory/unknown.json" diff --git a/schema/new_model.json b/schema/new_model.json deleted file mode 100644 index a68c87f46..000000000 --- a/schema/new_model.json +++ /dev/null @@ -1,35 +0,0 @@ -{ - "schemaId": "new-model", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "model schema (base)", - "properties": { - "name": { - "type": "string" - }, - "path": { - "$ref": "core/reusable/category_path.json" - }, - "categories": { - "description": "Model categories", - "$ref": "core/reusable/categories.json" - }, - "parameters": { - "type": "object", - "description": "Model parameters defined in-place or via model mixins" - }, - "method": { - "$ref": "method.json" - }, - "reference": { - "$ref": "core/reference/literature.json" - }, - "tags": { - "$ref": "core/primitive/array_of_strings.json" - } - }, - "required": [ - "categories", - "parameters", - "method" - ] -} diff --git a/schema/workflow/new_subworkflow.json b/schema/workflow/new_subworkflow.json deleted file mode 100644 index 995f95642..000000000 --- a/schema/workflow/new_subworkflow.json +++ /dev/null @@ -1,66 +0,0 @@ -{ - "schemaId": "workflow/new-subworkflow", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "subworkflow schema", - "type": "object", - "properties": { - "_id": { - "description": "subworkflow identity", - "type": "string" - }, - "name": { - "description": "Human-readable name of the subworkflow. e.g. Total-energy", - "type": "string" - }, - "model": { - "description": "Model used inside the subworkflow", - "oneOf": [ - { - "$ref": "../models_directory/pb/qm/dft/ksdft.json" - }, - { - "$ref": "../models_directory/st/det/ml.json" - }, - { - "$ref": "../models_directory/unknown.json" - } - ] - }, - "application": { - "description": "information about the simulation engine/application.", - "$ref": "../software/application.json" - }, - "properties": { - "description": "Array of characteristic properties calculated by this subworkflow", - "type": "array", - "items": { - "description": "property names, eg. `band_gaps`, `band_structure`", - "type": "string" - } - }, - "units": { - "description": "Contains the Units of the subworkflow", - "type": "array", - "items": { - "$ref": "unit.json" - } - }, - "compute": { - "description": "compute parameters", - "$ref": "../job/compute.json" - }, - "isDraft": { - "description": "Defines whether to store the results/properties extracted in this unit to properties collection", - "type": "boolean", - "default": false - } - }, - "required": [ - "_id", - "name", - "units", - "model", - "application", - "properties" - ] -} From 7032215dfe963f6641fe103d4d6412f89a1fc778 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Fri, 21 Apr 2023 12:36:41 -0700 Subject: [PATCH 024/135] chore: add method units from epic/PNO-72 --- schema/method_units/mathematical/diff.json | 20 +++++ schema/method_units/mathematical/diff/fd.json | 28 +++++++ schema/method_units/mathematical/discr.json | 20 +++++ .../method_units/mathematical/discr/mesh.json | 20 +++++ .../mathematical/discr/mesh/hybrid.json | 20 +++++ .../mathematical/discr/mesh/nstruct.json | 20 +++++ .../mathematical/discr/mesh/struct.json | 20 +++++ .../discr/mesh/struct/cartesian.json | 64 +++++++++++++++ schema/method_units/mathematical/fapprx.json | 20 +++++ .../mathematical/fapprx/basisexp.json | 28 +++++++ .../mathematical/fapprx/ipol.json | 20 +++++ .../mathematical/fapprx/ipol/lin.json | 28 +++++++ .../mathematical/fapprx/ipol/poly.json | 20 +++++ .../mathematical/fapprx/ipol/spline.json | 20 +++++ schema/method_units/mathematical/intgr.json | 20 +++++ .../mathematical/intgr/diffeq.json | 20 +++++ .../mathematical/intgr/diffeq/order1.json | 20 +++++ .../mathematical/intgr/diffeq/order2.json | 20 +++++ .../mathematical/intgr/numquad.json | 20 +++++ .../mathematical/intgr/numquad/analytic.json | 20 +++++ .../intgr/numquad/analytic/volume.json | 56 +++++++++++++ .../mathematical/intgr/numquad/gauss.json | 20 +++++ .../mathematical/intgr/numquad/newcot.json | 20 +++++ .../mathematical/intgr/transf.json | 28 +++++++ .../mathematical/intgr/transf/fourier.json | 20 +++++ schema/method_units/mathematical/linalg.json | 20 +++++ .../mathematical/linalg/dcomp.json | 20 +++++ .../mathematical/linalg/diag.json | 28 +++++++ .../mathematical/linalg/diag/davidson.json | 40 ++++++++++ .../mathematical/linalg/lintra.json | 20 +++++ .../mathematical/linalg/matf.json | 20 +++++ schema/method_units/mathematical/opt.json | 20 +++++ .../method_units/mathematical/opt/diff.json | 20 +++++ .../mathematical/opt/diff/bracket.json | 20 +++++ .../mathematical/opt/diff/local.json | 20 +++++ .../mathematical/opt/diff/order1.json | 20 +++++ .../mathematical/opt/diff/order2.json | 20 +++++ .../mathematical/opt/diff/ordern.json | 20 +++++ .../mathematical/opt/diff/ordern/cg.json | 32 ++++++++ .../method_units/mathematical/opt/ndiff.json | 20 +++++ .../mathematical/opt/ndiff/direct.json | 20 +++++ .../mathematical/opt/ndiff/pop.json | 20 +++++ .../mathematical/opt/ndiff/stoch.json | 20 +++++ .../method_units/mathematical/opt/root.json | 20 +++++ .../mathematical/opt/root/bracket.json | 20 +++++ .../mathematical/opt/root/iter.json | 20 +++++ schema/method_units/physical/psp.json | 72 +++++++++++++++++ schema/method_units/physical/pw.json | 57 ++++++++++++++ schema/method_units/physical/rmm_diis.json | 71 +++++++++++++++++ schema/method_units/physical/smearing.json | 78 +++++++++++++++++++ schema/method_units/unit_base.json | 38 +++++++++ .../method_units/unit_base_mathematical.json | 16 ++++ schema/method_units/unit_base_physical.json | 20 +++++ schema/method_units/unit_base_referable.json | 23 ++++++ 54 files changed, 1447 insertions(+) create mode 100644 schema/method_units/mathematical/diff.json create mode 100644 schema/method_units/mathematical/diff/fd.json create mode 100644 schema/method_units/mathematical/discr.json create mode 100644 schema/method_units/mathematical/discr/mesh.json create mode 100644 schema/method_units/mathematical/discr/mesh/hybrid.json create mode 100644 schema/method_units/mathematical/discr/mesh/nstruct.json create mode 100644 schema/method_units/mathematical/discr/mesh/struct.json create mode 100644 schema/method_units/mathematical/discr/mesh/struct/cartesian.json create mode 100644 schema/method_units/mathematical/fapprx.json create mode 100644 schema/method_units/mathematical/fapprx/basisexp.json create mode 100644 schema/method_units/mathematical/fapprx/ipol.json create mode 100644 schema/method_units/mathematical/fapprx/ipol/lin.json create mode 100644 schema/method_units/mathematical/fapprx/ipol/poly.json create mode 100644 schema/method_units/mathematical/fapprx/ipol/spline.json create mode 100644 schema/method_units/mathematical/intgr.json create mode 100644 schema/method_units/mathematical/intgr/diffeq.json create mode 100644 schema/method_units/mathematical/intgr/diffeq/order1.json create mode 100644 schema/method_units/mathematical/intgr/diffeq/order2.json create mode 100644 schema/method_units/mathematical/intgr/numquad.json create mode 100644 schema/method_units/mathematical/intgr/numquad/analytic.json create mode 100644 schema/method_units/mathematical/intgr/numquad/analytic/volume.json create mode 100644 schema/method_units/mathematical/intgr/numquad/gauss.json create mode 100644 schema/method_units/mathematical/intgr/numquad/newcot.json create mode 100644 schema/method_units/mathematical/intgr/transf.json create mode 100644 schema/method_units/mathematical/intgr/transf/fourier.json create mode 100644 schema/method_units/mathematical/linalg.json create mode 100644 schema/method_units/mathematical/linalg/dcomp.json create mode 100644 schema/method_units/mathematical/linalg/diag.json create mode 100644 schema/method_units/mathematical/linalg/diag/davidson.json create mode 100644 schema/method_units/mathematical/linalg/lintra.json create mode 100644 schema/method_units/mathematical/linalg/matf.json create mode 100644 schema/method_units/mathematical/opt.json create mode 100644 schema/method_units/mathematical/opt/diff.json create mode 100644 schema/method_units/mathematical/opt/diff/bracket.json create mode 100644 schema/method_units/mathematical/opt/diff/local.json create mode 100644 schema/method_units/mathematical/opt/diff/order1.json create mode 100644 schema/method_units/mathematical/opt/diff/order2.json create mode 100644 schema/method_units/mathematical/opt/diff/ordern.json create mode 100644 schema/method_units/mathematical/opt/diff/ordern/cg.json create mode 100644 schema/method_units/mathematical/opt/ndiff.json create mode 100644 schema/method_units/mathematical/opt/ndiff/direct.json create mode 100644 schema/method_units/mathematical/opt/ndiff/pop.json create mode 100644 schema/method_units/mathematical/opt/ndiff/stoch.json create mode 100644 schema/method_units/mathematical/opt/root.json create mode 100644 schema/method_units/mathematical/opt/root/bracket.json create mode 100644 schema/method_units/mathematical/opt/root/iter.json create mode 100644 schema/method_units/physical/psp.json create mode 100644 schema/method_units/physical/pw.json create mode 100644 schema/method_units/physical/rmm_diis.json create mode 100644 schema/method_units/physical/smearing.json create mode 100644 schema/method_units/unit_base.json create mode 100644 schema/method_units/unit_base_mathematical.json create mode 100644 schema/method_units/unit_base_physical.json create mode 100644 schema/method_units/unit_base_referable.json diff --git a/schema/method_units/mathematical/diff.json b/schema/method_units/mathematical/diff.json new file mode 100644 index 000000000..d7596d0cb --- /dev/null +++ b/schema/method_units/mathematical/diff.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/diff", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Numerical differentiation methods", + "allOf": [ + { + "$ref": "../unit_base_mathematical.json" + } + ], + "properties": { + "tier1": { + "enum": [ + { + "name": "Differentiation", + "slug": "diff" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/diff/fd.json b/schema/method_units/mathematical/diff/fd.json new file mode 100644 index 000000000..2eeae7106 --- /dev/null +++ b/schema/method_units/mathematical/diff/fd.json @@ -0,0 +1,28 @@ +{ + "schemaId": "method_units/mathematical/diff/fd", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Finite difference methods", + "allOf": [ + { + "$ref": "../diff.json" + } + ], + "properties": { + "tier2": { + "enum": [ + { + "name": "Finite Differences", + "slug": "fd" + } + ] + }, + "tier3": { + "enum": [ + { + "name": "None", + "slug": "none" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/discr.json b/schema/method_units/mathematical/discr.json new file mode 100644 index 000000000..5efb3f9ec --- /dev/null +++ b/schema/method_units/mathematical/discr.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/discr", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Discretization methods", + "allOf": [ + { + "$ref": "../unit_base_mathematical.json" + } + ], + "properties": { + "tier1": { + "enum": [ + { + "name": "Discretization", + "slug": "discr" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/discr/mesh.json b/schema/method_units/mathematical/discr/mesh.json new file mode 100644 index 000000000..c4bec21bc --- /dev/null +++ b/schema/method_units/mathematical/discr/mesh.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/discr/mesh", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Meshing methods", + "allOf": [ + { + "$ref": "../discr.json" + } + ], + "properties": { + "tier2": { + "enum": [ + { + "name": "Meshing", + "slug": "mesh" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/discr/mesh/hybrid.json b/schema/method_units/mathematical/discr/mesh/hybrid.json new file mode 100644 index 000000000..9b1f3c280 --- /dev/null +++ b/schema/method_units/mathematical/discr/mesh/hybrid.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/discr/mesh/hybrid", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Hybrid meshing methods", + "allOf": [ + { + "$ref": "../mesh.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Hybrid Mesh", + "slug": "hybrid" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/discr/mesh/nstruct.json b/schema/method_units/mathematical/discr/mesh/nstruct.json new file mode 100644 index 000000000..fece9a2d4 --- /dev/null +++ b/schema/method_units/mathematical/discr/mesh/nstruct.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/discr/mesh/nstruct", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Unstructured meshing methods", + "allOf": [ + { + "$ref": "../mesh.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Unstructured Mesh", + "slug": "nstruct" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/discr/mesh/struct.json b/schema/method_units/mathematical/discr/mesh/struct.json new file mode 100644 index 000000000..1c5118efb --- /dev/null +++ b/schema/method_units/mathematical/discr/mesh/struct.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/discr/mesh/struct", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Structured meshing methods", + "allOf": [ + { + "$ref": "../mesh.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Structured Mesh", + "slug": "struct" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/discr/mesh/struct/cartesian.json b/schema/method_units/mathematical/discr/mesh/struct/cartesian.json new file mode 100644 index 000000000..6da350786 --- /dev/null +++ b/schema/method_units/mathematical/discr/mesh/struct/cartesian.json @@ -0,0 +1,64 @@ +{ + "schemaId": "method-unit-discr-mesh-struct-cartesian", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "Cartesian grid schema", + "allOf": [ + { + "$ref": "../struct.json" + } + ], + "properties": { + "type": { + "enum": [ + { + "name": "Cartesian Grid", + "slug": "cartesian" + } + ] + }, + "parameters": { + "properties": { + "numberOfDimensions": { + "description": "Dimensionality of the grid", + "$ref": "../../../../../core/reusable/parameters/int.json" + }, + "spacing.x": { + "description": "Grid spacing in x-direction", + "$ref": "../../../../../core/reusable/parameters/number.json" + }, + "spacing.y": { + "description": "Grid spacing in y-direction", + "$ref": "../../../../../core/reusable/parameters/number.json" + }, + "spacing.z": { + "description": "Grid spacing in z-direction", + "$ref": "../../../../../core/reusable/parameters/number.json" + }, + "nPoints.x": { + "description": "Number of points in x-direction", + "$ref": "../../../../../core/reusable/parameters/int.json" + }, + "nPoints.y": { + "description": "Number of points in y-direction", + "$ref": "../../../../../core/reusable/parameters/int.json" + }, + "nPoints.z": { + "description": "Number of points in z-direction", + "$ref": "../../../../../core/reusable/parameters/int.json" + }, + "offset.x": { + "description": "Origin offset in x-direction", + "$ref": "../../../../../core/reusable/parameters/number.json" + }, + "offset.y": { + "description": "Origin offset in y-direction", + "$ref": "../../../../../core/reusable/parameters/number.json" + }, + "offset.z": { + "description": "Origin offset in z-direction", + "$ref": "../../../../../core/reusable/parameters/number.json" + } + } + } + } +} diff --git a/schema/method_units/mathematical/fapprx.json b/schema/method_units/mathematical/fapprx.json new file mode 100644 index 000000000..5aae7670f --- /dev/null +++ b/schema/method_units/mathematical/fapprx.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/fapprx", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Unstructured meshing methods", + "allOf": [ + { + "$ref": "../unit_base_mathematical.json" + } + ], + "properties": { + "tier1": { + "enum": [ + { + "name": "Function Approximation", + "slug": "fapprx" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/fapprx/basisexp.json b/schema/method_units/mathematical/fapprx/basisexp.json new file mode 100644 index 000000000..a84fdac1a --- /dev/null +++ b/schema/method_units/mathematical/fapprx/basisexp.json @@ -0,0 +1,28 @@ +{ + "schemaId": "method_units/mathematical/fapprx/basisexp", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Basis expansion methods", + "allOf": [ + { + "$ref": "../fapprx.json" + } + ], + "properties": { + "tier2": { + "enum": [ + { + "name": "Basis Expansion", + "slug": "basisexp" + } + ] + }, + "tier3": { + "enum": [ + { + "name": "None", + "slug": "none" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/fapprx/ipol.json b/schema/method_units/mathematical/fapprx/ipol.json new file mode 100644 index 000000000..bfdbea101 --- /dev/null +++ b/schema/method_units/mathematical/fapprx/ipol.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/fapprx/ipol", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Interpolation methods", + "allOf": [ + { + "$ref": "../fapprx.json" + } + ], + "properties": { + "tier2": { + "enum": [ + { + "name": "Interpolation", + "slug": "ipol" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/fapprx/ipol/lin.json b/schema/method_units/mathematical/fapprx/ipol/lin.json new file mode 100644 index 000000000..cf8dccbf6 --- /dev/null +++ b/schema/method_units/mathematical/fapprx/ipol/lin.json @@ -0,0 +1,28 @@ +{ + "schemaId": "method_units/mathematical/fapprx/ipol/lin", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Linear interpolation methods", + "allOf": [ + { + "$ref": "../ipol.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Linear Interpolation", + "slug": "lin" + } + ] + }, + "type": { + "enum": [ + { + "name": "None", + "slug": "none" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/fapprx/ipol/poly.json b/schema/method_units/mathematical/fapprx/ipol/poly.json new file mode 100644 index 000000000..710b15be9 --- /dev/null +++ b/schema/method_units/mathematical/fapprx/ipol/poly.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/fapprx/ipol/poly", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Polynomial interpolation methods", + "allOf": [ + { + "$ref": "../ipol.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Polynomial Interpolation", + "slug": "poly" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/fapprx/ipol/spline.json b/schema/method_units/mathematical/fapprx/ipol/spline.json new file mode 100644 index 000000000..ccab133d2 --- /dev/null +++ b/schema/method_units/mathematical/fapprx/ipol/spline.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/fapprx/ipol/spline", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Spline interpolation methods", + "allOf": [ + { + "$ref": "../ipol.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Spline Interpolation", + "slug": "spline" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/intgr.json b/schema/method_units/mathematical/intgr.json new file mode 100644 index 000000000..1ca1a079e --- /dev/null +++ b/schema/method_units/mathematical/intgr.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/intgr", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Integration methods", + "allOf": [ + { + "$ref": "../unit_base_mathematical.json" + } + ], + "properties": { + "tier1": { + "enum": [ + { + "name": "Integration", + "slug": "intgr" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/intgr/diffeq.json b/schema/method_units/mathematical/intgr/diffeq.json new file mode 100644 index 000000000..4ad706bda --- /dev/null +++ b/schema/method_units/mathematical/intgr/diffeq.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/intgr/diffeq", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Methods for the numerical integration of differential equations", + "allOf": [ + { + "$ref": "../intgr.json" + } + ], + "properties": { + "tier2": { + "enum": [ + { + "name": "Numerical Integration of Differential Equations", + "slug": "diffeq" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/intgr/diffeq/order1.json b/schema/method_units/mathematical/intgr/diffeq/order1.json new file mode 100644 index 000000000..784dbee00 --- /dev/null +++ b/schema/method_units/mathematical/intgr/diffeq/order1.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/intgr/diffeq/order1", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Methods for the numerical integration of differential equations", + "allOf": [ + { + "$ref": "../diffeq.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "First Order Integrator", + "slug": "order1" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/intgr/diffeq/order2.json b/schema/method_units/mathematical/intgr/diffeq/order2.json new file mode 100644 index 000000000..91497689b --- /dev/null +++ b/schema/method_units/mathematical/intgr/diffeq/order2.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/intgr/diffeq/order2", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Methods for the numerical integration of differential equations", + "allOf": [ + { + "$ref": "../diffeq.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Second Order Integrator", + "slug": "order2" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/intgr/numquad.json b/schema/method_units/mathematical/intgr/numquad.json new file mode 100644 index 000000000..9250f0b86 --- /dev/null +++ b/schema/method_units/mathematical/intgr/numquad.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/intgr/numquad", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Methods for the numerical quadrature", + "allOf": [ + { + "$ref": "../intgr.json" + } + ], + "properties": { + "tier2": { + "enum": [ + { + "name": "Numerical Quadrature", + "slug": "numquad" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/intgr/numquad/analytic.json b/schema/method_units/mathematical/intgr/numquad/analytic.json new file mode 100644 index 000000000..e96de268c --- /dev/null +++ b/schema/method_units/mathematical/intgr/numquad/analytic.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-unit-intgr-numquad-analytic", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Gaussian quadrature rules", + "allOf": [ + { + "$ref": "../numquad.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Analytic Integral", + "slug": "analytic" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/intgr/numquad/analytic/volume.json b/schema/method_units/mathematical/intgr/numquad/analytic/volume.json new file mode 100644 index 000000000..efb69118e --- /dev/null +++ b/schema/method_units/mathematical/intgr/numquad/analytic/volume.json @@ -0,0 +1,56 @@ +{ + "schemaId": "method-unit-intgr-numquad-analytic-volume", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Gaussian quadrature rules", + "allOf": [ + { + "$ref": "../analytic.json" + } + ], + "properties": { + "type": { + "enum": [ + { + "name": "Volume Integral", + "slug": "volume" + } + ] + }, + "subtype": { + "enum": [ + { + "name": "Sphere", + "slug": "sphere" + }, + { + "name": "Cube", + "slug": "cube" + }, + { + "name": "Rectangular Prism", + "slug": "rect-prism" + }, + { + "name": "Triangular Prism", + "slug": "tri-prism" + }, + { + "name": "Cylinder", + "slug": "cylinder" + }, + { + "name": "Cone", + "slug": "cone" + }, + { + "name": "Tetrahedron", + "slug": "tetrahedron" + }, + { + "name": "Square Pyramid", + "slug": "sq-pyr" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/intgr/numquad/gauss.json b/schema/method_units/mathematical/intgr/numquad/gauss.json new file mode 100644 index 000000000..6879b085d --- /dev/null +++ b/schema/method_units/mathematical/intgr/numquad/gauss.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/intgr/numquad/gauss", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Gaussian quadrature rules", + "allOf": [ + { + "$ref": "../numquad.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Gaussian Quadrature", + "slug": "gauss" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/intgr/numquad/newcot.json b/schema/method_units/mathematical/intgr/numquad/newcot.json new file mode 100644 index 000000000..ec22556dd --- /dev/null +++ b/schema/method_units/mathematical/intgr/numquad/newcot.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/intgr/numquad/newcot", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Newton-Cotes quadrature rules", + "allOf": [ + { + "$ref": "../numquad.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Newton-Cotes Quadrature", + "slug": "newcot" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/intgr/transf.json b/schema/method_units/mathematical/intgr/transf.json new file mode 100644 index 000000000..f81d55430 --- /dev/null +++ b/schema/method_units/mathematical/intgr/transf.json @@ -0,0 +1,28 @@ +{ + "schemaId": "method_units/mathematical/intgr/transf", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Integral transform methods", + "allOf": [ + { + "$ref": "../intgr.json" + } + ], + "properties": { + "tier2": { + "enum": [ + { + "name": "Integral Transformation", + "slug": "transf" + } + ] + }, + "tier3": { + "enum": [ + { + "name": "None", + "slug": "none" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/intgr/transf/fourier.json b/schema/method_units/mathematical/intgr/transf/fourier.json new file mode 100644 index 000000000..53e7596a4 --- /dev/null +++ b/schema/method_units/mathematical/intgr/transf/fourier.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-unit-intgr-transf-fourier", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Fourier transform methods", + "allOf": [ + { + "$ref": "../transf.json" + } + ], + "properties": { + "type": { + "enum": [ + { + "name": "Fourier Transformation", + "slug": "fourier-transf" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/linalg.json b/schema/method_units/mathematical/linalg.json new file mode 100644 index 000000000..fe90565fa --- /dev/null +++ b/schema/method_units/mathematical/linalg.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/linalg", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Linear Algebra methods", + "allOf": [ + { + "$ref": "../unit_base_mathematical.json" + } + ], + "properties": { + "tier1": { + "enum": [ + { + "name": "Linear Algebra", + "slug": "linalg" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/linalg/dcomp.json b/schema/method_units/mathematical/linalg/dcomp.json new file mode 100644 index 000000000..1b422a992 --- /dev/null +++ b/schema/method_units/mathematical/linalg/dcomp.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/linalg/dcomp", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Integration methods", + "allOf": [ + { + "$ref": "../linalg.json" + } + ], + "properties": { + "tier2": { + "enum": [ + { + "name": "Decomposition", + "slug": "dcomp" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/linalg/diag.json b/schema/method_units/mathematical/linalg/diag.json new file mode 100644 index 000000000..f84bf739a --- /dev/null +++ b/schema/method_units/mathematical/linalg/diag.json @@ -0,0 +1,28 @@ +{ + "schemaId": "method_units/mathematical/linalg/diag", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Matrix diagonalization methods", + "allOf": [ + { + "$ref": "../linalg.json" + } + ], + "properties": { + "tier2": { + "enum": [ + { + "name": "Diagonalization", + "slug": "diag" + } + ] + }, + "tier3": { + "enum": [ + { + "name": "None", + "slug": "none" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/linalg/diag/davidson.json b/schema/method_units/mathematical/linalg/diag/davidson.json new file mode 100644 index 000000000..17d7bec5c --- /dev/null +++ b/schema/method_units/mathematical/linalg/diag/davidson.json @@ -0,0 +1,40 @@ +{ + "schemaId": "method_units/mathematical/linalg/diag/davidson", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Davidson diagonalization method", + "allOf": [ + { + "$ref": "../diag.json" + } + ], + "properties": { + "type": { + "enum": [ + { + "name": "Davidson diagonalization", + "slug": "davidson" + } + ] + }, + "parameters": { + "properties": { + "numberOfEigenvalues": { + "description": "Number of eigenvalues to solve", + "$ref": "../../../../core/reusable/parameters/int.json" + }, + "numberOfGuessVectors": { + "description": "Number of initial guess vectors", + "$ref": "../../../../core/reusable/parameters/int.json" + }, + "maximumNumberOfIterations": { + "description": "Maximum number of iterations of the Davidson procedure", + "$ref": "../../../../core/reusable/parameters/int.json" + }, + "convergenceThreshold": { + "description": "Convergence criterion of the Davidson procedure", + "$ref": "../../../../core/reusable/parameters/number.json" + } + } + } + } +} diff --git a/schema/method_units/mathematical/linalg/lintra.json b/schema/method_units/mathematical/linalg/lintra.json new file mode 100644 index 000000000..b14692100 --- /dev/null +++ b/schema/method_units/mathematical/linalg/lintra.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/linalg/lintra", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Linear transformation methods", + "allOf": [ + { + "$ref": "../linalg.json" + } + ], + "properties": { + "tier2": { + "enum": [ + { + "name": "Linear Transformation", + "slug": "lintra" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/linalg/matf.json b/schema/method_units/mathematical/linalg/matf.json new file mode 100644 index 000000000..48ba4c12e --- /dev/null +++ b/schema/method_units/mathematical/linalg/matf.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/linalg/matf", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Matrix function methods", + "allOf": [ + { + "$ref": "../linalg.json" + } + ], + "properties": { + "tier2": { + "enum": [ + { + "name": "Matrix Function", + "slug": "matf" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/opt.json b/schema/method_units/mathematical/opt.json new file mode 100644 index 000000000..4a55f294d --- /dev/null +++ b/schema/method_units/mathematical/opt.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/opt", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Integration methods", + "allOf": [ + { + "$ref": "../unit_base_mathematical.json" + } + ], + "properties": { + "tier1": { + "enum": [ + { + "name": "Optimization", + "slug": "opt" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/opt/diff.json b/schema/method_units/mathematical/opt/diff.json new file mode 100644 index 000000000..b17b08095 --- /dev/null +++ b/schema/method_units/mathematical/opt/diff.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/opt/diff", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Optimization methods for differentiable functions", + "allOf": [ + { + "$ref": "../opt.json" + } + ], + "properties": { + "tier2": { + "enum": [ + { + "name": "Differentiable Functions", + "slug": "diff" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/opt/diff/bracket.json b/schema/method_units/mathematical/opt/diff/bracket.json new file mode 100644 index 000000000..1e1494110 --- /dev/null +++ b/schema/method_units/mathematical/opt/diff/bracket.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/opt/diff/bracket", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Bracket algorithms for the optimization of differentiable functions", + "allOf": [ + { + "$ref": "../diff.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Bracketing Algorithm", + "slug": "bracket" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/opt/diff/local.json b/schema/method_units/mathematical/opt/diff/local.json new file mode 100644 index 000000000..22501de68 --- /dev/null +++ b/schema/method_units/mathematical/opt/diff/local.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/opt/diff/local", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Local descent methods for the optimization of differentiable functions", + "allOf": [ + { + "$ref": "../diff.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Local Descent", + "slug": "local" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/opt/diff/order1.json b/schema/method_units/mathematical/opt/diff/order1.json new file mode 100644 index 000000000..d1cd7ea0a --- /dev/null +++ b/schema/method_units/mathematical/opt/diff/order1.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/opt/diff/order1", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "First order algorithms for the optimization of differentiable functions", + "allOf": [ + { + "$ref": "../diff.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "First Order Algorithm", + "slug": "order1" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/opt/diff/order2.json b/schema/method_units/mathematical/opt/diff/order2.json new file mode 100644 index 000000000..e1cfec407 --- /dev/null +++ b/schema/method_units/mathematical/opt/diff/order2.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/opt/diff/order2", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Second order algorithms for the optimization of differentiable functions", + "allOf": [ + { + "$ref": "../diff.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Second Order Algorithm", + "slug": "order2" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/opt/diff/ordern.json b/schema/method_units/mathematical/opt/diff/ordern.json new file mode 100644 index 000000000..a4f3e03f6 --- /dev/null +++ b/schema/method_units/mathematical/opt/diff/ordern.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/opt/diff/ordern", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Mixed order and higher order algorithms for the optimization of differentiable functions", + "allOf": [ + { + "$ref": "../diff.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Mixed/Higher Order Algorithm", + "slug": "ordern" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/opt/diff/ordern/cg.json b/schema/method_units/mathematical/opt/diff/ordern/cg.json new file mode 100644 index 000000000..84702bcc6 --- /dev/null +++ b/schema/method_units/mathematical/opt/diff/ordern/cg.json @@ -0,0 +1,32 @@ +{ + "schemaId": "method_units/mathematical/opt/diff/ordern/cg", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "conjugate gradient method schema", + "allOf": [ + { + "$ref": "../ordern.json" + } + ], + "properties": { + "type": { + "enum": [ + { + "name": "Conjugate Gradient", + "slug": "cg" + } + ] + }, + "parameters": { + "properties": { + "maximumNumberOfIterations": { + "description": "Maximum number of iterations", + "$ref": "../../../../../core/reusable/parameters/int.json" + }, + "convergenceThreshold": { + "description": "Convergence criterion", + "$ref": "../../../../../core/reusable/parameters/number.json" + } + } + } + } +} diff --git a/schema/method_units/mathematical/opt/ndiff.json b/schema/method_units/mathematical/opt/ndiff.json new file mode 100644 index 000000000..36ece9702 --- /dev/null +++ b/schema/method_units/mathematical/opt/ndiff.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/opt/ndiff", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Optimization methods for non-differentiable functions", + "allOf": [ + { + "$ref": "../opt.json" + } + ], + "properties": { + "tier2": { + "enum": [ + { + "name": "Non-differentiable Functions", + "slug": "ndiff" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/opt/ndiff/direct.json b/schema/method_units/mathematical/opt/ndiff/direct.json new file mode 100644 index 000000000..7d1db1173 --- /dev/null +++ b/schema/method_units/mathematical/opt/ndiff/direct.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/opt/ndiff/direct", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Direct algorithms for the optimization of non-differentiable functions", + "allOf": [ + { + "$ref": "../ndiff.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Direct Algorithm", + "slug": "direct" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/opt/ndiff/pop.json b/schema/method_units/mathematical/opt/ndiff/pop.json new file mode 100644 index 000000000..5f0fff56b --- /dev/null +++ b/schema/method_units/mathematical/opt/ndiff/pop.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/opt/ndiff/pop", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Population algorithms for the optmization of non-differentiable functions", + "allOf": [ + { + "$ref": "../ndiff.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Population Algorithm", + "slug": "pop" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/opt/ndiff/stoch.json b/schema/method_units/mathematical/opt/ndiff/stoch.json new file mode 100644 index 000000000..30b957b46 --- /dev/null +++ b/schema/method_units/mathematical/opt/ndiff/stoch.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/opt/ndiff/stoch", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Stochastic algorithms for the optmization of non-differentiable functions", + "allOf": [ + { + "$ref": "../ndiff.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Stochastic Algorithm", + "slug": "stoch" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/opt/root.json b/schema/method_units/mathematical/opt/root.json new file mode 100644 index 000000000..805e1f24a --- /dev/null +++ b/schema/method_units/mathematical/opt/root.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/opt/root", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Root finding methods", + "allOf": [ + { + "$ref": "../opt.json" + } + ], + "properties": { + "tier2": { + "enum": [ + { + "name": "Root Finding", + "slug": "root" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/opt/root/bracket.json b/schema/method_units/mathematical/opt/root/bracket.json new file mode 100644 index 000000000..1d6d56fd0 --- /dev/null +++ b/schema/method_units/mathematical/opt/root/bracket.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/opt/root/bracket", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Bracketing method for finding roots", + "allOf": [ + { + "$ref": "../root.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Bracketing Algorithm", + "slug": "bracket" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/opt/root/iter.json b/schema/method_units/mathematical/opt/root/iter.json new file mode 100644 index 000000000..d9e177402 --- /dev/null +++ b/schema/method_units/mathematical/opt/root/iter.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/mathematical/opt/root/iter", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Iterative method for root finding", + "allOf": [ + { + "$ref": "../root.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Iterative", + "slug": "iter" + } + ] + } + } +} diff --git a/schema/method_units/physical/psp.json b/schema/method_units/physical/psp.json new file mode 100644 index 000000000..b1eaecb8f --- /dev/null +++ b/schema/method_units/physical/psp.json @@ -0,0 +1,72 @@ +{ + "schemaId": "method_units/physical/psp", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Core-valence separation by means of pseudopotentials (effective potential)", + "allOf": [ + { + "$ref": "../unit_base.json" + } + ], + "properties": { + "mathematicalMethodsCategoryPaths": { + "type": "array", + "items": { + "anyOf": [ + { + "enum": [ + "linalg/lintra" + ] + } + ] + } + }, + "modelCategoryPaths": { + "type": "array", + "items": { + "anyOf": [ + { + "enum": [ + "pb/qm/*" + ] + } + ] + } + }, + "type": { + "enum": [ + { + "name": "Pseudopotential Approximation", + "slug": "psp" + } + ] + }, + "subtype": { + "enum": [ + { + "name": "Ultra-soft", + "slug": "us" + }, + { + "name": "Norm-conserving", + "slug": "nc" + }, + { + "name": "Coulomb potential", + "slug": "coulomb" + }, + { + "name": "Projector-augmented wave set", + "slug": "paw" + } + ] + }, + "data": { + "type": "object", + "properties": { + "pseudoSet": { + "description": "placeholder for schema for set of pseudopotentials" + } + } + } + } +} diff --git a/schema/method_units/physical/pw.json b/schema/method_units/physical/pw.json new file mode 100644 index 000000000..6b6ff5a6b --- /dev/null +++ b/schema/method_units/physical/pw.json @@ -0,0 +1,57 @@ +{ + "schemaId": "method_units/physical/pw", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Approximating the electronic wave function with a plane wave basis", + "allOf": [ + { + "$ref": "../unit_base_physical.json" + } + ], + "properties": { + "mathematicalMethodsCategoryPaths": { + "type": "array", + "items": { + "anyOf": [ + { + "enum": [ + "fapprx/basisexp" + ] + } + ] + } + }, + "modelCategoryPaths": { + "type": "array", + "items": { + "anyOf": [ + { + "enum": [ + "pb/qm/*" + ] + } + ] + } + }, + "type": { + "enum": [ + { + "name": "Plane Wave Expansion", + "slug": "pw" + } + ] + }, + "parameters": { + "type": "object", + "properties": { + "cutoffs.wavefunction": { + "description": "Kinetic energy cutoff (wavefunction)", + "$ref": "../../core/reusable/parameters/number.json" + }, + "cutoffs.density": { + "description": "Kinetic energy cutoff (density)", + "$ref": "../../core/reusable/parameters/number.json" + } + } + } + } +} diff --git a/schema/method_units/physical/rmm_diis.json b/schema/method_units/physical/rmm_diis.json new file mode 100644 index 000000000..d601fe9b5 --- /dev/null +++ b/schema/method_units/physical/rmm_diis.json @@ -0,0 +1,71 @@ +{ + "schemaId": "method_units/physical/rmm_diis", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "Residual minimization method using direct inversion of the iterative subspace (RMM-DIIS) schema", + "description": "Relevant publications: 10.1016/0009-2614(80)80396-4, 10.1088/0305-4470/18/9/018", + "allOf": [ + { + "$ref": "../unit_base_physical.json" + } + ], + "properties": { + "mathematicalMethodsCategoryPaths": { + "type": "array", + "items": { + "anyOf": [ + { + "enum": [ + "opt/diff/order1/sd" + ] + }, + { + "enum": [ + "linalg/ortho/gs" + ] + } + ] + } + }, + "modelCategoryPaths": { + "type": "array", + "items": { + "anyOf": [ + { + "enum": [ + "pb/qm/*" + ] + } + ] + } + }, + "type": { + "enum": [ + { + "name": "RMM-DIIS eigensolver", + "slug": "rmm-diis" + } + ] + }, + "parameters": { + "type": "object", + "properties": { + "blockSize": { + "description": "Number of eigenvalues to be solved simultaneously (blocked mode)", + "$ref": "../../core/reusable/parameters/int.json" + }, + "diis.maximumNumberOfSteps": { + "description": "Maximum number of iterative steps", + "$ref": "../../core/reusable/parameters/int.json" + }, + "orthonormalization.numberOfDimensions": { + "description": "Dimension of Orthonormalization procedure (usually Gram-Schmidt)", + "$ref": "../../core/reusable/parameters/int.json" + }, + "convergenceThreshold": { + "description": "Convergence criterion", + "$ref": "../../core/reusable/parameters/number.json" + } + } + } + } +} diff --git a/schema/method_units/physical/smearing.json b/schema/method_units/physical/smearing.json new file mode 100644 index 000000000..a9403a324 --- /dev/null +++ b/schema/method_units/physical/smearing.json @@ -0,0 +1,78 @@ +{ + "schemaId": "method-units-physical-smearing", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "Smearing methods schema for partial occupancies (Brillouin zone integration for metals)", + "description": "Approximating Heaviside step function with smooth function", + "allOf": [ + { + "$ref": "../unit_base_physical.json" + } + ], + "properties": { + "mathematicalMethodsCategoryPaths": { + "type": "array", + "items": { + "anyOf": [ + { + "enum": [ + "none" + ] + } + ] + } + }, + "modelCategoryPaths": { + "type": "array", + "items": { + "anyOf": [ + { + "enum": [ + "pb/qm/*" + ] + } + ] + } + }, + "type": { + "enum": [ + { + "name": "Occupation number smearing", + "slug": "smearing" + } + ] + }, + "subtype": { + "enum": [ + { + "name": "Gaussian smearing", + "slug": "gaussian" + }, + { + "name": "Fermi-Dirac smearing", + "slug": "fermi-dirac" + }, + { + "name": "Marzari-Vanderbilt smearing", + "slug": "marzari-vanderbilt" + }, + { + "name": "Methfessel-Paxton smearing", + "slug": "methfessel-paxton" + } + ] + }, + "parameters": { + "type": "object", + "properties": { + "smearingWidth": { + "description": "Smearing parameter", + "$ref": "../../core/reusable/parameters/number.json" + }, + "MethfesselPaxton.order": { + "description": "Order of Hermite polynomial", + "$ref": "../../core/reusable/parameters/int.json" + } + } + } + } +} diff --git a/schema/method_units/unit_base.json b/schema/method_units/unit_base.json new file mode 100644 index 000000000..de1c98f1b --- /dev/null +++ b/schema/method_units/unit_base.json @@ -0,0 +1,38 @@ +{ + "schemaId": "method_units/unit_base", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "unit method schema (base)", + "properties": { + "type": { + "description": "General type of the method", + "$ref": "../core/primitive/slugified_entry_or_slug.json" + }, + "subtype": { + "description": "General subtype of the method (if applicable)", + "$ref": "../core/primitive/slugified_entry_or_slug.json" + }, + "parameters": { + "description": "Keyworded collection of method parameters (numerically relevant)", + "type": "object" + }, + "precision": { + "description": "Object showing the actual possible precision based on theory and implementation", + "type": "object" + }, + "data": { + "description": "Additional numerically relevant data specific to method, eg. array of pseudopotentials", + "type": "object" + }, + "metadata": { + "description": "Further specification and description of the method (numerically not relevant)", + "type": "object" + }, + "tags": { + "description": "Pre-defined or user-defined tags", + "type": "array", + "items": { + "type": "string" + } + } + } +} diff --git a/schema/method_units/unit_base_mathematical.json b/schema/method_units/unit_base_mathematical.json new file mode 100644 index 000000000..83c9854ab --- /dev/null +++ b/schema/method_units/unit_base_mathematical.json @@ -0,0 +1,16 @@ +{ + "schemaId": "method_units/unit_base_mathematical", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "mathematical unit method schema (base)", + "allOf": [ + { + "$ref": "unit_base.json" + }, + { + "$ref": "../core/primitive/categorization.json" + } + ], + "required": [ + "type" + ] +} diff --git a/schema/method_units/unit_base_physical.json b/schema/method_units/unit_base_physical.json new file mode 100644 index 000000000..e1e72f213 --- /dev/null +++ b/schema/method_units/unit_base_physical.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method_units/unit_base_physical", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "physical unit method schema (base)", + "allOf": [ + { + "$ref": "unit_base.json" + } + ], + "properties": { + "mathematicalMethodsCategoryPaths": { + "description": "Tracks from which mathematical unit methods this physical method derives", + "$ref": "../core/primitive/array_of_paths.json" + }, + "modelCategoryPaths": { + "description": "Tracks which models are compatible with this physical unit method", + "$ref": "../core/primitive/array_of_paths.json" + } + } +} diff --git a/schema/method_units/unit_base_referable.json b/schema/method_units/unit_base_referable.json new file mode 100644 index 000000000..b57949514 --- /dev/null +++ b/schema/method_units/unit_base_referable.json @@ -0,0 +1,23 @@ +{ + "schemaId": "method_units/unit_base_referable", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "mathematical unit method schema (base)", + "description": "Used for database storage", + "allOf": [ + { + "$ref": "unit_base.json" + }, + { + "$ref": "../core/primitive/graph/base_node.json#/definitions/flowchart-id" + } + ], + "properties": { + "methodPath": { + "description": "Method categorization path containing tiers and type/subtype", + "$ref": "../core/primitive/path.json" + } + }, + "required": [ + "methodPath" + ] +} From a44e4ca8871d7a7429d837f1e1e5ab1862fe115d Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Fri, 21 Apr 2023 13:57:09 -0700 Subject: [PATCH 025/135] chore: add graph schema from epic/PNO-72 --- schema/core/primitive/graph.json | 24 +++++++++++++ schema/core/primitive/graph/base_node.json | 34 +++++++++++++++++++ schema/core/primitive/graph/named_node.json | 16 +++++++++ .../primitive/graph/named_node_in_group.json | 14 ++++++++ .../core/primitive/graph/node_with_type.json | 16 +++++++++ 5 files changed, 104 insertions(+) create mode 100644 schema/core/primitive/graph.json create mode 100644 schema/core/primitive/graph/base_node.json create mode 100644 schema/core/primitive/graph/named_node.json create mode 100644 schema/core/primitive/graph/named_node_in_group.json create mode 100644 schema/core/primitive/graph/node_with_type.json diff --git a/schema/core/primitive/graph.json b/schema/core/primitive/graph.json new file mode 100644 index 000000000..6bb93ffee --- /dev/null +++ b/schema/core/primitive/graph.json @@ -0,0 +1,24 @@ +{ + "schemaId": "core/primitive/graph", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "directed acyclic graph schema", + "type": "array", + "items": { + "type": "object", + "anyOf": [ + { + "$ref": "graph/base_node.json" + }, + { + "$ref": "graph/named_node.json" + }, + { + "$ref": "graph/named_node_in_group.json" + }, + { + "$ref": "graph/node_with_type.json" + } + ], + "uniqueItems": true + } +} diff --git a/schema/core/primitive/graph/base_node.json b/schema/core/primitive/graph/base_node.json new file mode 100644 index 000000000..ebaeb2034 --- /dev/null +++ b/schema/core/primitive/graph/base_node.json @@ -0,0 +1,34 @@ +{ + "schemaId": "core/primitive/graph/base_node", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "basic node schema (directed acyclic graph)", + "type": "object", + "allOf": [ + { + "$ref": "#/definitions/flowchart-id" + } + ], + "properties": { + "next": { + "description": "Flowchart ID of next node", + "type": "string" + }, + "head": { + "description": "Whether node is head node or not", + "type": "boolean" + } + }, + "definitions": { + "flowchart-id": { + "properties": { + "flowchartId": { + "description": "Unique flowchart ID of node", + "type": "string" + } + }, + "required": [ + "flowchartId" + ] + } + } +} diff --git a/schema/core/primitive/graph/named_node.json b/schema/core/primitive/graph/named_node.json new file mode 100644 index 000000000..d8cf28d65 --- /dev/null +++ b/schema/core/primitive/graph/named_node.json @@ -0,0 +1,16 @@ +{ + "schemaId": "core/primitive/graph/named_node", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "Named node schema", + "type": "object", + "allOf": [ + { + "$ref": "base_node.json" + } + ], + "properties": { + "name": { + "type": "string" + } + } +} diff --git a/schema/core/primitive/graph/named_node_in_group.json b/schema/core/primitive/graph/named_node_in_group.json new file mode 100644 index 000000000..887b591a4 --- /dev/null +++ b/schema/core/primitive/graph/named_node_in_group.json @@ -0,0 +1,14 @@ +{ + "schemaId": "core/primitive/graph/named_node_in_group", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "Named node in group schema", + "type": "object", + "allOf": [ + { + "$ref": "named_node.json" + }, + { + "$ref": "../group_info.json" + } + ] +} diff --git a/schema/core/primitive/graph/node_with_type.json b/schema/core/primitive/graph/node_with_type.json new file mode 100644 index 000000000..bd227125c --- /dev/null +++ b/schema/core/primitive/graph/node_with_type.json @@ -0,0 +1,16 @@ +{ + "schemaId": "core/primitive/graph/node_with_type", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "Typed node schema", + "type": "object", + "allOf": [ + { + "$ref": "base_node.json" + } + ], + "properties": { + "type": { + "type": "string" + } + } +} From 85c9a2dd54dfcae810718a0a6eafca28c05cba81 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Fri, 21 Apr 2023 14:00:16 -0700 Subject: [PATCH 026/135] chore: rename graph to linked list --- schema/core/primitive/{graph.json => linked_list.json} | 0 schema/core/primitive/{graph => linked_list}/base_node.json | 0 schema/core/primitive/{graph => linked_list}/named_node.json | 0 .../primitive/{graph => linked_list}/named_node_in_group.json | 0 schema/core/primitive/{graph => linked_list}/node_with_type.json | 0 5 files changed, 0 insertions(+), 0 deletions(-) rename schema/core/primitive/{graph.json => linked_list.json} (100%) rename schema/core/primitive/{graph => linked_list}/base_node.json (100%) rename schema/core/primitive/{graph => linked_list}/named_node.json (100%) rename schema/core/primitive/{graph => linked_list}/named_node_in_group.json (100%) rename schema/core/primitive/{graph => linked_list}/node_with_type.json (100%) diff --git a/schema/core/primitive/graph.json b/schema/core/primitive/linked_list.json similarity index 100% rename from schema/core/primitive/graph.json rename to schema/core/primitive/linked_list.json diff --git a/schema/core/primitive/graph/base_node.json b/schema/core/primitive/linked_list/base_node.json similarity index 100% rename from schema/core/primitive/graph/base_node.json rename to schema/core/primitive/linked_list/base_node.json diff --git a/schema/core/primitive/graph/named_node.json b/schema/core/primitive/linked_list/named_node.json similarity index 100% rename from schema/core/primitive/graph/named_node.json rename to schema/core/primitive/linked_list/named_node.json diff --git a/schema/core/primitive/graph/named_node_in_group.json b/schema/core/primitive/linked_list/named_node_in_group.json similarity index 100% rename from schema/core/primitive/graph/named_node_in_group.json rename to schema/core/primitive/linked_list/named_node_in_group.json diff --git a/schema/core/primitive/graph/node_with_type.json b/schema/core/primitive/linked_list/node_with_type.json similarity index 100% rename from schema/core/primitive/graph/node_with_type.json rename to schema/core/primitive/linked_list/node_with_type.json From 6814c50d8bd9a3ba8c3a188ff9b2eef50fdcbaa7 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Fri, 21 Apr 2023 14:07:36 -0700 Subject: [PATCH 027/135] chore: add group_info schema from epic/PNO-72 --- schema/core/primitive/group_info.json | 16 ++++++++++++++++ 1 file changed, 16 insertions(+) create mode 100644 schema/core/primitive/group_info.json diff --git a/schema/core/primitive/group_info.json b/schema/core/primitive/group_info.json new file mode 100644 index 000000000..0588654de --- /dev/null +++ b/schema/core/primitive/group_info.json @@ -0,0 +1,16 @@ +{ + "schemaId": "core/primitive/group_info", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "array of 3 boolean elements schema", + "type": "object", + "properties": { + "groupName": { + "description": "Human-readable name of group of nodes", + "type": "string" + }, + "groupId": { + "description": "Unique identifier of the group a node belongs to", + "type": "string" + } + } +} From 5ebbb63de323e022c8bc0a0844d10b541e74efb7 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Fri, 21 Apr 2023 14:09:46 -0700 Subject: [PATCH 028/135] chore: correct title of group info schema --- schema/core/primitive/group_info.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/schema/core/primitive/group_info.json b/schema/core/primitive/group_info.json index 0588654de..ee7383363 100644 --- a/schema/core/primitive/group_info.json +++ b/schema/core/primitive/group_info.json @@ -1,7 +1,7 @@ { "schemaId": "core/primitive/group_info", "$schema": "http://json-schema.org/draft-04/schema#", - "title": "array of 3 boolean elements schema", + "title": "Group info schema for nodes in a graph", "type": "object", "properties": { "groupName": { From 29f19c07ab8528300c4ef29a03bb03c1e0bb7f94 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Fri, 21 Apr 2023 14:10:44 -0700 Subject: [PATCH 029/135] chore: adjust linked list schema due to renaming --- schema/core/primitive/linked_list.json | 12 ++++++------ schema/core/primitive/linked_list/base_node.json | 4 ++-- schema/core/primitive/linked_list/named_node.json | 12 +++++------- .../primitive/linked_list/named_node_in_group.json | 2 +- .../core/primitive/linked_list/node_with_type.json | 2 +- 5 files changed, 15 insertions(+), 17 deletions(-) diff --git a/schema/core/primitive/linked_list.json b/schema/core/primitive/linked_list.json index 6bb93ffee..0791c5854 100644 --- a/schema/core/primitive/linked_list.json +++ b/schema/core/primitive/linked_list.json @@ -1,22 +1,22 @@ { - "schemaId": "core/primitive/graph", + "schemaId": "core/primitive/linked-list", "$schema": "http://json-schema.org/draft-04/schema#", - "title": "directed acyclic graph schema", + "title": "linked list schema", "type": "array", "items": { "type": "object", "anyOf": [ { - "$ref": "graph/base_node.json" + "$ref": "linked_list/base_node.json" }, { - "$ref": "graph/named_node.json" + "$ref": "linked_list/named_node.json" }, { - "$ref": "graph/named_node_in_group.json" + "$ref": "linked_list/named_node_in_group.json" }, { - "$ref": "graph/node_with_type.json" + "$ref": "linked_list/node_with_type.json" } ], "uniqueItems": true diff --git a/schema/core/primitive/linked_list/base_node.json b/schema/core/primitive/linked_list/base_node.json index ebaeb2034..c58258a4e 100644 --- a/schema/core/primitive/linked_list/base_node.json +++ b/schema/core/primitive/linked_list/base_node.json @@ -1,7 +1,7 @@ { - "schemaId": "core/primitive/graph/base_node", + "schemaId": "core/primitive/linked_list/base_node", "$schema": "http://json-schema.org/draft-04/schema#", - "title": "basic node schema (directed acyclic graph)", + "title": "basic node schema (linked list)", "type": "object", "allOf": [ { diff --git a/schema/core/primitive/linked_list/named_node.json b/schema/core/primitive/linked_list/named_node.json index d8cf28d65..ea501c8e5 100644 --- a/schema/core/primitive/linked_list/named_node.json +++ b/schema/core/primitive/linked_list/named_node.json @@ -1,16 +1,14 @@ { - "schemaId": "core/primitive/graph/named_node", + "schemaId": "core/primitive/linked_list/named_node", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Named node schema", "type": "object", "allOf": [ { "$ref": "base_node.json" + }, + { + "$ref": "../../../system/name.json", } - ], - "properties": { - "name": { - "type": "string" - } - } + ] } diff --git a/schema/core/primitive/linked_list/named_node_in_group.json b/schema/core/primitive/linked_list/named_node_in_group.json index 887b591a4..5226a3b43 100644 --- a/schema/core/primitive/linked_list/named_node_in_group.json +++ b/schema/core/primitive/linked_list/named_node_in_group.json @@ -1,5 +1,5 @@ { - "schemaId": "core/primitive/graph/named_node_in_group", + "schemaId": "core/primitive/linked_list/named_node_in_group", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Named node in group schema", "type": "object", diff --git a/schema/core/primitive/linked_list/node_with_type.json b/schema/core/primitive/linked_list/node_with_type.json index bd227125c..33b5ee2d9 100644 --- a/schema/core/primitive/linked_list/node_with_type.json +++ b/schema/core/primitive/linked_list/node_with_type.json @@ -1,5 +1,5 @@ { - "schemaId": "core/primitive/graph/node_with_type", + "schemaId": "core/primitive/linked_list/node_with_type", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Typed node schema", "type": "object", From 1ebe911047bf87e19a2aeda995017ca876428550 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Fri, 21 Apr 2023 15:08:32 -0700 Subject: [PATCH 030/135] chore: use categories subschema --- schema/method_units/mathematical/diff.json | 16 ++-- schema/method_units/mathematical/diff/fd.json | 24 +++-- schema/method_units/mathematical/discr.json | 16 ++-- .../method_units/mathematical/discr/mesh.json | 16 ++-- .../mathematical/discr/mesh/hybrid.json | 16 ++-- .../mathematical/discr/mesh/nstruct.json | 16 ++-- .../mathematical/discr/mesh/struct.json | 16 ++-- .../discr/mesh/struct/cartesian.json | 56 ++---------- schema/method_units/mathematical/fapprx.json | 16 ++-- .../mathematical/fapprx/basisexp.json | 24 +++-- .../mathematical/fapprx/ipol.json | 16 ++-- .../mathematical/fapprx/ipol/lin.json | 24 +++-- .../mathematical/fapprx/ipol/poly.json | 16 ++-- .../mathematical/fapprx/ipol/spline.json | 16 ++-- schema/method_units/mathematical/intgr.json | 16 ++-- .../mathematical/intgr/diffeq.json | 16 ++-- .../mathematical/intgr/diffeq/order1.json | 16 ++-- .../mathematical/intgr/diffeq/order2.json | 16 ++-- .../mathematical/intgr/numquad.json | 16 ++-- .../mathematical/intgr/numquad/analytic.json | 16 ++-- .../intgr/numquad/analytic/volume.json | 86 +++++++++--------- .../mathematical/intgr/numquad/gauss.json | 16 ++-- .../mathematical/intgr/numquad/newcot.json | 16 ++-- .../mathematical/intgr/transf.json | 24 +++-- .../mathematical/intgr/transf/fourier.json | 16 ++-- schema/method_units/mathematical/linalg.json | 18 ++-- .../mathematical/linalg/dcomp.json | 16 ++-- .../mathematical/linalg/diag.json | 24 +++-- .../mathematical/linalg/diag/davidson.json | 32 ++----- .../mathematical/linalg/lintra.json | 16 ++-- .../mathematical/linalg/matf.json | 16 ++-- schema/method_units/mathematical/opt.json | 18 ++-- .../method_units/mathematical/opt/diff.json | 16 ++-- .../mathematical/opt/diff/bracket.json | 16 ++-- .../mathematical/opt/diff/local.json | 16 ++-- .../mathematical/opt/diff/order1.json | 16 ++-- .../mathematical/opt/diff/order2.json | 16 ++-- .../mathematical/opt/diff/ordern.json | 16 ++-- .../mathematical/opt/diff/ordern/cg.json | 24 ++--- .../method_units/mathematical/opt/ndiff.json | 16 ++-- .../mathematical/opt/ndiff/direct.json | 16 ++-- .../mathematical/opt/ndiff/pop.json | 16 ++-- .../mathematical/opt/ndiff/stoch.json | 16 ++-- .../method_units/mathematical/opt/root.json | 16 ++-- .../mathematical/opt/root/bracket.json | 16 ++-- .../mathematical/opt/root/iter.json | 16 ++-- schema/method_units/physical/psp.json | 78 +++++++---------- schema/method_units/physical/pw.json | 51 ++--------- schema/method_units/physical/smearing.json | 87 ++++++------------- schema/method_units/unit_base.json | 42 ++++----- schema/method_units/unit_base_referable.json | 15 +--- 51 files changed, 578 insertions(+), 609 deletions(-) diff --git a/schema/method_units/mathematical/diff.json b/schema/method_units/mathematical/diff.json index d7596d0cb..ff4b5612b 100644 --- a/schema/method_units/mathematical/diff.json +++ b/schema/method_units/mathematical/diff.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier1": { - "enum": [ - { - "name": "Differentiation", - "slug": "diff" + "categories": { + "properties": { + "tier1": { + "enum": [ + { + "name": "Differentiation", + "slug": "diff" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/diff/fd.json b/schema/method_units/mathematical/diff/fd.json index 2eeae7106..35217c295 100644 --- a/schema/method_units/mathematical/diff/fd.json +++ b/schema/method_units/mathematical/diff/fd.json @@ -8,21 +8,17 @@ } ], "properties": { - "tier2": { - "enum": [ - { - "name": "Finite Differences", - "slug": "fd" + "categories": { + "properties": { + "tier2": { + "enum": [ + { + "name": "Finite Differences", + "slug": "fd" + } + ] } - ] - }, - "tier3": { - "enum": [ - { - "name": "None", - "slug": "none" - } - ] + } } } } diff --git a/schema/method_units/mathematical/discr.json b/schema/method_units/mathematical/discr.json index 5efb3f9ec..b422c8a4d 100644 --- a/schema/method_units/mathematical/discr.json +++ b/schema/method_units/mathematical/discr.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier1": { - "enum": [ - { - "name": "Discretization", - "slug": "discr" + "categories": { + "properties": { + "tier1": { + "enum": [ + { + "name": "Discretization", + "slug": "discr" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/discr/mesh.json b/schema/method_units/mathematical/discr/mesh.json index c4bec21bc..c06db6d74 100644 --- a/schema/method_units/mathematical/discr/mesh.json +++ b/schema/method_units/mathematical/discr/mesh.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier2": { - "enum": [ - { - "name": "Meshing", - "slug": "mesh" + "categories": { + "properties": { + "tier2": { + "enum": [ + { + "name": "Meshing", + "slug": "mesh" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/discr/mesh/hybrid.json b/schema/method_units/mathematical/discr/mesh/hybrid.json index 9b1f3c280..e6d8767d1 100644 --- a/schema/method_units/mathematical/discr/mesh/hybrid.json +++ b/schema/method_units/mathematical/discr/mesh/hybrid.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier3": { - "enum": [ - { - "name": "Hybrid Mesh", - "slug": "hybrid" + "categories": { + "properties": { + "tier3": { + "enum": [ + { + "name": "Hybrid Mesh", + "slug": "hybrid" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/discr/mesh/nstruct.json b/schema/method_units/mathematical/discr/mesh/nstruct.json index fece9a2d4..428b7efb8 100644 --- a/schema/method_units/mathematical/discr/mesh/nstruct.json +++ b/schema/method_units/mathematical/discr/mesh/nstruct.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier3": { - "enum": [ - { - "name": "Unstructured Mesh", - "slug": "nstruct" + "categories": { + "properties": { + "tier3": { + "enum": [ + { + "name": "Unstructured Mesh", + "slug": "nstruct" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/discr/mesh/struct.json b/schema/method_units/mathematical/discr/mesh/struct.json index 1c5118efb..39069c0a7 100644 --- a/schema/method_units/mathematical/discr/mesh/struct.json +++ b/schema/method_units/mathematical/discr/mesh/struct.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier3": { - "enum": [ - { - "name": "Structured Mesh", - "slug": "struct" + "categories": { + "properties": { + "tier3": { + "enum": [ + { + "name": "Structured Mesh", + "slug": "struct" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/discr/mesh/struct/cartesian.json b/schema/method_units/mathematical/discr/mesh/struct/cartesian.json index 6da350786..8b1157496 100644 --- a/schema/method_units/mathematical/discr/mesh/struct/cartesian.json +++ b/schema/method_units/mathematical/discr/mesh/struct/cartesian.json @@ -8,55 +8,15 @@ } ], "properties": { - "type": { - "enum": [ - { - "name": "Cartesian Grid", - "slug": "cartesian" - } - ] - }, - "parameters": { + "categories": { "properties": { - "numberOfDimensions": { - "description": "Dimensionality of the grid", - "$ref": "../../../../../core/reusable/parameters/int.json" - }, - "spacing.x": { - "description": "Grid spacing in x-direction", - "$ref": "../../../../../core/reusable/parameters/number.json" - }, - "spacing.y": { - "description": "Grid spacing in y-direction", - "$ref": "../../../../../core/reusable/parameters/number.json" - }, - "spacing.z": { - "description": "Grid spacing in z-direction", - "$ref": "../../../../../core/reusable/parameters/number.json" - }, - "nPoints.x": { - "description": "Number of points in x-direction", - "$ref": "../../../../../core/reusable/parameters/int.json" - }, - "nPoints.y": { - "description": "Number of points in y-direction", - "$ref": "../../../../../core/reusable/parameters/int.json" - }, - "nPoints.z": { - "description": "Number of points in z-direction", - "$ref": "../../../../../core/reusable/parameters/int.json" - }, - "offset.x": { - "description": "Origin offset in x-direction", - "$ref": "../../../../../core/reusable/parameters/number.json" - }, - "offset.y": { - "description": "Origin offset in y-direction", - "$ref": "../../../../../core/reusable/parameters/number.json" - }, - "offset.z": { - "description": "Origin offset in z-direction", - "$ref": "../../../../../core/reusable/parameters/number.json" + "type": { + "enum": [ + { + "name": "Cartesian Grid", + "slug": "cartesian" + } + ] } } } diff --git a/schema/method_units/mathematical/fapprx.json b/schema/method_units/mathematical/fapprx.json index 5aae7670f..9a8246164 100644 --- a/schema/method_units/mathematical/fapprx.json +++ b/schema/method_units/mathematical/fapprx.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier1": { - "enum": [ - { - "name": "Function Approximation", - "slug": "fapprx" + "categories": { + "properties": { + "tier1": { + "enum": [ + { + "name": "Function Approximation", + "slug": "fapprx" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/fapprx/basisexp.json b/schema/method_units/mathematical/fapprx/basisexp.json index a84fdac1a..0cdf777d4 100644 --- a/schema/method_units/mathematical/fapprx/basisexp.json +++ b/schema/method_units/mathematical/fapprx/basisexp.json @@ -8,21 +8,17 @@ } ], "properties": { - "tier2": { - "enum": [ - { - "name": "Basis Expansion", - "slug": "basisexp" + "categories": { + "properties": { + "tier2": { + "enum": [ + { + "name": "Basis Expansion", + "slug": "basisexp" + } + ] } - ] - }, - "tier3": { - "enum": [ - { - "name": "None", - "slug": "none" - } - ] + } } } } diff --git a/schema/method_units/mathematical/fapprx/ipol.json b/schema/method_units/mathematical/fapprx/ipol.json index bfdbea101..ae32c4ae4 100644 --- a/schema/method_units/mathematical/fapprx/ipol.json +++ b/schema/method_units/mathematical/fapprx/ipol.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier2": { - "enum": [ - { - "name": "Interpolation", - "slug": "ipol" + "categories": { + "properties": { + "tier2": { + "enum": [ + { + "name": "Interpolation", + "slug": "ipol" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/fapprx/ipol/lin.json b/schema/method_units/mathematical/fapprx/ipol/lin.json index cf8dccbf6..2b483925a 100644 --- a/schema/method_units/mathematical/fapprx/ipol/lin.json +++ b/schema/method_units/mathematical/fapprx/ipol/lin.json @@ -8,21 +8,17 @@ } ], "properties": { - "tier3": { - "enum": [ - { - "name": "Linear Interpolation", - "slug": "lin" + "categories": { + "properties": { + "tier3": { + "enum": [ + { + "name": "Linear Interpolation", + "slug": "lin" + } + ] } - ] - }, - "type": { - "enum": [ - { - "name": "None", - "slug": "none" - } - ] + } } } } diff --git a/schema/method_units/mathematical/fapprx/ipol/poly.json b/schema/method_units/mathematical/fapprx/ipol/poly.json index 710b15be9..408c53f72 100644 --- a/schema/method_units/mathematical/fapprx/ipol/poly.json +++ b/schema/method_units/mathematical/fapprx/ipol/poly.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier3": { - "enum": [ - { - "name": "Polynomial Interpolation", - "slug": "poly" + "categories": { + "properties": { + "tier3": { + "enum": [ + { + "name": "Polynomial Interpolation", + "slug": "poly" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/fapprx/ipol/spline.json b/schema/method_units/mathematical/fapprx/ipol/spline.json index ccab133d2..a9fc3e128 100644 --- a/schema/method_units/mathematical/fapprx/ipol/spline.json +++ b/schema/method_units/mathematical/fapprx/ipol/spline.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier3": { - "enum": [ - { - "name": "Spline Interpolation", - "slug": "spline" + "categories": { + "properties": { + "tier3": { + "enum": [ + { + "name": "Spline Interpolation", + "slug": "spline" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/intgr.json b/schema/method_units/mathematical/intgr.json index 1ca1a079e..b2aeb9323 100644 --- a/schema/method_units/mathematical/intgr.json +++ b/schema/method_units/mathematical/intgr.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier1": { - "enum": [ - { - "name": "Integration", - "slug": "intgr" + "categories": { + "properties": { + "tier1": { + "enum": [ + { + "name": "Integration", + "slug": "intgr" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/intgr/diffeq.json b/schema/method_units/mathematical/intgr/diffeq.json index 4ad706bda..44205f348 100644 --- a/schema/method_units/mathematical/intgr/diffeq.json +++ b/schema/method_units/mathematical/intgr/diffeq.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier2": { - "enum": [ - { - "name": "Numerical Integration of Differential Equations", - "slug": "diffeq" + "categories": { + "properties": { + "tier2": { + "enum": [ + { + "name": "Numerical Integration of Differential Equations", + "slug": "diffeq" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/intgr/diffeq/order1.json b/schema/method_units/mathematical/intgr/diffeq/order1.json index 784dbee00..0dc67741a 100644 --- a/schema/method_units/mathematical/intgr/diffeq/order1.json +++ b/schema/method_units/mathematical/intgr/diffeq/order1.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier3": { - "enum": [ - { - "name": "First Order Integrator", - "slug": "order1" + "categories": { + "properties": { + "tier3": { + "enum": [ + { + "name": "First Order Integrator", + "slug": "order1" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/intgr/diffeq/order2.json b/schema/method_units/mathematical/intgr/diffeq/order2.json index 91497689b..3b67d8d77 100644 --- a/schema/method_units/mathematical/intgr/diffeq/order2.json +++ b/schema/method_units/mathematical/intgr/diffeq/order2.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier3": { - "enum": [ - { - "name": "Second Order Integrator", - "slug": "order2" + "categories": { + "properties": { + "tier3": { + "enum": [ + { + "name": "Second Order Integrator", + "slug": "order2" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/intgr/numquad.json b/schema/method_units/mathematical/intgr/numquad.json index 9250f0b86..944ea2185 100644 --- a/schema/method_units/mathematical/intgr/numquad.json +++ b/schema/method_units/mathematical/intgr/numquad.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier2": { - "enum": [ - { - "name": "Numerical Quadrature", - "slug": "numquad" + "categories": { + "properties": { + "tier2": { + "enum": [ + { + "name": "Numerical Quadrature", + "slug": "numquad" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/intgr/numquad/analytic.json b/schema/method_units/mathematical/intgr/numquad/analytic.json index e96de268c..8b3a48fca 100644 --- a/schema/method_units/mathematical/intgr/numquad/analytic.json +++ b/schema/method_units/mathematical/intgr/numquad/analytic.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier3": { - "enum": [ - { - "name": "Analytic Integral", - "slug": "analytic" + "categories": { + "properties": { + "tier3": { + "enum": [ + { + "name": "Analytic Integral", + "slug": "analytic" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/intgr/numquad/analytic/volume.json b/schema/method_units/mathematical/intgr/numquad/analytic/volume.json index efb69118e..96b29bbc1 100644 --- a/schema/method_units/mathematical/intgr/numquad/analytic/volume.json +++ b/schema/method_units/mathematical/intgr/numquad/analytic/volume.json @@ -8,49 +8,53 @@ } ], "properties": { - "type": { - "enum": [ - { - "name": "Volume Integral", - "slug": "volume" - } - ] - }, - "subtype": { - "enum": [ - { - "name": "Sphere", - "slug": "sphere" - }, - { - "name": "Cube", - "slug": "cube" - }, - { - "name": "Rectangular Prism", - "slug": "rect-prism" - }, - { - "name": "Triangular Prism", - "slug": "tri-prism" - }, - { - "name": "Cylinder", - "slug": "cylinder" - }, - { - "name": "Cone", - "slug": "cone" - }, - { - "name": "Tetrahedron", - "slug": "tetrahedron" + "categories": { + "properties": { + "type": { + "enum": [ + { + "name": "Volume Integral", + "slug": "volume" + } + ] }, - { - "name": "Square Pyramid", - "slug": "sq-pyr" + "subtype": { + "enum": [ + { + "name": "Sphere", + "slug": "sphere" + }, + { + "name": "Cube", + "slug": "cube" + }, + { + "name": "Rectangular Prism", + "slug": "rect-prism" + }, + { + "name": "Triangular Prism", + "slug": "tri-prism" + }, + { + "name": "Cylinder", + "slug": "cylinder" + }, + { + "name": "Cone", + "slug": "cone" + }, + { + "name": "Tetrahedron", + "slug": "tetrahedron" + }, + { + "name": "Square Pyramid", + "slug": "sq-pyr" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/intgr/numquad/gauss.json b/schema/method_units/mathematical/intgr/numquad/gauss.json index 6879b085d..181a5f4fd 100644 --- a/schema/method_units/mathematical/intgr/numquad/gauss.json +++ b/schema/method_units/mathematical/intgr/numquad/gauss.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier3": { - "enum": [ - { - "name": "Gaussian Quadrature", - "slug": "gauss" + "categories": { + "properties": { + "tier3": { + "enum": [ + { + "name": "Gaussian Quadrature", + "slug": "gauss" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/intgr/numquad/newcot.json b/schema/method_units/mathematical/intgr/numquad/newcot.json index ec22556dd..dcc7763df 100644 --- a/schema/method_units/mathematical/intgr/numquad/newcot.json +++ b/schema/method_units/mathematical/intgr/numquad/newcot.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier3": { - "enum": [ - { - "name": "Newton-Cotes Quadrature", - "slug": "newcot" + "categories": { + "properties": { + "tier3": { + "enum": [ + { + "name": "Newton-Cotes Quadrature", + "slug": "newcot" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/intgr/transf.json b/schema/method_units/mathematical/intgr/transf.json index f81d55430..a4f7f33a4 100644 --- a/schema/method_units/mathematical/intgr/transf.json +++ b/schema/method_units/mathematical/intgr/transf.json @@ -8,21 +8,17 @@ } ], "properties": { - "tier2": { - "enum": [ - { - "name": "Integral Transformation", - "slug": "transf" + "categories": { + "properties": { + "tier2": { + "enum": [ + { + "name": "Integral Transformation", + "slug": "transf" + } + ] } - ] - }, - "tier3": { - "enum": [ - { - "name": "None", - "slug": "none" - } - ] + } } } } diff --git a/schema/method_units/mathematical/intgr/transf/fourier.json b/schema/method_units/mathematical/intgr/transf/fourier.json index 53e7596a4..ada2b8d1c 100644 --- a/schema/method_units/mathematical/intgr/transf/fourier.json +++ b/schema/method_units/mathematical/intgr/transf/fourier.json @@ -8,13 +8,17 @@ } ], "properties": { - "type": { - "enum": [ - { - "name": "Fourier Transformation", - "slug": "fourier-transf" + "categories": { + "properties": { + "type": { + "enum": [ + { + "name": "Fourier Transformation", + "slug": "fourier-transf" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/linalg.json b/schema/method_units/mathematical/linalg.json index fe90565fa..d9b9d9f66 100644 --- a/schema/method_units/mathematical/linalg.json +++ b/schema/method_units/mathematical/linalg.json @@ -4,17 +4,21 @@ "description": "Linear Algebra methods", "allOf": [ { - "$ref": "../unit_base_mathematical.json" + "$ref": "../unit_base.json" } ], "properties": { - "tier1": { - "enum": [ - { - "name": "Linear Algebra", - "slug": "linalg" + "categories": { + "properties": { + "tier1": { + "enum": [ + { + "name": "Linear Algebra", + "slug": "linalg" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/linalg/dcomp.json b/schema/method_units/mathematical/linalg/dcomp.json index 1b422a992..402502c27 100644 --- a/schema/method_units/mathematical/linalg/dcomp.json +++ b/schema/method_units/mathematical/linalg/dcomp.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier2": { - "enum": [ - { - "name": "Decomposition", - "slug": "dcomp" + "categories": { + "properties": { + "tier2": { + "enum": [ + { + "name": "Decomposition", + "slug": "dcomp" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/linalg/diag.json b/schema/method_units/mathematical/linalg/diag.json index f84bf739a..84524f170 100644 --- a/schema/method_units/mathematical/linalg/diag.json +++ b/schema/method_units/mathematical/linalg/diag.json @@ -8,21 +8,17 @@ } ], "properties": { - "tier2": { - "enum": [ - { - "name": "Diagonalization", - "slug": "diag" + "categories": { + "properties": { + "tier2": { + "enum": [ + { + "name": "Diagonalization", + "slug": "diag" + } + ] } - ] - }, - "tier3": { - "enum": [ - { - "name": "None", - "slug": "none" - } - ] + } } } } diff --git a/schema/method_units/mathematical/linalg/diag/davidson.json b/schema/method_units/mathematical/linalg/diag/davidson.json index 17d7bec5c..adb29ce19 100644 --- a/schema/method_units/mathematical/linalg/diag/davidson.json +++ b/schema/method_units/mathematical/linalg/diag/davidson.json @@ -8,31 +8,15 @@ } ], "properties": { - "type": { - "enum": [ - { - "name": "Davidson diagonalization", - "slug": "davidson" - } - ] - }, - "parameters": { + "categories": { "properties": { - "numberOfEigenvalues": { - "description": "Number of eigenvalues to solve", - "$ref": "../../../../core/reusable/parameters/int.json" - }, - "numberOfGuessVectors": { - "description": "Number of initial guess vectors", - "$ref": "../../../../core/reusable/parameters/int.json" - }, - "maximumNumberOfIterations": { - "description": "Maximum number of iterations of the Davidson procedure", - "$ref": "../../../../core/reusable/parameters/int.json" - }, - "convergenceThreshold": { - "description": "Convergence criterion of the Davidson procedure", - "$ref": "../../../../core/reusable/parameters/number.json" + "type": { + "enum": [ + { + "name": "Davidson diagonalization", + "slug": "davidson" + } + ] } } } diff --git a/schema/method_units/mathematical/linalg/lintra.json b/schema/method_units/mathematical/linalg/lintra.json index b14692100..378f16d06 100644 --- a/schema/method_units/mathematical/linalg/lintra.json +++ b/schema/method_units/mathematical/linalg/lintra.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier2": { - "enum": [ - { - "name": "Linear Transformation", - "slug": "lintra" + "categories": { + "properties": { + "tier2": { + "enum": [ + { + "name": "Linear Transformation", + "slug": "lintra" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/linalg/matf.json b/schema/method_units/mathematical/linalg/matf.json index 48ba4c12e..5435fa251 100644 --- a/schema/method_units/mathematical/linalg/matf.json +++ b/schema/method_units/mathematical/linalg/matf.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier2": { - "enum": [ - { - "name": "Matrix Function", - "slug": "matf" + "categories": { + "properties": { + "tier2": { + "enum": [ + { + "name": "Matrix Function", + "slug": "matf" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/opt.json b/schema/method_units/mathematical/opt.json index 4a55f294d..c62014a22 100644 --- a/schema/method_units/mathematical/opt.json +++ b/schema/method_units/mathematical/opt.json @@ -4,17 +4,21 @@ "description": "Integration methods", "allOf": [ { - "$ref": "../unit_base_mathematical.json" + "$ref": "../unit_base.json" } ], "properties": { - "tier1": { - "enum": [ - { - "name": "Optimization", - "slug": "opt" + "categories": { + "properties": { + "tier1": { + "enum": [ + { + "name": "Optimization", + "slug": "opt" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/opt/diff.json b/schema/method_units/mathematical/opt/diff.json index b17b08095..44d83a92d 100644 --- a/schema/method_units/mathematical/opt/diff.json +++ b/schema/method_units/mathematical/opt/diff.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier2": { - "enum": [ - { - "name": "Differentiable Functions", - "slug": "diff" + "categories": { + "properties": { + "tier2": { + "enum": [ + { + "name": "Differentiable Functions", + "slug": "diff" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/opt/diff/bracket.json b/schema/method_units/mathematical/opt/diff/bracket.json index 1e1494110..7d86b7f7d 100644 --- a/schema/method_units/mathematical/opt/diff/bracket.json +++ b/schema/method_units/mathematical/opt/diff/bracket.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier3": { - "enum": [ - { - "name": "Bracketing Algorithm", - "slug": "bracket" + "categories": { + "properties": { + "tier3": { + "enum": [ + { + "name": "Bracketing Algorithm", + "slug": "bracket" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/opt/diff/local.json b/schema/method_units/mathematical/opt/diff/local.json index 22501de68..513099a02 100644 --- a/schema/method_units/mathematical/opt/diff/local.json +++ b/schema/method_units/mathematical/opt/diff/local.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier3": { - "enum": [ - { - "name": "Local Descent", - "slug": "local" + "categories": { + "properties": { + "tier3": { + "enum": [ + { + "name": "Local Descent", + "slug": "local" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/opt/diff/order1.json b/schema/method_units/mathematical/opt/diff/order1.json index d1cd7ea0a..a51147bda 100644 --- a/schema/method_units/mathematical/opt/diff/order1.json +++ b/schema/method_units/mathematical/opt/diff/order1.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier3": { - "enum": [ - { - "name": "First Order Algorithm", - "slug": "order1" + "categories": { + "properties": { + "tier3": { + "enum": [ + { + "name": "First Order Algorithm", + "slug": "order1" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/opt/diff/order2.json b/schema/method_units/mathematical/opt/diff/order2.json index e1cfec407..f4c72d09c 100644 --- a/schema/method_units/mathematical/opt/diff/order2.json +++ b/schema/method_units/mathematical/opt/diff/order2.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier3": { - "enum": [ - { - "name": "Second Order Algorithm", - "slug": "order2" + "categories": { + "properties": { + "tier3": { + "enum": [ + { + "name": "Second Order Algorithm", + "slug": "order2" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/opt/diff/ordern.json b/schema/method_units/mathematical/opt/diff/ordern.json index a4f3e03f6..014529c63 100644 --- a/schema/method_units/mathematical/opt/diff/ordern.json +++ b/schema/method_units/mathematical/opt/diff/ordern.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier3": { - "enum": [ - { - "name": "Mixed/Higher Order Algorithm", - "slug": "ordern" + "categories": { + "properties": { + "tier3": { + "enum": [ + { + "name": "Mixed/Higher Order Algorithm", + "slug": "ordern" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/opt/diff/ordern/cg.json b/schema/method_units/mathematical/opt/diff/ordern/cg.json index 84702bcc6..b7b3e5670 100644 --- a/schema/method_units/mathematical/opt/diff/ordern/cg.json +++ b/schema/method_units/mathematical/opt/diff/ordern/cg.json @@ -8,23 +8,15 @@ } ], "properties": { - "type": { - "enum": [ - { - "name": "Conjugate Gradient", - "slug": "cg" - } - ] - }, - "parameters": { + "categories": { "properties": { - "maximumNumberOfIterations": { - "description": "Maximum number of iterations", - "$ref": "../../../../../core/reusable/parameters/int.json" - }, - "convergenceThreshold": { - "description": "Convergence criterion", - "$ref": "../../../../../core/reusable/parameters/number.json" + "type": { + "enum": [ + { + "name": "Conjugate Gradient", + "slug": "cg" + } + ] } } } diff --git a/schema/method_units/mathematical/opt/ndiff.json b/schema/method_units/mathematical/opt/ndiff.json index 36ece9702..93674f180 100644 --- a/schema/method_units/mathematical/opt/ndiff.json +++ b/schema/method_units/mathematical/opt/ndiff.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier2": { - "enum": [ - { - "name": "Non-differentiable Functions", - "slug": "ndiff" + "categories": { + "properties": { + "tier2": { + "enum": [ + { + "name": "Non-differentiable Functions", + "slug": "ndiff" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/opt/ndiff/direct.json b/schema/method_units/mathematical/opt/ndiff/direct.json index 7d1db1173..76074ddc8 100644 --- a/schema/method_units/mathematical/opt/ndiff/direct.json +++ b/schema/method_units/mathematical/opt/ndiff/direct.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier3": { - "enum": [ - { - "name": "Direct Algorithm", - "slug": "direct" + "categories": { + "properties": { + "tier3": { + "enum": [ + { + "name": "Direct Algorithm", + "slug": "direct" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/opt/ndiff/pop.json b/schema/method_units/mathematical/opt/ndiff/pop.json index 5f0fff56b..0df843f5b 100644 --- a/schema/method_units/mathematical/opt/ndiff/pop.json +++ b/schema/method_units/mathematical/opt/ndiff/pop.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier3": { - "enum": [ - { - "name": "Population Algorithm", - "slug": "pop" + "categories": { + "properties": { + "tier3": { + "enum": [ + { + "name": "Population Algorithm", + "slug": "pop" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/opt/ndiff/stoch.json b/schema/method_units/mathematical/opt/ndiff/stoch.json index 30b957b46..9febcfa34 100644 --- a/schema/method_units/mathematical/opt/ndiff/stoch.json +++ b/schema/method_units/mathematical/opt/ndiff/stoch.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier3": { - "enum": [ - { - "name": "Stochastic Algorithm", - "slug": "stoch" + "categories": { + "properties": { + "tier3": { + "enum": [ + { + "name": "Stochastic Algorithm", + "slug": "stoch" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/opt/root.json b/schema/method_units/mathematical/opt/root.json index 805e1f24a..e8d339d58 100644 --- a/schema/method_units/mathematical/opt/root.json +++ b/schema/method_units/mathematical/opt/root.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier2": { - "enum": [ - { - "name": "Root Finding", - "slug": "root" + "categories": { + "properties": { + "tier2": { + "enum": [ + { + "name": "Root Finding", + "slug": "root" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/opt/root/bracket.json b/schema/method_units/mathematical/opt/root/bracket.json index 1d6d56fd0..4afca0bd8 100644 --- a/schema/method_units/mathematical/opt/root/bracket.json +++ b/schema/method_units/mathematical/opt/root/bracket.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier3": { - "enum": [ - { - "name": "Bracketing Algorithm", - "slug": "bracket" + "categories": { + "properties": { + "tier3": { + "enum": [ + { + "name": "Bracketing Algorithm", + "slug": "bracket" + } + ] } - ] + } } } } diff --git a/schema/method_units/mathematical/opt/root/iter.json b/schema/method_units/mathematical/opt/root/iter.json index d9e177402..8422869c5 100644 --- a/schema/method_units/mathematical/opt/root/iter.json +++ b/schema/method_units/mathematical/opt/root/iter.json @@ -8,13 +8,17 @@ } ], "properties": { - "tier3": { - "enum": [ - { - "name": "Iterative", - "slug": "iter" + "categories": { + "properties": { + "tier3": { + "enum": [ + { + "name": "Iterative", + "slug": "iter" + } + ] } - ] + } } } } diff --git a/schema/method_units/physical/psp.json b/schema/method_units/physical/psp.json index b1eaecb8f..667ec3107 100644 --- a/schema/method_units/physical/psp.json +++ b/schema/method_units/physical/psp.json @@ -8,57 +8,37 @@ } ], "properties": { - "mathematicalMethodsCategoryPaths": { - "type": "array", - "items": { - "anyOf": [ - { - "enum": [ - "linalg/lintra" - ] - } - ] - } - }, - "modelCategoryPaths": { - "type": "array", - "items": { - "anyOf": [ - { - "enum": [ - "pb/qm/*" - ] - } - ] - } - }, - "type": { - "enum": [ - { - "name": "Pseudopotential Approximation", - "slug": "psp" - } - ] - }, - "subtype": { - "enum": [ - { - "name": "Ultra-soft", - "slug": "us" - }, - { - "name": "Norm-conserving", - "slug": "nc" - }, - { - "name": "Coulomb potential", - "slug": "coulomb" + "categories": { + "properties": { + "type": { + "enum": [ + { + "name": "Pseudopotential Approximation", + "slug": "psp" + } + ] }, - { - "name": "Projector-augmented wave set", - "slug": "paw" + "subtype": { + "enum": [ + { + "name": "Ultra-soft", + "slug": "us" + }, + { + "name": "Norm-conserving", + "slug": "nc" + }, + { + "name": "Coulomb potential", + "slug": "coulomb" + }, + { + "name": "Projector-augmented wave set", + "slug": "paw" + } + ] } - ] + } }, "data": { "type": "object", diff --git a/schema/method_units/physical/pw.json b/schema/method_units/physical/pw.json index 6b6ff5a6b..568c79f21 100644 --- a/schema/method_units/physical/pw.json +++ b/schema/method_units/physical/pw.json @@ -4,52 +4,19 @@ "description": "Approximating the electronic wave function with a plane wave basis", "allOf": [ { - "$ref": "../unit_base_physical.json" + "$ref": "../unit_base.json" } ], "properties": { - "mathematicalMethodsCategoryPaths": { - "type": "array", - "items": { - "anyOf": [ - { - "enum": [ - "fapprx/basisexp" - ] - } - ] - } - }, - "modelCategoryPaths": { - "type": "array", - "items": { - "anyOf": [ - { - "enum": [ - "pb/qm/*" - ] - } - ] - } - }, - "type": { - "enum": [ - { - "name": "Plane Wave Expansion", - "slug": "pw" - } - ] - }, - "parameters": { - "type": "object", + "categories": { "properties": { - "cutoffs.wavefunction": { - "description": "Kinetic energy cutoff (wavefunction)", - "$ref": "../../core/reusable/parameters/number.json" - }, - "cutoffs.density": { - "description": "Kinetic energy cutoff (density)", - "$ref": "../../core/reusable/parameters/number.json" + "type": { + "enum": [ + { + "name": "Plane Wave Expansion", + "slug": "pw" + } + ] } } } diff --git a/schema/method_units/physical/smearing.json b/schema/method_units/physical/smearing.json index a9403a324..d0caebcd2 100644 --- a/schema/method_units/physical/smearing.json +++ b/schema/method_units/physical/smearing.json @@ -9,68 +9,35 @@ } ], "properties": { - "mathematicalMethodsCategoryPaths": { - "type": "array", - "items": { - "anyOf": [ - { - "enum": [ - "none" - ] - } - ] - } - }, - "modelCategoryPaths": { - "type": "array", - "items": { - "anyOf": [ - { - "enum": [ - "pb/qm/*" - ] - } - ] - } - }, - "type": { - "enum": [ - { - "name": "Occupation number smearing", - "slug": "smearing" - } - ] - }, - "subtype": { - "enum": [ - { - "name": "Gaussian smearing", - "slug": "gaussian" - }, - { - "name": "Fermi-Dirac smearing", - "slug": "fermi-dirac" - }, - { - "name": "Marzari-Vanderbilt smearing", - "slug": "marzari-vanderbilt" - }, - { - "name": "Methfessel-Paxton smearing", - "slug": "methfessel-paxton" - } - ] - }, - "parameters": { - "type": "object", + "categories": { "properties": { - "smearingWidth": { - "description": "Smearing parameter", - "$ref": "../../core/reusable/parameters/number.json" + "type": { + "enum": [ + { + "name": "Occupation number smearing", + "slug": "smearing" + } + ] }, - "MethfesselPaxton.order": { - "description": "Order of Hermite polynomial", - "$ref": "../../core/reusable/parameters/int.json" + "subtype": { + "enum": [ + { + "name": "Gaussian smearing", + "slug": "gaussian" + }, + { + "name": "Fermi-Dirac smearing", + "slug": "fermi-dirac" + }, + { + "name": "Marzari-Vanderbilt smearing", + "slug": "marzari-vanderbilt" + }, + { + "name": "Methfessel-Paxton smearing", + "slug": "methfessel-paxton" + } + ] } } } diff --git a/schema/method_units/unit_base.json b/schema/method_units/unit_base.json index de1c98f1b..8a521d003 100644 --- a/schema/method_units/unit_base.json +++ b/schema/method_units/unit_base.json @@ -2,37 +2,33 @@ "schemaId": "method_units/unit_base", "$schema": "http://json-schema.org/draft-04/schema#", "title": "unit method schema (base)", + "allOf": [ + { + "$ref": "../system/name.json" + }, + { + "$ref": "../system/tags.json" + } + ], "properties": { - "type": { - "description": "General type of the method", - "$ref": "../core/primitive/slugified_entry_or_slug.json" + "categories": { + "description": "Method categories", + "$ref": "../core/reusable/categories.json" }, - "subtype": { - "description": "General subtype of the method (if applicable)", - "$ref": "../core/primitive/slugified_entry_or_slug.json" + "path": { + "description": "URL-like method path, e.g. physical/pw", + "$ref": "../core/reusable/category_path.json" }, "parameters": { - "description": "Keyworded collection of method parameters (numerically relevant)", - "type": "object" - }, - "precision": { - "description": "Object showing the actual possible precision based on theory and implementation", + "description": "Instructive parameters defining the method", "type": "object" }, "data": { "description": "Additional numerically relevant data specific to method, eg. array of pseudopotentials", "type": "object" - }, - "metadata": { - "description": "Further specification and description of the method (numerically not relevant)", - "type": "object" - }, - "tags": { - "description": "Pre-defined or user-defined tags", - "type": "array", - "items": { - "type": "string" - } } - } + }, + "required": [ + "categories" + ] } diff --git a/schema/method_units/unit_base_referable.json b/schema/method_units/unit_base_referable.json index b57949514..46eda072a 100644 --- a/schema/method_units/unit_base_referable.json +++ b/schema/method_units/unit_base_referable.json @@ -1,23 +1,14 @@ { "schemaId": "method_units/unit_base_referable", "$schema": "http://json-schema.org/draft-04/schema#", - "title": "mathematical unit method schema (base)", - "description": "Used for database storage", + "title": "referable unit method schema (base)", + "description": "Referable unit method used for database storage", "allOf": [ { "$ref": "unit_base.json" }, { - "$ref": "../core/primitive/graph/base_node.json#/definitions/flowchart-id" + "$ref": "../core/primitive/linked_list/base_node.json#/definitions/flowchart-id" } - ], - "properties": { - "methodPath": { - "description": "Method categorization path containing tiers and type/subtype", - "$ref": "../core/primitive/path.json" - } - }, - "required": [ - "methodPath" ] } From 812926b1b8f7fb93b8d619a5234b7a9096c87e65 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Fri, 21 Apr 2023 15:09:14 -0700 Subject: [PATCH 031/135] chore: use system schemas for tags and name --- schema/model.json | 14 ++++++++------ 1 file changed, 8 insertions(+), 6 deletions(-) diff --git a/schema/model.json b/schema/model.json index fd2f2311c..56ca7ccad 100644 --- a/schema/model.json +++ b/schema/model.json @@ -2,10 +2,15 @@ "schemaId": "model", "$schema": "http://json-schema.org/draft-04/schema#", "title": "model schema (base)", - "properties": { - "name": { - "type": "string" + "allOf": [ + { + "$ref": "system/name.json" }, + { + "$ref": "system/tags.json" + } + ], + "properties": { "path": { "$ref": "core/reusable/category_path.json" }, @@ -22,9 +27,6 @@ }, "reference": { "$ref": "core/reference/literature.json" - }, - "tags": { - "$ref": "core/primitive/array_of_strings.json" } }, "required": [ From 9e2738022f9e76cd996fd3b3f968ea6984c2ad71 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Fri, 21 Apr 2023 15:10:50 -0700 Subject: [PATCH 032/135] chore: adjust method for container structure --- schema/method.json | 34 +++++++++++++++++----------------- 1 file changed, 17 insertions(+), 17 deletions(-) diff --git a/schema/method.json b/schema/method.json index 82a023234..ed13ac465 100644 --- a/schema/method.json +++ b/schema/method.json @@ -1,27 +1,27 @@ { "schemaId": "method", "$schema": "http://json-schema.org/draft-04/schema#", - "title": "method schema (base)", - "properties": { - "type": { - "description": "general type of this method, eg. `pseudopotential`", - "type": "string" - }, - "subtype": { - "description": "general subtype of this method, eg. `ultra-soft`", - "type": "string" + "title": "method schema (container of unit methods)", + "allOf": [ + { + "$ref": "system/name.json" }, - "precision": { - "description": "Object showing the actual possible precision based on theory and implementation", - "type": "object" + { + "$ref": "system/tags.json" + } + ], + "properties": { + "path": { + "$ref": "core/reusable/category_path.json" }, - "data": { - "description": "additional data specific to method, eg. array of pseudopotentials", - "type": "object" + "units": { + "type": "array", + "items": { + "$ref": "method_units/unit_base_referable.json" + } } }, "required": [ - "type", - "subtype" + "units" ] } From fc0e4b6de1dee02142c5cf76014d733f5a8209df Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Mon, 24 Apr 2023 09:18:55 -0700 Subject: [PATCH 033/135] chore: move enums to enum_options --- schema/method_units/physical/psp.json | 52 ------------------- .../physical/qm/wf/enum_options.json | 30 +++++++++++ .../physical/qm/wf/enum_options.yml | 18 +++++++ schema/method_units/physical/qm/wf/psp.json | 30 +++++++++++ .../method_units/physical/{ => qm/wf}/pw.json | 11 ++-- 5 files changed, 81 insertions(+), 60 deletions(-) delete mode 100644 schema/method_units/physical/psp.json create mode 100644 schema/method_units/physical/qm/wf/enum_options.json create mode 100644 schema/method_units/physical/qm/wf/enum_options.yml create mode 100644 schema/method_units/physical/qm/wf/psp.json rename schema/method_units/physical/{ => qm/wf}/pw.json (53%) diff --git a/schema/method_units/physical/psp.json b/schema/method_units/physical/psp.json deleted file mode 100644 index 667ec3107..000000000 --- a/schema/method_units/physical/psp.json +++ /dev/null @@ -1,52 +0,0 @@ -{ - "schemaId": "method_units/physical/psp", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Core-valence separation by means of pseudopotentials (effective potential)", - "allOf": [ - { - "$ref": "../unit_base.json" - } - ], - "properties": { - "categories": { - "properties": { - "type": { - "enum": [ - { - "name": "Pseudopotential Approximation", - "slug": "psp" - } - ] - }, - "subtype": { - "enum": [ - { - "name": "Ultra-soft", - "slug": "us" - }, - { - "name": "Norm-conserving", - "slug": "nc" - }, - { - "name": "Coulomb potential", - "slug": "coulomb" - }, - { - "name": "Projector-augmented wave set", - "slug": "paw" - } - ] - } - } - }, - "data": { - "type": "object", - "properties": { - "pseudoSet": { - "description": "placeholder for schema for set of pseudopotentials" - } - } - } - } -} diff --git a/schema/method_units/physical/qm/wf/enum_options.json b/schema/method_units/physical/qm/wf/enum_options.json new file mode 100644 index 000000000..be32fed00 --- /dev/null +++ b/schema/method_units/physical/qm/wf/enum_options.json @@ -0,0 +1,30 @@ +{ + "planewave": { + "enum": [ + "pw" + ] + }, + "atomicOrbital": { + "enum": [ + "ao" + ] + }, + "wavelet": { + "enum": [ + "wvl" + ] + }, + "pseudization": { + "enum": [ + "psp" + ] + }, + "pseudoSubtypes": { + "enum": [ + "us", + "nc", + "paw", + "coulomb" + ] + } +} diff --git a/schema/method_units/physical/qm/wf/enum_options.yml b/schema/method_units/physical/qm/wf/enum_options.yml new file mode 100644 index 000000000..bc111b789 --- /dev/null +++ b/schema/method_units/physical/qm/wf/enum_options.yml @@ -0,0 +1,18 @@ +# Wave function types +planewave: !enum + - pw # plane waves +atomicOrbital: !enum + - ao # atomic orbital basis +wavelet: !enum + - wvl # wavelet series +# +# Wave function approximations +pseudization: !enum + - psp # Pseudopotential Approximation +# +# Pseudopotential +pseudoSubtypes: !enum + - us # ultra-soft + - nc # norm-conserving + - paw # projector augmented wave + - coulomb # Coulomb potential diff --git a/schema/method_units/physical/qm/wf/psp.json b/schema/method_units/physical/qm/wf/psp.json new file mode 100644 index 000000000..c262c4ebd --- /dev/null +++ b/schema/method_units/physical/qm/wf/psp.json @@ -0,0 +1,30 @@ +{ + "schemaId": "method_units/physical/qm/wf/psp", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Core-valence separation by means of pseudopotentials (effective potential)", + "allOf": [ + { + "$ref": "../../../unit_base.json" + } + ], + "properties": { + "categories": { + "properties": { + "type": { + "$ref": "./enum_options.json#/pseudization" + }, + "subtype": { + "$ref": "./enum_options.json#/pseudoSubtypes" + } + } + }, + "data": { + "type": "object", + "properties": { + "pseudoSet": { + "description": "placeholder for schema for set of pseudopotentials" + } + } + } + } +} diff --git a/schema/method_units/physical/pw.json b/schema/method_units/physical/qm/wf/pw.json similarity index 53% rename from schema/method_units/physical/pw.json rename to schema/method_units/physical/qm/wf/pw.json index 568c79f21..0d2348aec 100644 --- a/schema/method_units/physical/pw.json +++ b/schema/method_units/physical/qm/wf/pw.json @@ -1,22 +1,17 @@ { - "schemaId": "method_units/physical/pw", + "schemaId": "method_units/physical/qm/wf/pw", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Approximating the electronic wave function with a plane wave basis", "allOf": [ { - "$ref": "../unit_base.json" + "$ref": "../../../unit_base.json" } ], "properties": { "categories": { "properties": { "type": { - "enum": [ - { - "name": "Plane Wave Expansion", - "slug": "pw" - } - ] + "$ref": "./enum_options.json#/planewave" } } } From e6afa449bff60c23a74b79d6837ac50f874d4a64 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Mon, 24 Apr 2023 11:56:19 -0700 Subject: [PATCH 034/135] chore: add qm and wf tiers --- schema/method_units/physical/qm.json | 22 ++++++++++++++++++++++ schema/method_units/physical/qm/wf.json | 22 ++++++++++++++++++++++ 2 files changed, 44 insertions(+) create mode 100644 schema/method_units/physical/qm.json create mode 100644 schema/method_units/physical/qm/wf.json diff --git a/schema/method_units/physical/qm.json b/schema/method_units/physical/qm.json new file mode 100644 index 000000000..0e9a92b37 --- /dev/null +++ b/schema/method_units/physical/qm.json @@ -0,0 +1,22 @@ +{ + "schemaId": "method_units/physical/qm", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Quantum-Mechanical methods", + "allOf": [ + { + "$ref": "../unit_base.json" + } + ], + "properties": { + "categories": { + "properties": { + "tier1": { + "description": "quantum-mechanical", + "enum": [ + "qm" + ] + } + } + } + } +} diff --git a/schema/method_units/physical/qm/wf.json b/schema/method_units/physical/qm/wf.json new file mode 100644 index 000000000..164a2bbdf --- /dev/null +++ b/schema/method_units/physical/qm/wf.json @@ -0,0 +1,22 @@ +{ + "schemaId": "method_units/mathematical/qm/wf", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Methods related to wave functions", + "allOf": [ + { + "$ref": "../qm.json" + } + ], + "properties": { + "categories": { + "properties": { + "tier2": { + "description": "wave functions", + "enum": [ + "wf" + ] + } + } + } + } +} From 50817c6b079197debc38671e6a7280d57127d246 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Mon, 24 Apr 2023 11:56:53 -0700 Subject: [PATCH 035/135] chore: move smearing to wf tier --- .../physical/qm/wf/enum_options.json | 8 ++++ .../physical/qm/wf/enum_options.yml | 7 +++ .../method_units/physical/qm/wf/smearing.json | 26 +++++++++++ schema/method_units/physical/smearing.json | 45 ------------------- 4 files changed, 41 insertions(+), 45 deletions(-) create mode 100644 schema/method_units/physical/qm/wf/smearing.json delete mode 100644 schema/method_units/physical/smearing.json diff --git a/schema/method_units/physical/qm/wf/enum_options.json b/schema/method_units/physical/qm/wf/enum_options.json index be32fed00..73cee8198 100644 --- a/schema/method_units/physical/qm/wf/enum_options.json +++ b/schema/method_units/physical/qm/wf/enum_options.json @@ -26,5 +26,13 @@ "paw", "coulomb" ] + }, + "smearingSubtypes": { + "enum": [ + "gaussian", + "marzari-vanderbilt", + "methfessel-paxton", + "fermi-dirac" + ] } } diff --git a/schema/method_units/physical/qm/wf/enum_options.yml b/schema/method_units/physical/qm/wf/enum_options.yml index bc111b789..4e5b5e7bb 100644 --- a/schema/method_units/physical/qm/wf/enum_options.yml +++ b/schema/method_units/physical/qm/wf/enum_options.yml @@ -16,3 +16,10 @@ pseudoSubtypes: !enum - nc # norm-conserving - paw # projector augmented wave - coulomb # Coulomb potential +# +# Occupation number smearing +smearingSubtypes: !enum + - gaussian + - marzari-vanderbilt + - methfessel-paxton + - fermi-dirac diff --git a/schema/method_units/physical/qm/wf/smearing.json b/schema/method_units/physical/qm/wf/smearing.json new file mode 100644 index 000000000..09d72fa07 --- /dev/null +++ b/schema/method_units/physical/qm/wf/smearing.json @@ -0,0 +1,26 @@ +{ + "schemaId": "method-units-physical-smearing", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "Smearing methods schema for partial occupancies (Brillouin zone integration for metals)", + "description": "Approximating Heaviside step function with smooth function", + "allOf": [ + { + "$ref": "../wf.json" + } + ], + "properties": { + "categories": { + "properties": { + "type": { + "description": "Occupation number smearing", + "enum": [ + "smearing" + ] + }, + "subtype": { + "$ref": "./enum_options.json#/smearingSubtypes" + } + } + } + } +} diff --git a/schema/method_units/physical/smearing.json b/schema/method_units/physical/smearing.json deleted file mode 100644 index d0caebcd2..000000000 --- a/schema/method_units/physical/smearing.json +++ /dev/null @@ -1,45 +0,0 @@ -{ - "schemaId": "method-units-physical-smearing", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "Smearing methods schema for partial occupancies (Brillouin zone integration for metals)", - "description": "Approximating Heaviside step function with smooth function", - "allOf": [ - { - "$ref": "../unit_base_physical.json" - } - ], - "properties": { - "categories": { - "properties": { - "type": { - "enum": [ - { - "name": "Occupation number smearing", - "slug": "smearing" - } - ] - }, - "subtype": { - "enum": [ - { - "name": "Gaussian smearing", - "slug": "gaussian" - }, - { - "name": "Fermi-Dirac smearing", - "slug": "fermi-dirac" - }, - { - "name": "Marzari-Vanderbilt smearing", - "slug": "marzari-vanderbilt" - }, - { - "name": "Methfessel-Paxton smearing", - "slug": "methfessel-paxton" - } - ] - } - } - } - } -} From 48200eebb7f0c14261362e7c351c83cc5cfb0ce8 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Mon, 24 Apr 2023 11:57:37 -0700 Subject: [PATCH 036/135] chore: remove old version of rmm-diis --- schema/method_units/physical/rmm_diis.json | 71 ---------------------- 1 file changed, 71 deletions(-) delete mode 100644 schema/method_units/physical/rmm_diis.json diff --git a/schema/method_units/physical/rmm_diis.json b/schema/method_units/physical/rmm_diis.json deleted file mode 100644 index d601fe9b5..000000000 --- a/schema/method_units/physical/rmm_diis.json +++ /dev/null @@ -1,71 +0,0 @@ -{ - "schemaId": "method_units/physical/rmm_diis", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "Residual minimization method using direct inversion of the iterative subspace (RMM-DIIS) schema", - "description": "Relevant publications: 10.1016/0009-2614(80)80396-4, 10.1088/0305-4470/18/9/018", - "allOf": [ - { - "$ref": "../unit_base_physical.json" - } - ], - "properties": { - "mathematicalMethodsCategoryPaths": { - "type": "array", - "items": { - "anyOf": [ - { - "enum": [ - "opt/diff/order1/sd" - ] - }, - { - "enum": [ - "linalg/ortho/gs" - ] - } - ] - } - }, - "modelCategoryPaths": { - "type": "array", - "items": { - "anyOf": [ - { - "enum": [ - "pb/qm/*" - ] - } - ] - } - }, - "type": { - "enum": [ - { - "name": "RMM-DIIS eigensolver", - "slug": "rmm-diis" - } - ] - }, - "parameters": { - "type": "object", - "properties": { - "blockSize": { - "description": "Number of eigenvalues to be solved simultaneously (blocked mode)", - "$ref": "../../core/reusable/parameters/int.json" - }, - "diis.maximumNumberOfSteps": { - "description": "Maximum number of iterative steps", - "$ref": "../../core/reusable/parameters/int.json" - }, - "orthonormalization.numberOfDimensions": { - "description": "Dimension of Orthonormalization procedure (usually Gram-Schmidt)", - "$ref": "../../core/reusable/parameters/int.json" - }, - "convergenceThreshold": { - "description": "Convergence criterion", - "$ref": "../../core/reusable/parameters/number.json" - } - } - } - } -} From 54f69d7f9fd23cf33aa93390a4c77db8a6b2271a Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Mon, 24 Apr 2023 11:58:17 -0700 Subject: [PATCH 037/135] chore: remove math/phys base schema --- schema/method_units/mathematical/diff.json | 2 +- schema/method_units/mathematical/discr.json | 2 +- schema/method_units/mathematical/fapprx.json | 2 +- schema/method_units/mathematical/intgr.json | 2 +- .../method_units/unit_base_mathematical.json | 16 --------------- schema/method_units/unit_base_physical.json | 20 ------------------- 6 files changed, 4 insertions(+), 40 deletions(-) delete mode 100644 schema/method_units/unit_base_mathematical.json delete mode 100644 schema/method_units/unit_base_physical.json diff --git a/schema/method_units/mathematical/diff.json b/schema/method_units/mathematical/diff.json index ff4b5612b..c077588de 100644 --- a/schema/method_units/mathematical/diff.json +++ b/schema/method_units/mathematical/diff.json @@ -4,7 +4,7 @@ "description": "Numerical differentiation methods", "allOf": [ { - "$ref": "../unit_base_mathematical.json" + "$ref": "../unit_base.json" } ], "properties": { diff --git a/schema/method_units/mathematical/discr.json b/schema/method_units/mathematical/discr.json index b422c8a4d..c4d2c242c 100644 --- a/schema/method_units/mathematical/discr.json +++ b/schema/method_units/mathematical/discr.json @@ -4,7 +4,7 @@ "description": "Discretization methods", "allOf": [ { - "$ref": "../unit_base_mathematical.json" + "$ref": "../unit_base.json" } ], "properties": { diff --git a/schema/method_units/mathematical/fapprx.json b/schema/method_units/mathematical/fapprx.json index 9a8246164..f26380754 100644 --- a/schema/method_units/mathematical/fapprx.json +++ b/schema/method_units/mathematical/fapprx.json @@ -4,7 +4,7 @@ "description": "Unstructured meshing methods", "allOf": [ { - "$ref": "../unit_base_mathematical.json" + "$ref": "../unit_base.json" } ], "properties": { diff --git a/schema/method_units/mathematical/intgr.json b/schema/method_units/mathematical/intgr.json index b2aeb9323..990034926 100644 --- a/schema/method_units/mathematical/intgr.json +++ b/schema/method_units/mathematical/intgr.json @@ -4,7 +4,7 @@ "description": "Integration methods", "allOf": [ { - "$ref": "../unit_base_mathematical.json" + "$ref": "../unit_base.json" } ], "properties": { diff --git a/schema/method_units/unit_base_mathematical.json b/schema/method_units/unit_base_mathematical.json deleted file mode 100644 index 83c9854ab..000000000 --- a/schema/method_units/unit_base_mathematical.json +++ /dev/null @@ -1,16 +0,0 @@ -{ - "schemaId": "method_units/unit_base_mathematical", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "mathematical unit method schema (base)", - "allOf": [ - { - "$ref": "unit_base.json" - }, - { - "$ref": "../core/primitive/categorization.json" - } - ], - "required": [ - "type" - ] -} diff --git a/schema/method_units/unit_base_physical.json b/schema/method_units/unit_base_physical.json deleted file mode 100644 index e1e72f213..000000000 --- a/schema/method_units/unit_base_physical.json +++ /dev/null @@ -1,20 +0,0 @@ -{ - "schemaId": "method_units/unit_base_physical", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "physical unit method schema (base)", - "allOf": [ - { - "$ref": "unit_base.json" - } - ], - "properties": { - "mathematicalMethodsCategoryPaths": { - "description": "Tracks from which mathematical unit methods this physical method derives", - "$ref": "../core/primitive/array_of_paths.json" - }, - "modelCategoryPaths": { - "description": "Tracks which models are compatible with this physical unit method", - "$ref": "../core/primitive/array_of_paths.json" - } - } -} From 79e4df702e093668685757b6bf10bbbad93c1a6c Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Mon, 24 Apr 2023 12:01:39 -0700 Subject: [PATCH 038/135] chore: cleanup format --- schema/core/primitive/linked_list/named_node.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/schema/core/primitive/linked_list/named_node.json b/schema/core/primitive/linked_list/named_node.json index ea501c8e5..e69cf55f0 100644 --- a/schema/core/primitive/linked_list/named_node.json +++ b/schema/core/primitive/linked_list/named_node.json @@ -8,7 +8,7 @@ "$ref": "base_node.json" }, { - "$ref": "../../../system/name.json", + "$ref": "../../../system/name.json" } ] } From cab7a17d18aad8d8c53427bd6440bd724838ba0c Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Mon, 24 Apr 2023 12:29:32 -0700 Subject: [PATCH 039/135] chore: move local-orbital to method unit schema --- schema/method_units/physical/qm/wf/ao.json | 22 +++++++++ .../physical/qm/wf/ao/dunning.json | 26 +++++++++++ .../physical/qm/wf/ao/enum_options.json | 27 +++++++++++ .../physical/qm/wf/ao/enum_options.yml | 19 ++++++++ .../method_units/physical/qm/wf/ao/other.json | 26 +++++++++++ .../method_units/physical/qm/wf/ao/pople.json | 26 +++++++++++ .../physical/qm/wf/enum_options.json | 7 +++ .../physical/qm/wf/enum_options.yml | 6 +++ schema/methods_directory/local-orbital.json | 38 --------------- .../local_orbital/definitions/basis_sets.json | 46 ------------------- 10 files changed, 159 insertions(+), 84 deletions(-) create mode 100644 schema/method_units/physical/qm/wf/ao.json create mode 100644 schema/method_units/physical/qm/wf/ao/dunning.json create mode 100644 schema/method_units/physical/qm/wf/ao/enum_options.json create mode 100644 schema/method_units/physical/qm/wf/ao/enum_options.yml create mode 100644 schema/method_units/physical/qm/wf/ao/other.json create mode 100644 schema/method_units/physical/qm/wf/ao/pople.json delete mode 100644 schema/methods_directory/local-orbital.json delete mode 100644 schema/methods_directory/local_orbital/definitions/basis_sets.json diff --git a/schema/method_units/physical/qm/wf/ao.json b/schema/method_units/physical/qm/wf/ao.json new file mode 100644 index 000000000..6164ba33b --- /dev/null +++ b/schema/method_units/physical/qm/wf/ao.json @@ -0,0 +1,22 @@ +{ + "schemaId": "method_units/physical/qm/wf/ao", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Approximating the electronic wave function with a atomic orbital basis", + "allOf": [ + { + "$ref": "../wf.json" + } + ], + "properties": { + "categories": { + "properties": { + "type": { + "$ref": "./enum_options.json#/atomicOrbital" + }, + "subtype": { + "$ref": "./enum_options.json#/aoTypes" + } + } + } + } +} diff --git a/schema/method_units/physical/qm/wf/ao/dunning.json b/schema/method_units/physical/qm/wf/ao/dunning.json new file mode 100644 index 000000000..3ab0470fc --- /dev/null +++ b/schema/method_units/physical/qm/wf/ao/dunning.json @@ -0,0 +1,26 @@ +{ + "schemaId": "method_units/physical/qm/wf/ao/pople", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Dunning correlation-consistent basis set unit method", + "allOf": [ + { + "$ref": "../ao.json" + } + ], + "properties": { + "categories": { + "properties": { + "subtype": { + "enum": [ + "dunning" + ] + } + } + }, + "parameters": { + "basisSlug": { + "$ref": "./enum_options.json#/dunningAoBasis" + } + } + } +} diff --git a/schema/method_units/physical/qm/wf/ao/enum_options.json b/schema/method_units/physical/qm/wf/ao/enum_options.json new file mode 100644 index 000000000..f81b5d1da --- /dev/null +++ b/schema/method_units/physical/qm/wf/ao/enum_options.json @@ -0,0 +1,27 @@ +{ + "popleAoBasis": { + "enum": [ + "3-21G", + "6-31G", + "6-311G" + ] + }, + "dunningAoBasis": { + "enum": [ + "cc-pvdz", + "cc-pvtz", + "cc-pvqz" + ] + }, + "otherAoBasis": { + "enum": [ + "sto-3g", + "sto-4g", + "sto-6g", + "def2-svp", + "def2-tzvp", + "def2-qzvp", + "cbs-qb3" + ] + } +} diff --git a/schema/method_units/physical/qm/wf/ao/enum_options.yml b/schema/method_units/physical/qm/wf/ao/enum_options.yml new file mode 100644 index 000000000..f10203688 --- /dev/null +++ b/schema/method_units/physical/qm/wf/ao/enum_options.yml @@ -0,0 +1,19 @@ +# Pople basis sets +popleAoBasis: !enum + - 3-21G + - 6-31G + - 6-311G +# Dunning's correlation-consistent basis sets +dunningAoBasis: !enum + - cc-pvdz + - cc-pvtz + - cc-pvqz +# Other basis sets +otherAoBasis: !enum + - sto-3g + - sto-4g + - sto-6g + - def2-svp + - def2-tzvp + - def2-qzvp + - cbs-qb3 diff --git a/schema/method_units/physical/qm/wf/ao/other.json b/schema/method_units/physical/qm/wf/ao/other.json new file mode 100644 index 000000000..090d38724 --- /dev/null +++ b/schema/method_units/physical/qm/wf/ao/other.json @@ -0,0 +1,26 @@ +{ + "schemaId": "method_units/physical/qm/wf/ao/other", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Other (neither Pople nor Dunning) basis set unit method", + "allOf": [ + { + "$ref": "../ao.json" + } + ], + "properties": { + "categories": { + "properties": { + "subtype": { + "enum": [ + "other" + ] + } + } + }, + "parameters": { + "basisSlug": { + "$ref": "./enum_options.json#/otherAoBasis" + } + } + } +} diff --git a/schema/method_units/physical/qm/wf/ao/pople.json b/schema/method_units/physical/qm/wf/ao/pople.json new file mode 100644 index 000000000..46ee0505e --- /dev/null +++ b/schema/method_units/physical/qm/wf/ao/pople.json @@ -0,0 +1,26 @@ +{ + "schemaId": "method_units/physical/qm/wf/ao/pople", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Pople basis set unit method", + "allOf": [ + { + "$ref": "../ao.json" + } + ], + "properties": { + "categories": { + "properties": { + "subtype": { + "enum": [ + "pople" + ] + } + } + }, + "parameters": { + "basisSlug": { + "$ref": "./enum_options.json#/popleAoBasis" + } + } + } +} diff --git a/schema/method_units/physical/qm/wf/enum_options.json b/schema/method_units/physical/qm/wf/enum_options.json index 73cee8198..7b99f9818 100644 --- a/schema/method_units/physical/qm/wf/enum_options.json +++ b/schema/method_units/physical/qm/wf/enum_options.json @@ -34,5 +34,12 @@ "methfessel-paxton", "fermi-dirac" ] + }, + "aoTypes": { + "enum": [ + "pople", + "dunning", + "other" + ] } } diff --git a/schema/method_units/physical/qm/wf/enum_options.yml b/schema/method_units/physical/qm/wf/enum_options.yml index 4e5b5e7bb..30b989a52 100644 --- a/schema/method_units/physical/qm/wf/enum_options.yml +++ b/schema/method_units/physical/qm/wf/enum_options.yml @@ -23,3 +23,9 @@ smearingSubtypes: !enum - marzari-vanderbilt - methfessel-paxton - fermi-dirac +# +# Atomic Orbital basis types +aoTypes: !enum + - pople + - dunning + - other diff --git a/schema/methods_directory/local-orbital.json b/schema/methods_directory/local-orbital.json deleted file mode 100644 index 0b1e3f519..000000000 --- a/schema/methods_directory/local-orbital.json +++ /dev/null @@ -1,38 +0,0 @@ -{ - "schemaId": "methods-directory/local-orbital", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "local atomic orbitals method schema", - "allOf": [ - { - "$ref": "../method.json" - } - ], - "properties": { - "type": { - "enum": [ - "local-orbital" - ] - }, - "subtype": { - "enum": [ - "pople", - "dunning" - ] - }, - "basisSet": { - "slug": { - "oneOf": [ - { - "$ref": "local_orbital/definitions/basis_sets.json#/pople" - }, - { - "$ref": "local_orbital/definitions/basis_sets.json#/dunning" - }, - { - "$ref": "local_orbital/definitions/basis_sets.json#/other" - } - ] - } - } - } -} diff --git a/schema/methods_directory/local_orbital/definitions/basis_sets.json b/schema/methods_directory/local_orbital/definitions/basis_sets.json deleted file mode 100644 index f155da97e..000000000 --- a/schema/methods_directory/local_orbital/definitions/basis_sets.json +++ /dev/null @@ -1,46 +0,0 @@ -{ - "schemaId": "methods-directory/local-orbital/definitions/basis-sets", - "pople": { - "type": "object", - "properties": { - "slug": { - "type": "string", - "enum": [ - "3-21G", - "6-31G", - "6-311G" - ] - } - } - }, - "dunning": { - "type": "object", - "properties": { - "slug": { - "type": "string", - "enum": [ - "cc-pvdz", - "cc-pvtz", - "cc-pvqz" - ] - } - } - }, - "other": { - "type": "object", - "properties": { - "slug": { - "type": "string", - "enum": [ - "sto-3g", - "sto-4g", - "sto-6g", - "def2-svp", - "def2-tzvp", - "def2-qzvp", - "cbs-qb3" - ] - } - } - } -} From a5c0ec25f7f34e91e39430b31a402b4028202ab8 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Mon, 24 Apr 2023 13:15:53 -0700 Subject: [PATCH 040/135] chore: move pseudopotential to method unit schema --- schema/method_units/physical/qm/wf/psp.json | 10 +- .../method_units/physical/qm/wf/psp/file.json | 52 ++++++++ schema/methods_directory/pseudopotential.json | 34 ------ .../pseudopotential/dataset.json | 71 ----------- .../pseudopotential/file.json | 114 ------------------ .../pseudopotential/file/energy_cutoff.json | 27 ----- .../file/exchange_correlation.json | 18 --- .../pseudopotential/file/radii.json | 25 ---- .../pseudopotential/precision.json | 34 ------ 9 files changed, 59 insertions(+), 326 deletions(-) create mode 100644 schema/method_units/physical/qm/wf/psp/file.json delete mode 100644 schema/methods_directory/pseudopotential.json delete mode 100644 schema/methods_directory/pseudopotential/dataset.json delete mode 100644 schema/methods_directory/pseudopotential/file.json delete mode 100644 schema/methods_directory/pseudopotential/file/energy_cutoff.json delete mode 100644 schema/methods_directory/pseudopotential/file/exchange_correlation.json delete mode 100644 schema/methods_directory/pseudopotential/file/radii.json delete mode 100644 schema/methods_directory/pseudopotential/precision.json diff --git a/schema/method_units/physical/qm/wf/psp.json b/schema/method_units/physical/qm/wf/psp.json index c262c4ebd..010c089a3 100644 --- a/schema/method_units/physical/qm/wf/psp.json +++ b/schema/method_units/physical/qm/wf/psp.json @@ -4,7 +4,7 @@ "description": "Core-valence separation by means of pseudopotentials (effective potential)", "allOf": [ { - "$ref": "../../../unit_base.json" + "$ref": "../wf.json" } ], "properties": { @@ -21,8 +21,12 @@ "data": { "type": "object", "properties": { - "pseudoSet": { - "description": "placeholder for schema for set of pseudopotentials" + "pseudos": { + "description": "pseudopotential files", + "type": "array", + "items": { + "$ref": "./psp/file.json" + } } } } diff --git a/schema/method_units/physical/qm/wf/psp/file.json b/schema/method_units/physical/qm/wf/psp/file.json new file mode 100644 index 000000000..49d985c27 --- /dev/null +++ b/schema/method_units/physical/qm/wf/psp/file.json @@ -0,0 +1,52 @@ +{ + "schemaId": "method-units/physical/qm/wf/psp/file", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "pseudopotential file schema", + "properties": { + "element": { + "type": "string", + "description": "chemical element" + }, + "textHeading": { + "type": "string", + "description": "text of pseudopotential file header" + }, + "type": { + "type": "string", + "description": "type of pseudization", + "$ref": "../enum_options.json#/pseudoSubtypes" + }, + "source": { + "type": "string", + "description": "explains where this came from" + }, + "version": { + "type": "string", + "description": "explains the version of where this came from" + }, + "exchangeCorrelation": { + "$ref": "../../../../../core/reusable/category_path.json", + "description": "DFT model path, e.g. '/pb/qm/dft/ksdft/gga?functional=pbe'" + }, + "path": { + "type": "string", + "description": "location of the pseudopotential file on filesystem" + }, + "apps": { + "type": "array", + "description": "simulation engines that can use this pseudopotential" + }, + "filename": { + "type": "string", + "description": "filename of pseudopotential file on filesystem" + } + }, + "required": [ + "element", + "type", + "exchangeCorrelation", + "source", + "path", + "apps" + ] +} diff --git a/schema/methods_directory/pseudopotential.json b/schema/methods_directory/pseudopotential.json deleted file mode 100644 index bff9211a8..000000000 --- a/schema/methods_directory/pseudopotential.json +++ /dev/null @@ -1,34 +0,0 @@ -{ - "schemaId": "methods-directory/pseudopotential", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "pseudopotential method schema", - "allOf": [ - { - "$ref": "../method.json" - } - ], - "properties": { - "type": { - "enum": [ - "pseudopotential" - ] - }, - "subtype": { - "enum": [ - "us", - "nc", - "paw" - ] - }, - "precision": { - "$ref": "pseudopotential/precision.json" - }, - "data": { - "properties": { - "dateSet": { - "$ref": "pseudopotential/dataset.json" - } - } - } - } -} diff --git a/schema/methods_directory/pseudopotential/dataset.json b/schema/methods_directory/pseudopotential/dataset.json deleted file mode 100644 index af8c83ae4..000000000 --- a/schema/methods_directory/pseudopotential/dataset.json +++ /dev/null @@ -1,71 +0,0 @@ -{ - "schemaId": "methods-directory/pseudopotential/dataset", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "pseudopotential dataset schema", - "properties": { - "apps": { - "description": "simulation engines that can use this pseudopotential set items", - "type": "array" - }, - "elements": { - "description": "chemical elements for which files are present in the set", - "items": { - "type": "string" - }, - "type": "array" - }, - "exchangeCorrelation": { - "$ref": "file/exchange_correlation.json" - }, - "format": { - "description": "type of pseudopotantial format", - "enum": [ - "upf", - "vasp" - ], - "type": "string" - }, - "name": { - "type": "string" - }, - "source": { - "description": "explains the source of where this came from", - "enum": [ - "quantum espresso database", - "gbrv", - "vasp database", - "other" - ], - "type": "string" - }, - "type": { - "description": "type of pseudization", - "enum": [ - "paw", - "us", - "nc" - ], - "type": "string" - }, - "version": { - "description": "explains the version of where this came from", - "type": "string" - }, - "files": { - "description": "pseudopotentials used inside this set", - "type": "array", - "items": { - "$ref": "file.json" - } - } - }, - "required": [ - "apps", - "elements", - "exchangeCorrelation", - "format", - "name", - "type", - "files" - ] -} diff --git a/schema/methods_directory/pseudopotential/file.json b/schema/methods_directory/pseudopotential/file.json deleted file mode 100644 index 6e8682ccf..000000000 --- a/schema/methods_directory/pseudopotential/file.json +++ /dev/null @@ -1,114 +0,0 @@ -{ - "schemaId": "methods-directory/pseudopotential/file", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "pseudopotential file schema", - "properties": { - "element": { - "type": "string", - "description": "chemical element" - }, - "textHeading": { - "type": "string", - "description": "text of pseudopotential file header" - }, - "type": { - "type": "string", - "description": "type of pseudization", - "enum": [ - "paw", - "us", - "nc" - ] - }, - "title": { - "type": "string" - }, - "generationDate": { - "type": "string" - }, - "source": { - "type": "string", - "description": "explains where this came from" - }, - "version": { - "type": "string", - "description": "explains the version of where this came from" - }, - "valenceElectrons": { - "type": "integer" - }, - "coreStates": { - "type": "string", - "enum": [ - "all", - "none", - "partial" - ] - }, - "energyCutoff": { - "$ref": "file/energy_cutoff.json" - }, - "electronicConfiguration": { - "type": "string" - }, - "exchangeCorrelation": { - "$ref": "file/exchange_correlation.json" - }, - "mass": { - "type": "number", - "description": "atomic mass in amu" - }, - "radii": { - "$ref": "file/radii.json" - }, - "screening": { - "type": "string", - "enum": [ - "linear", - "non_linear", - "none" - ] - }, - "properties": { - "type": "array", - "description": "array of characteristic properties" - }, - "path": { - "type": "string", - "description": "location of the pseudopotential file on filesystem" - }, - "apps": { - "type": "array", - "description": "simulation engines that can use this pseudopotential" - }, - "storage": { - "type": "object", - "properties": { - "url": { - "type": "string", - "description": "pseudopotential file path on a cloud storage" - }, - "container": { - "type": "string", - "description": "container name where pseudo file is uploaded" - }, - "provider": { - "type": "string", - "description": "cloud storage provider where pseudo file is stored", - "enum": [ - "ec2", - "azure" - ] - } - } - } - }, - "required": [ - "element", - "type", - "exchangeCorrelation", - "source", - "path", - "apps" - ] -} diff --git a/schema/methods_directory/pseudopotential/file/energy_cutoff.json b/schema/methods_directory/pseudopotential/file/energy_cutoff.json deleted file mode 100644 index d7de472ce..000000000 --- a/schema/methods_directory/pseudopotential/file/energy_cutoff.json +++ /dev/null @@ -1,27 +0,0 @@ -{ - "schemaId": "methods-directory/pseudopotential/file/energy-cutoff", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "energy cutoff schema", - "type": "object", - "properties": { - "energyCutoff": { - "type": "object", - "description": "highest energy of plane waves included in calculation", - "properties": { - "max": { - "type": "number" - }, - "min": { - "type": "number" - }, - "units": { - "enum": [ - "eV", - "rydberg", - "hartree" - ] - } - } - } - } -} diff --git a/schema/methods_directory/pseudopotential/file/exchange_correlation.json b/schema/methods_directory/pseudopotential/file/exchange_correlation.json deleted file mode 100644 index 64e88b89f..000000000 --- a/schema/methods_directory/pseudopotential/file/exchange_correlation.json +++ /dev/null @@ -1,18 +0,0 @@ -{ - "schemaId": "methods-directory/pseudopotential/file/exchange-correlation", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "exchange correlation schema", - "type": "object", - "description": "details on the type of formalism used", - "properties": { - "approximation": { - "enum": [ - "lda", - "gga" - ] - }, - "functional": { - "type": "string" - } - } -} diff --git a/schema/methods_directory/pseudopotential/file/radii.json b/schema/methods_directory/pseudopotential/file/radii.json deleted file mode 100644 index b89185b42..000000000 --- a/schema/methods_directory/pseudopotential/file/radii.json +++ /dev/null @@ -1,25 +0,0 @@ -{ - "schemaId": "methods-directory/pseudopotential/file/radii", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "radii schema", - "type": "object", - "description": "cutoff and atomic radii of the elemental pseudopotential", - "properties": { - "wignerSeitz": { - "type": "number" - }, - "partialCore": { - "type": "number" - }, - "cutoff": { - "type": "number" - }, - "units": { - "enum": [ - "angstrom", - "bohr", - "nm" - ] - } - } -} diff --git a/schema/methods_directory/pseudopotential/precision.json b/schema/methods_directory/pseudopotential/precision.json deleted file mode 100644 index 7a302839c..000000000 --- a/schema/methods_directory/pseudopotential/precision.json +++ /dev/null @@ -1,34 +0,0 @@ -{ - "schemaId": "methods-directory/pseudopotential/precision", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "precision schema for pseudopotential dft", - "properties": { - "ecutwfc": { - "description": "wavefunction cutoff energy in eV", - "type": "number" - }, - "ecutrho": { - "description": "charge density cutoff energy in eV", - "type": "number" - }, - "kgrid": { - "description": "information about kpoints grid", - "allOf": [ - { - "$ref": "../../core/abstract/3d_grid.json" - } - ], - "properties": { - "ibz": { - "description": "number of k-points inside irreducible wedge of the Brillouin zone", - "type": "integer" - } - } - } - }, - "required": [ - "ecutwfc", - "ecutrho", - "kgrid" - ] -} From 04139517b9b04fb9f73c5eb075593b1b40687a54 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Mon, 24 Apr 2023 13:17:53 -0700 Subject: [PATCH 041/135] chore: use wf as reference --- schema/method_units/physical/qm/wf/pw.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/schema/method_units/physical/qm/wf/pw.json b/schema/method_units/physical/qm/wf/pw.json index 0d2348aec..c8ca79916 100644 --- a/schema/method_units/physical/qm/wf/pw.json +++ b/schema/method_units/physical/qm/wf/pw.json @@ -4,7 +4,7 @@ "description": "Approximating the electronic wave function with a plane wave basis", "allOf": [ { - "$ref": "../../../unit_base.json" + "$ref": "../wf.json" } ], "properties": { From 6ff0e03a1116da917ec8e387daf5dc1edfa10364 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Mon, 24 Apr 2023 14:22:09 -0700 Subject: [PATCH 042/135] test: adjust pseudopotential test --- example/method_units/physical/qm/wf/psp.json | 31 +++++++++++++++++++ example/methods_directory/local-orbital.json | 7 ----- .../methods_directory/pseudopotential.json | 12 ------- .../pseudopotential/dataset.json | 23 -------------- .../pseudopotential/file.json | 25 --------------- .../pseudopotential/file/energy_cutoff.json | 6 ---- .../file/exchange_correlation.json | 4 --- .../pseudopotential/file/radii.json | 7 ----- .../pseudopotential/precision.json | 16 ---------- 9 files changed, 31 insertions(+), 100 deletions(-) create mode 100644 example/method_units/physical/qm/wf/psp.json delete mode 100644 example/methods_directory/local-orbital.json delete mode 100644 example/methods_directory/pseudopotential.json delete mode 100644 example/methods_directory/pseudopotential/dataset.json delete mode 100644 example/methods_directory/pseudopotential/file.json delete mode 100644 example/methods_directory/pseudopotential/file/energy_cutoff.json delete mode 100644 example/methods_directory/pseudopotential/file/exchange_correlation.json delete mode 100644 example/methods_directory/pseudopotential/file/radii.json delete mode 100644 example/methods_directory/pseudopotential/precision.json diff --git a/example/method_units/physical/qm/wf/psp.json b/example/method_units/physical/qm/wf/psp.json new file mode 100644 index 000000000..16ebacb71 --- /dev/null +++ b/example/method_units/physical/qm/wf/psp.json @@ -0,0 +1,31 @@ +{ + "name": "PAW Pseudopotential method (VASP)", + "path": "/qm/wf/psp/paw", + "categories": { + "tier1": "qm", + "tier2": "wf", + "type": "psp", + "subtype": "paw" + }, + "data": { + "pseudo": [ + { + "_id": "56f26f3c9abea1134ba0c50e", + "textHeading": "VRHFIN =Si: s2p2\n LEXCH = PE\n EATOM = 103.0669 eV, 7.5752 Ry\n\n TITEL = PAW_PBE Si 05Jan2001\n LULTRA = F use ultrasoft PP ?\n IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no\n RPACOR = 1.500 partial core radius\n POMASS = 28.085; ZVAL = 4.000 mass and valenz\n RCORE = 1.900 outmost cutoff radius\n RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A)\n ENMAX = 245.345; ENMIN = 184.009 eV\n ICORE = 2 local potential\n LCOR = T correct aug charges\n LPAW = T paw PP\n EAUG = 322.069\n DEXC = 0.000\n RMAX = 1.950 core radius for proj-oper\n RAUG = 1.300 factor for augmentation sphere\n RDEP = 1.993 radius for radial grids\n RDEPT = 1.837 core radius for aug-charge\n \n Atomic configuration\n 6 entries\n n l j E occ.\n 1 0 0.50 -1785.8828 2.0000\n 2 0 0.50 -139.4969 2.0000\n 2 1 1.50 -95.5546 6.0000\n 3 0 0.50 -10.8127 2.0000\n 3 1 0.50 -4.0811 2.0000\n 3 2 1.50 -4.0817 0.0000\n Description\n l E TYP RCUT TYP RCUT\n 0 -10.8127223 23 1.900\n 0 -7.6451159 23 1.900\n 1 -4.0811372 23 1.900\n 1 2.4879257 23 1.900\n 2 -4.0817478 7 1.900\n Error from kinetic energy argument (eV)\n NDATA = 100\n STEP = 20.000 1.050\n 10.1 9.04 8.56 7.65 7.23 6.44 5.73 5.40\n 4.79 4.25 4.00 3.54 3.13 2.77 2.45 2.16\n 1.91 1.69 1.50 1.24 1.10 0.975 0.812 0.718\n 0.636 0.529 0.440 0.388 0.322 0.266 0.219 0.180\n 0.148 0.121 0.986E-01 0.804E-01 0.614E-01 0.504E-01 0.392E-01 0.328E-01\n 0.265E-01 0.220E-01 0.189E-01 0.166E-01 0.149E-01 0.135E-01 0.123E-01 0.109E-01\n 0.977E-02 0.840E-02 0.707E-02 0.605E-02 0.488E-02 0.387E-02 0.290E-02 0.229E-02\n 0.185E-02 0.152E-02 0.134E-02 0.125E-02 0.121E-02 0.117E-02 0.112E-02 0.102E-02\n 0.915E-03 0.776E-03 0.640E-03 0.524E-03 0.425E-03 0.369E-03 0.331E-03 0.310E-03\n 0.294E-03 0.273E-03 0.242E-03 0.210E-03 0.175E-03 0.146E-03 0.124E-03 0.113E-03\n 0.105E-03 0.973E-04 0.879E-04 0.755E-04 0.633E-04 0.539E-04 0.478E-04 0.438E-04\n 0.404E-04 0.362E-04 0.308E-04 0.264E-04 0.229E-04 0.209E-04 0.192E-04 0.170E-04\n 0.145E-04 0.126E-04 0.112E-04 0.103E-04", + "apps": [ + "vasp" + ], + "element": "Si", + "source": "vasp", + "version": "5.2", + "path": "/export/share/pseudo/si/gga/pbe/vasp/5.2/paw/default/POTCAR", + "type": "paw", + "exchangeCorrelation": "/pb/qm/dft/ksdft/gga?functional=pbe", + "filename": "POTCAR", + "schemaVersion": "0.2.0", + "inSet": [], + "tags": [] + } + ] + } +} diff --git a/example/methods_directory/local-orbital.json b/example/methods_directory/local-orbital.json deleted file mode 100644 index 9192b19d3..000000000 --- a/example/methods_directory/local-orbital.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "type": "local-orbital", - "subtype": "pople", - "basisSet": { - "slug": "3-21G" - } -} diff --git a/example/methods_directory/pseudopotential.json b/example/methods_directory/pseudopotential.json deleted file mode 100644 index 23aedd22b..000000000 --- a/example/methods_directory/pseudopotential.json +++ /dev/null @@ -1,12 +0,0 @@ -{ - "data": { - "pseudo": [ - { - "...": "include(pseudopotential/dataset.json)" - } - ], - "searchText": "" - }, - "subtype": "us", - "type": "pseudopotential" -} diff --git a/example/methods_directory/pseudopotential/dataset.json b/example/methods_directory/pseudopotential/dataset.json deleted file mode 100644 index 0c179c34c..000000000 --- a/example/methods_directory/pseudopotential/dataset.json +++ /dev/null @@ -1,23 +0,0 @@ -{ - "apps": [ - "espresso" - ], - "elements": [ - "Si", - "Ge", - "As" - ], - "exchangeCorrelation": { - "...": "include(file/exchange_correlation.json)" - }, - "files": [ - { - "...": "include(file.json)" - } - ], - "format": "upf", - "name": "my set", - "source": "gbrv", - "type": "us", - "version": "1.5" -} diff --git a/example/methods_directory/pseudopotential/file.json b/example/methods_directory/pseudopotential/file.json deleted file mode 100644 index 792135522..000000000 --- a/example/methods_directory/pseudopotential/file.json +++ /dev/null @@ -1,25 +0,0 @@ -{ - "apps": [ - "vasp" - ], - "electronicConfiguration": "s2p2", - "element": "Si", - "energyCutoff": { - "...": "include(file/energy_cutoff.json)" - }, - "exchangeCorrelation": { - "...": "include(file/exchange_correlation.json)" - }, - "generationDate": "05Jan2001", - "mass": 28.085, - "name": "pseudopotential file", - "path": "/export/share/pseudo/ag/gga/pbe/gbrv/1.4/us/ag_pbe_gbrv_1.4.upf", - "radii": { - "...": "include(file/radii.json)" - }, - "source": "vasp", - "textHeading": "PAW_PBE Si 05Jan2001\n 4.00000000000000\nparameters from PSCTR are:\n VRHFIN =Si: s2p2\n LEXCH = PE\n EATOM = 103.0669 eV, 7.5752 Ry\n \n TITEL = PAW_PBE Si 05Jan2001\n LULTRA = F use ultrasoft PP ?\n IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no\n RPACOR = 1.500 partial core radius\n POMASS = 28.085; ZVAL = 4.000 mass and valenz\n RCORE = 1.900 outmost cutoff radius\n RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A)\n ENMAX = 245.345; ENMIN = 184.009 eV\n ICORE = 2 local potential\n LCOR = T correct aug charges\n LPAW = T paw PP\n EAUG = 322.069\n DEXC = 0.000\n RMAX = 1.950 core radius for proj-oper\n RAUG = 1.300 factor for augmentation sphere\n RDEP = 1.993 radius for radial grids\n RDEPT = 1.837 core radius for aug-charge\n \n Atomic configuration\n 6 entries n l j E occ.\n 1 0 0.50 -1785.8828 2.0000\n 2 0 0.50 -139.4969 2.0000\n 2 1 1.50 -95.5546 6.0000\n 3 0 0.50 -10.8127 2.0000\n 3 1 0.50 -4.0811 2.0000\n 3 2 1.50 -4.0817 0.0000\n Description\n l E TYP RCUT TYP RCUT\n 0 -10.8127223 23 1.900\n 0 -7.6451159 23 1.900\n 1 -4.0811372 23 1.900\n 1 2.4879257 23 1.900\n 2 -4.0817478 7 1.900\n Error from kinetic energy argument (eV)\n", - "title": "Si paw pbe vasp 5.2", - "type": "paw", - "valenceElectrons": 4 -} diff --git a/example/methods_directory/pseudopotential/file/energy_cutoff.json b/example/methods_directory/pseudopotential/file/energy_cutoff.json deleted file mode 100644 index df8f56961..000000000 --- a/example/methods_directory/pseudopotential/file/energy_cutoff.json +++ /dev/null @@ -1,6 +0,0 @@ -{ - "max": 245.345, - "min": 184.009, - "name": "energy cutoff", - "units": "eV" -} diff --git a/example/methods_directory/pseudopotential/file/exchange_correlation.json b/example/methods_directory/pseudopotential/file/exchange_correlation.json deleted file mode 100644 index 705bca32d..000000000 --- a/example/methods_directory/pseudopotential/file/exchange_correlation.json +++ /dev/null @@ -1,4 +0,0 @@ -{ - "approximation": "gga", - "functional": "pbe" -} diff --git a/example/methods_directory/pseudopotential/file/radii.json b/example/methods_directory/pseudopotential/file/radii.json deleted file mode 100644 index 3cf2d188b..000000000 --- a/example/methods_directory/pseudopotential/file/radii.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "cutoff": 1.9, - "name": "radii", - "partialCore": 1.5, - "units": "angstrom", - "wignerSeitz": 1.312 -} diff --git a/example/methods_directory/pseudopotential/precision.json b/example/methods_directory/pseudopotential/precision.json deleted file mode 100644 index deba166b8..000000000 --- a/example/methods_directory/pseudopotential/precision.json +++ /dev/null @@ -1,16 +0,0 @@ -{ - "ecutrho": 40, - "ecutwfc": 200, - "kgrid": { - "dimensions": [ - 2, - 2, - 2 - ], - "shifts": [ - 0, - 0, - 0 - ] - } -} From 612aa28e3ba9614366eaf3a53fb038a81c7d3f88 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Mon, 24 Apr 2023 14:23:21 -0700 Subject: [PATCH 043/135] test: add tests for ao, pw, and smearing --- example/method_units/physical/qm/wf/ao.json | 13 +++++++++++++ example/method_units/physical/qm/wf/pw.json | 9 +++++++++ example/method_units/physical/qm/wf/smearing.json | 10 ++++++++++ 3 files changed, 32 insertions(+) create mode 100644 example/method_units/physical/qm/wf/ao.json create mode 100644 example/method_units/physical/qm/wf/pw.json create mode 100644 example/method_units/physical/qm/wf/smearing.json diff --git a/example/method_units/physical/qm/wf/ao.json b/example/method_units/physical/qm/wf/ao.json new file mode 100644 index 000000000..2bcd84c06 --- /dev/null +++ b/example/method_units/physical/qm/wf/ao.json @@ -0,0 +1,13 @@ +{ + "name": "cc-pVTZ basis set", + "path": "/qm/wf/ao/dunning?basisSlug=cc-pvtz", + "categories": { + "tier1": "qm", + "tier2": "wf", + "type": "ao", + "subtype": "dunning" + }, + "parameters": { + "basisSlug": "cc-pvtz" + } +} diff --git a/example/method_units/physical/qm/wf/pw.json b/example/method_units/physical/qm/wf/pw.json new file mode 100644 index 000000000..1165a8cbe --- /dev/null +++ b/example/method_units/physical/qm/wf/pw.json @@ -0,0 +1,9 @@ +{ + "name": "Plane wave basis", + "path": "/qm/wf/pw", + "categories": { + "tier1": "qm", + "tier2": "wf", + "type": "pw" + } +} diff --git a/example/method_units/physical/qm/wf/smearing.json b/example/method_units/physical/qm/wf/smearing.json new file mode 100644 index 000000000..3a62c4c38 --- /dev/null +++ b/example/method_units/physical/qm/wf/smearing.json @@ -0,0 +1,10 @@ +{ + "name": "Methfessel-Paxton smearing", + "path": "/qm/wf/smearing/methfessel-paxton", + "categories": { + "tier1": "qm", + "tier2": "wf", + "type": "smearing", + "subtype": "methfessel-paxton" + } +} From e951031e5c34f475ae1049aaedac33a07953039e Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Mon, 24 Apr 2023 14:24:31 -0700 Subject: [PATCH 044/135] chore: adjust method example --- example/method.json | 54 ++++++++++++++++++++++++++++++++++++++++----- 1 file changed, 48 insertions(+), 6 deletions(-) diff --git a/example/method.json b/example/method.json index 1acf6644b..854381940 100644 --- a/example/method.json +++ b/example/method.json @@ -1,9 +1,51 @@ { - "data": { - "dataset": { - "...": "include(methods_directory/pseudopotential/dataset.json)" + "name": "PW-NCPP (Davidson Diagonalization, Gaussian Smearing)", + "path": "/physical/qm/wf/pw:/physical/qm/wf/psp:/physical/qm/wf/smearing/gaussian:/mathematical/linalg/diag/davidson", + "units": [ + { + "name": "Plane-wave", + "path": "physical/qm/wf/pw", + "categories": { + "tier1": "qm", + "tier2": "wf", + "type": "pw" + }, + "flowchartId": "abcdef123456" + }, + { + "name": "Norm-conserving PSP", + "path": "physical/qm/wf/psp/nc?functional=pbe", + "categories": { + "tier1": "qm", + "tier2": "wf", + "type": "psp", + "subtype": "nc" + }, + "parameters": { + "functional": "pbe" + }, + "flowchartId": "abcdef123457" + }, + { + "name": "Gaussian Smearing method", + "path": "physical/qm/wf/smearing/gaussian", + "categories": { + "tier1": "qm", + "tier2": "wf", + "type": "smearing", + "subtype": "gaussian" + }, + "flowchartId": "abcdef123458" + }, + { + "name": "Davidson Diagonalization", + "path": "mathematical/linalg/diag/davidson", + "categories": { + "tier1": "linalg", + "tier2": "diag", + "type": "davidson" + }, + "flowchartId": "abcdef123459" } - }, - "subtype": "us", - "type": "pseudopotential" + ] } From a24e82f189f86d8a5ca4cc829bbde8e0685359bb Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Mon, 24 Apr 2023 14:37:06 -0700 Subject: [PATCH 045/135] chore: adjust reference to method --- example/models_directory/pb/qm/abin/gw.json | 2 +- example/models_directory/pb/qm/dft/ksdft/gga.json | 2 +- example/models_directory/pb/qm/dft/ksdft/hybrid.json | 2 +- example/models_directory/pb/qm/dft/ksdft/lda.json | 2 +- example/models_directory/st/det/ml.json | 2 +- schema/models_directory/st/det/ml.json | 7 ------- 6 files changed, 5 insertions(+), 12 deletions(-) diff --git a/example/models_directory/pb/qm/abin/gw.json b/example/models_directory/pb/qm/abin/gw.json index c44e3c23d..83de4ad89 100644 --- a/example/models_directory/pb/qm/abin/gw.json +++ b/example/models_directory/pb/qm/abin/gw.json @@ -28,6 +28,6 @@ "spinOrbitCoupling": true }, "method": { - "...": "include(../../../../methods_directory/pseudopotential.json)" + "...": "include(../../../../method.json)" } } diff --git a/example/models_directory/pb/qm/dft/ksdft/gga.json b/example/models_directory/pb/qm/dft/ksdft/gga.json index 8b516620f..ec1ef0af5 100644 --- a/example/models_directory/pb/qm/dft/ksdft/gga.json +++ b/example/models_directory/pb/qm/dft/ksdft/gga.json @@ -28,6 +28,6 @@ "dispersionCorrection": "DFT-D3" }, "method": { - "...": "include(../../../../../methods_directory/pseudopotential.json)" + "...": "include(../../../../../method.json)" } } diff --git a/example/models_directory/pb/qm/dft/ksdft/hybrid.json b/example/models_directory/pb/qm/dft/ksdft/hybrid.json index 90b12e074..926cba811 100644 --- a/example/models_directory/pb/qm/dft/ksdft/hybrid.json +++ b/example/models_directory/pb/qm/dft/ksdft/hybrid.json @@ -28,6 +28,6 @@ "spinPolarization": "non-collinear" }, "method": { - "...": "include(../../../../../methods_directory/pseudopotential.json)" + "...": "include(../../../../../method.json)" } } diff --git a/example/models_directory/pb/qm/dft/ksdft/lda.json b/example/models_directory/pb/qm/dft/ksdft/lda.json index ac33f9357..69d09da9b 100644 --- a/example/models_directory/pb/qm/dft/ksdft/lda.json +++ b/example/models_directory/pb/qm/dft/ksdft/lda.json @@ -28,6 +28,6 @@ "hubbardType": "U" }, "method": { - "...": "include(../../../../../methods_directory/pseudopotential.json)" + "...": "include(../../../../../method.json)" } } diff --git a/example/models_directory/st/det/ml.json b/example/models_directory/st/det/ml.json index b48cd8503..f5d335f64 100644 --- a/example/models_directory/st/det/ml.json +++ b/example/models_directory/st/det/ml.json @@ -1,6 +1,6 @@ { "method": { - "...": "include(../../../methods_directory/regression.json)" + "...": "include(../../../method.json)" }, "categories": { "tier1": { diff --git a/schema/models_directory/st/det/ml.json b/schema/models_directory/st/det/ml.json index 3ea569587..c3ea2e568 100644 --- a/schema/models_directory/st/det/ml.json +++ b/schema/models_directory/st/det/ml.json @@ -28,13 +28,6 @@ ] } } - }, - "method": { - "oneOf": [ - { - "$ref": "../../../methods_directory/regression.json" - } - ] } } } From 718b6a417dce22ab91af0cc379e7c8c796831c10 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Mon, 24 Apr 2023 14:37:47 -0700 Subject: [PATCH 046/135] chore: fix typo --- schema/method_units/physical/qm/wf/psp.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/schema/method_units/physical/qm/wf/psp.json b/schema/method_units/physical/qm/wf/psp.json index 010c089a3..231761253 100644 --- a/schema/method_units/physical/qm/wf/psp.json +++ b/schema/method_units/physical/qm/wf/psp.json @@ -21,7 +21,7 @@ "data": { "type": "object", "properties": { - "pseudos": { + "pseudo": { "description": "pseudopotential files", "type": "array", "items": { From ede348316f37bd3f18878dd2d568c00b246419ba Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Mon, 24 Apr 2023 15:03:50 -0700 Subject: [PATCH 047/135] chore: remove unknown method use null or undefined instead --- schema/methods_directory/unknown.json | 22 ---------------------- 1 file changed, 22 deletions(-) delete mode 100644 schema/methods_directory/unknown.json diff --git a/schema/methods_directory/unknown.json b/schema/methods_directory/unknown.json deleted file mode 100644 index 7ae7b9c2f..000000000 --- a/schema/methods_directory/unknown.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "schemaId": "methods-directory/unknown", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "unknown methods schema", - "allOf": [ - { - "$ref": "../method.json" - } - ], - "properties": { - "type": { - "enum": [ - "unknown" - ] - }, - "subtype": { - "enum": [ - "unknown" - ] - } - } -} From 7ae0ea55c95dc4921821a260fadb6e1e199ba4ee Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Mon, 24 Apr 2023 15:07:35 -0700 Subject: [PATCH 048/135] chore: remove regression schema and example --- example/methods_directory/regression.json | 58 ---------------- .../regression/data_per_feature.json | 4 -- .../methods_directory/regression/dataset.json | 13 ---- .../kernel_ridge/data_per_property.json | 29 -------- .../regression/linear/data_per_property.json | 14 ---- .../regression/precision.json | 4 -- .../regression/precision_per_property.json | 4 -- schema/methods_directory/regression.json | 67 ------------------- schema/methods_directory/regression/data.json | 13 ---- .../regression/data_per_feature.json | 18 ----- .../methods_directory/regression/dataset.json | 21 ------ .../kernel_ridge/data_per_property.json | 35 ---------- .../regression/linear/data_per_property.json | 36 ---------- .../regression/precision.json | 10 --- .../regression/precision_per_property.json | 18 ----- 15 files changed, 344 deletions(-) delete mode 100644 example/methods_directory/regression.json delete mode 100644 example/methods_directory/regression/data_per_feature.json delete mode 100644 example/methods_directory/regression/dataset.json delete mode 100644 example/methods_directory/regression/kernel_ridge/data_per_property.json delete mode 100644 example/methods_directory/regression/linear/data_per_property.json delete mode 100644 example/methods_directory/regression/precision.json delete mode 100644 example/methods_directory/regression/precision_per_property.json delete mode 100644 schema/methods_directory/regression.json delete mode 100644 schema/methods_directory/regression/data.json delete mode 100644 schema/methods_directory/regression/data_per_feature.json delete mode 100644 schema/methods_directory/regression/dataset.json delete mode 100644 schema/methods_directory/regression/kernel_ridge/data_per_property.json delete mode 100644 schema/methods_directory/regression/linear/data_per_property.json delete mode 100644 schema/methods_directory/regression/precision.json delete mode 100644 schema/methods_directory/regression/precision_per_property.json diff --git a/example/methods_directory/regression.json b/example/methods_directory/regression.json deleted file mode 100644 index 5f81c4733..000000000 --- a/example/methods_directory/regression.json +++ /dev/null @@ -1,58 +0,0 @@ -{ - "data": { - "dataSet": { - "exabyteIds": [ - "LCthJ6E2QabYCZqf4", - "LCthJ6E2QabYCZqf5", - "LCthJ6E2QabYCZqf6", - "LCthJ6E2QabYCZqf7", - "LCthJ6E2QabYCZqf8", - "LCthJ6E2QabYCZqf9", - "LCthJ6E2QabYCZq10", - "LCthJ6E2QabYCZq11" - ], - "extra": {} - }, - "perProperty": [ - { - "intercept": 0.363, - "name": "band_gaps:direct", - "perFeature": [ - { - "coefficient": 0.015, - "importance": 0.134, - "name": "atomic_radius:Ge" - }, - { - "coefficient": 0.016, - "importance": 0.135, - "name": "atomic_radius:Si" - } - ] - }, - { - "intercept": 0.364, - "name": "band_gaps:indirect", - "perFeature": [ - { - "coefficient": 0.016, - "importance": 0.135, - "name": "atomic_radius:Ge" - }, - { - "coefficient": 0.017, - "importance": 0.136, - "name": "atomic_radius:Si" - } - ] - } - ] - }, - "precision": { - "perProperty": { - "...": "include(regression/precision.json)" - } - }, - "subtype": "least_squares", - "type": "linear" -} diff --git a/example/methods_directory/regression/data_per_feature.json b/example/methods_directory/regression/data_per_feature.json deleted file mode 100644 index 64d1cea1f..000000000 --- a/example/methods_directory/regression/data_per_feature.json +++ /dev/null @@ -1,4 +0,0 @@ -{ - "importance": 0.134, - "name": "atomic_radius:Ge" -} diff --git a/example/methods_directory/regression/dataset.json b/example/methods_directory/regression/dataset.json deleted file mode 100644 index 732c03c0a..000000000 --- a/example/methods_directory/regression/dataset.json +++ /dev/null @@ -1,13 +0,0 @@ -{ - "exabyteIds": [ - "LCthJ6E2QabYCZqf4", - "LCthJ6E2QabYCZqf5", - "LCthJ6E2QabYCZqf6", - "LCthJ6E2QabYCZqf7", - "LCthJ6E2QabYCZqf8", - "LCthJ6E2QabYCZqf9", - "LCthJ6E2QabYCZq10", - "LCthJ6E2QabYCZq11" - ], - "extra": {} -} diff --git a/example/methods_directory/regression/kernel_ridge/data_per_property.json b/example/methods_directory/regression/kernel_ridge/data_per_property.json deleted file mode 100644 index 4a608d50b..000000000 --- a/example/methods_directory/regression/kernel_ridge/data_per_property.json +++ /dev/null @@ -1,29 +0,0 @@ -{ - "dualCoefficients": [ - [ - 1.5405595337211027 - ], - [ - 1.5875260161810345 - ] - ], - "name": "band_gaps:direct", - "perFeature": [ - { - "...": "include(../data_per_feature.json)" - }, - { - "...": "include(../data_per_feature.json)" - } - ], - "xFit": [ - [ - 0.0, - 1.0 - ], - [ - 0.0, - -1.0 - ] - ] -} diff --git a/example/methods_directory/regression/linear/data_per_property.json b/example/methods_directory/regression/linear/data_per_property.json deleted file mode 100644 index 6abd1d3d2..000000000 --- a/example/methods_directory/regression/linear/data_per_property.json +++ /dev/null @@ -1,14 +0,0 @@ -{ - "intercept": 0.363, - "name": "band_gaps:direct", - "perFeature": [ - { - "...": "include(../data_per_feature.json)", - "coefficient": 0.015 - }, - { - "...": "include(../data_per_feature.json)", - "coefficient": 0.016 - } - ] -} diff --git a/example/methods_directory/regression/precision.json b/example/methods_directory/regression/precision.json deleted file mode 100644 index 10fc2c2af..000000000 --- a/example/methods_directory/regression/precision.json +++ /dev/null @@ -1,4 +0,0 @@ -{ - "score": 0.8, - "trainingError": 0.002 -} diff --git a/example/methods_directory/regression/precision_per_property.json b/example/methods_directory/regression/precision_per_property.json deleted file mode 100644 index 10fc2c2af..000000000 --- a/example/methods_directory/regression/precision_per_property.json +++ /dev/null @@ -1,4 +0,0 @@ -{ - "score": 0.8, - "trainingError": 0.002 -} diff --git a/schema/methods_directory/regression.json b/schema/methods_directory/regression.json deleted file mode 100644 index 478239020..000000000 --- a/schema/methods_directory/regression.json +++ /dev/null @@ -1,67 +0,0 @@ -{ - "schemaId": "methods-directory/regression", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "linear methods schema", - "allOf": [ - { - "$ref": "../method.json" - } - ], - "properties": { - "type": { - "enum": [ - "linear", - "kernel_ridge" - ] - }, - "subtype": { - "enum": [ - "least_squares", - "ridge" - ] - }, - "precision": { - "perProperty": { - "items": { - "type": "object", - "properties": { - "name": { - "description": "property name in 'flattened' format", - "type": "string" - } - }, - "allOf": [ - { - "$ref": "regression/precision.json" - } - ] - } - } - }, - "data": { - "perProperty": { - "items": { - "type": "object", - "properties": { - "name": { - "description": "property name in 'flattened' format", - "type": "string" - } - }, - "allOf": [ - { - "$ref": "regression/data.json" - } - ] - } - }, - "dataSet": { - "$ref": "regression/dataset.json" - } - } - }, - "required": [ - "precision", - "data" - ] -} diff --git a/schema/methods_directory/regression/data.json b/schema/methods_directory/regression/data.json deleted file mode 100644 index 198e9b87a..000000000 --- a/schema/methods_directory/regression/data.json +++ /dev/null @@ -1,13 +0,0 @@ -{ - "schemaId": "methods-directory/regression/data", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "regression data", - "oneOf": [ - { - "$ref": "linear/data_per_property.json" - }, - { - "$ref": "kernel_ridge/data_per_property.json" - } - ] -} diff --git a/schema/methods_directory/regression/data_per_feature.json b/schema/methods_directory/regression/data_per_feature.json deleted file mode 100644 index 0329fe54b..000000000 --- a/schema/methods_directory/regression/data_per_feature.json +++ /dev/null @@ -1,18 +0,0 @@ -{ - "schemaId": "methods-directory/regression/data-per-feature", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "feature parameters schema", - "properties": { - "name": { - "description": "feature name", - "type": "string" - }, - "importance": { - "description": "pvalue: https://en.wikipedia.org/wiki/P-value", - "type": "number" - } - }, - "required": [ - "name" - ] -} diff --git a/schema/methods_directory/regression/dataset.json b/schema/methods_directory/regression/dataset.json deleted file mode 100644 index b57257285..000000000 --- a/schema/methods_directory/regression/dataset.json +++ /dev/null @@ -1,21 +0,0 @@ -{ - "schemaId": "methods-directory/regression/dataset", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "dataset for ml", - "type": "object", - "properties": { - "exabyteIds": { - "description": "array of exabyteIds for materials in dataset", - "type": "array", - "items": { - "type": "string" - } - }, - "extra": { - "description": "holder for any extra information, eg. coming from user-uploaded CSV file" - } - }, - "required": [ - "exabyteIds" - ] -} diff --git a/schema/methods_directory/regression/kernel_ridge/data_per_property.json b/schema/methods_directory/regression/kernel_ridge/data_per_property.json deleted file mode 100644 index d38a976f5..000000000 --- a/schema/methods_directory/regression/kernel_ridge/data_per_property.json +++ /dev/null @@ -1,35 +0,0 @@ -{ - "schemaId": "methods-directory/regression/kernel-ridge/data-per-property", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "linear regression parameters schema", - "properties": { - "xFit": { - "description": "training data", - "type": "array" - }, - "dualCoefficients": { - "description": "dual coefficients", - "type": "array" - }, - "perFeature": { - "type": "array", - "description": "per-feature (property used for training the ML method/model) parameters", - "items": { - "type": "object", - "allOf": [ - { - "$ref": "../data_per_feature.json" - } - ], - "required": [ - "name" - ] - } - } - }, - "required": [ - "xFit", - "dualCoefficients", - "perFeature" - ] -} diff --git a/schema/methods_directory/regression/linear/data_per_property.json b/schema/methods_directory/regression/linear/data_per_property.json deleted file mode 100644 index 632805b34..000000000 --- a/schema/methods_directory/regression/linear/data_per_property.json +++ /dev/null @@ -1,36 +0,0 @@ -{ - "schemaId": "methods-directory/regression/linear/data-per-property", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "linear regression parameters schema", - "properties": { - "intercept": { - "description": "intercept (shift) from the linear or non-linear fit of data points", - "type": "number" - }, - "perFeature": { - "type": "array", - "description": "per-feature (property used for training the ML method/model) parameters", - "items": { - "type": "object", - "properties": { - "coefficient": { - "description": "coefficient in linear regression", - "type": "number" - } - }, - "allOf": [ - { - "$ref": "../data_per_feature.json" - } - ], - "required": [ - "coefficient" - ] - } - } - }, - "required": [ - "intercept", - "perFeature" - ] -} diff --git a/schema/methods_directory/regression/precision.json b/schema/methods_directory/regression/precision.json deleted file mode 100644 index 1542e859e..000000000 --- a/schema/methods_directory/regression/precision.json +++ /dev/null @@ -1,10 +0,0 @@ -{ - "schemaId": "methods-directory/regression/precision", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "regression precision", - "oneOf": [ - { - "$ref": "./precision_per_property.json" - } - ] -} diff --git a/schema/methods_directory/regression/precision_per_property.json b/schema/methods_directory/regression/precision_per_property.json deleted file mode 100644 index 95b7a3e0e..000000000 --- a/schema/methods_directory/regression/precision_per_property.json +++ /dev/null @@ -1,18 +0,0 @@ -{ - "schemaId": "methods-directory/regression/precision-per-property", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "precision schema for regression", - "properties": { - "trainingError": { - "description": "training error of the estimator", - "type": "number" - }, - "score": { - "description": "prediction score of the estimator. Eg: r2_score", - "type": "number" - } - }, - "required": [ - "trainingError" - ] -} From 5898f0877a2be9788f2edee6fe1b5d7eff316759 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Mon, 24 Apr 2023 15:13:02 -0700 Subject: [PATCH 049/135] chore: remove unknown model use null or undefined instead --- schema/models_directory/unknown.json | 30 ---------------------------- 1 file changed, 30 deletions(-) delete mode 100644 schema/models_directory/unknown.json diff --git a/schema/models_directory/unknown.json b/schema/models_directory/unknown.json deleted file mode 100644 index 40d894fcc..000000000 --- a/schema/models_directory/unknown.json +++ /dev/null @@ -1,30 +0,0 @@ -{ - "schemaId": "models-directory/unknown", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "unknown model schema", - "description": "schema for cases when model is unknown", - "allOf": [ - { - "$ref": "../model.json" - } - ], - "properties": { - "categories": { - "properties": { - "type": { - "enum": [ - "unknown" - ] - }, - "subtype": { - "enum": [ - "unknown" - ] - } - } - }, - "method": { - "$ref": "../methods_directory/unknown.json" - } - } -} From b04d9110676bf7a28b4a6e879d65a1772ef34783 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Mon, 24 Apr 2023 17:43:30 -0700 Subject: [PATCH 050/135] chore: add tetrahedron unit method --- .../physical/qm/wf/tetrahedron.json | 10 ++++++++ .../physical/qm/wf/enum_options.json | 7 ++++++ .../physical/qm/wf/enum_options.yml | 12 ++++++--- .../physical/qm/wf/tetrahedron.json | 25 +++++++++++++++++++ 4 files changed, 51 insertions(+), 3 deletions(-) create mode 100644 example/method_units/physical/qm/wf/tetrahedron.json create mode 100644 schema/method_units/physical/qm/wf/tetrahedron.json diff --git a/example/method_units/physical/qm/wf/tetrahedron.json b/example/method_units/physical/qm/wf/tetrahedron.json new file mode 100644 index 000000000..7355237b7 --- /dev/null +++ b/example/method_units/physical/qm/wf/tetrahedron.json @@ -0,0 +1,10 @@ +{ + "name": "Optimized Tetrahedron method (Kawamura)", + "path": "/qm/wf/tetrahedron/optimized", + "categories": { + "tier1": "qm", + "tier2": "wf", + "type": "tetrahedron", + "subtype": "optimized" + } +} diff --git a/schema/method_units/physical/qm/wf/enum_options.json b/schema/method_units/physical/qm/wf/enum_options.json index 7b99f9818..b3026e241 100644 --- a/schema/method_units/physical/qm/wf/enum_options.json +++ b/schema/method_units/physical/qm/wf/enum_options.json @@ -35,6 +35,13 @@ "fermi-dirac" ] }, + "tetrahedronSubtypes": { + "enum": [ + "linear", + "optimized", + "bloechl" + ] + }, "aoTypes": { "enum": [ "pople", diff --git a/schema/method_units/physical/qm/wf/enum_options.yml b/schema/method_units/physical/qm/wf/enum_options.yml index 30b989a52..e88fd76c4 100644 --- a/schema/method_units/physical/qm/wf/enum_options.yml +++ b/schema/method_units/physical/qm/wf/enum_options.yml @@ -20,9 +20,15 @@ pseudoSubtypes: !enum # Occupation number smearing smearingSubtypes: !enum - gaussian - - marzari-vanderbilt - - methfessel-paxton - - fermi-dirac + - marzari-vanderbilt # Marzari-Vanderbilt smearing, doi:10.1103/PhysRevLett.82.3296 + - methfessel-paxton # Methfessel-Paxton smearing, doi:10.1103/PhysRevB.40.3616 + - fermi-dirac # uses Fermi-Dirac distribution instead of Heaviside step function +# +# Tetrahedron methods +tetrahedronSubtypes: !enum + - linear # original linear tetrahedron method + - optimized # Optimized tetrahedron method by Kawamura, doi:10.1103/PhysRevB.89.094515 + - bloechl # Tetrahedron method with Bloechl correction, doi:10.1103/PhysRevB.49.16223 # # Atomic Orbital basis types aoTypes: !enum diff --git a/schema/method_units/physical/qm/wf/tetrahedron.json b/schema/method_units/physical/qm/wf/tetrahedron.json new file mode 100644 index 000000000..9f938ceae --- /dev/null +++ b/schema/method_units/physical/qm/wf/tetrahedron.json @@ -0,0 +1,25 @@ +{ + "schemaId": "method_units/physical/qm/wf/tetrahedron", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Tetrahedron method (Brillouin zone integration) schema ", + "allOf": [ + { + "$ref": "../wf.json" + } + ], + "properties": { + "categories": { + "properties": { + "type": { + "description": "Tetrahedron method", + "enum": [ + "tetrahedron" + ] + }, + "subtype": { + "$ref": "./enum_options.json#/tetrahedronSubtypes" + } + } + } + } +} From 18104bee9d30c2f8f7a91d462b35b0aa4212aa66 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Mon, 24 Apr 2023 17:43:56 -0700 Subject: [PATCH 051/135] chore: fix schema path --- schema/method_units/physical/qm/wf.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/schema/method_units/physical/qm/wf.json b/schema/method_units/physical/qm/wf.json index 164a2bbdf..e37c6cfd9 100644 --- a/schema/method_units/physical/qm/wf.json +++ b/schema/method_units/physical/qm/wf.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/qm/wf", + "schemaId": "method_units/physical/qm/wf", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Methods related to wave functions", "allOf": [ From 53fc591b64070fc0771b629672f5d24d66dc6346 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 26 Apr 2023 15:53:48 -0700 Subject: [PATCH 052/135] chore: remove flowchartId from method example + cleanup --- example/method.json | 22 +++++++++------------- 1 file changed, 9 insertions(+), 13 deletions(-) diff --git a/example/method.json b/example/method.json index 854381940..6af99d17c 100644 --- a/example/method.json +++ b/example/method.json @@ -1,20 +1,19 @@ { "name": "PW-NCPP (Davidson Diagonalization, Gaussian Smearing)", - "path": "/physical/qm/wf/pw:/physical/qm/wf/psp:/physical/qm/wf/smearing/gaussian:/mathematical/linalg/diag/davidson", + "path": "/qm/wf/pw:/qm/wf/psp/nc?functional=pbe:/qm/wf/smearing/gaussian:/linalg/diag/davidson", "units": [ { "name": "Plane-wave", - "path": "physical/qm/wf/pw", + "path": "/qm/wf/pw", "categories": { "tier1": "qm", "tier2": "wf", "type": "pw" - }, - "flowchartId": "abcdef123456" + } }, { "name": "Norm-conserving PSP", - "path": "physical/qm/wf/psp/nc?functional=pbe", + "path": "/qm/wf/psp/nc?functional=pbe", "categories": { "tier1": "qm", "tier2": "wf", @@ -23,29 +22,26 @@ }, "parameters": { "functional": "pbe" - }, - "flowchartId": "abcdef123457" + } }, { "name": "Gaussian Smearing method", - "path": "physical/qm/wf/smearing/gaussian", + "path": "/qm/wf/smearing/gaussian", "categories": { "tier1": "qm", "tier2": "wf", "type": "smearing", "subtype": "gaussian" - }, - "flowchartId": "abcdef123458" + } }, { "name": "Davidson Diagonalization", - "path": "mathematical/linalg/diag/davidson", + "path": "/linalg/diag/davidson", "categories": { "tier1": "linalg", "tier2": "diag", "type": "davidson" - }, - "flowchartId": "abcdef123459" + } } ] } From 686acfb9dc2c518e4e61573a41d33ffe234f4853 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 26 Apr 2023 16:17:06 -0700 Subject: [PATCH 053/135] chore: create enums without yaml enum tag --- schema/model_mixins/enum_options.yml | 6 +++--- .../pb/qm/dft/mixins/enum_options.yml | 10 ++++----- src/js/scripts/yamlTypes.mjs | 21 ++++++------------- 3 files changed, 14 insertions(+), 23 deletions(-) diff --git a/schema/model_mixins/enum_options.yml b/schema/model_mixins/enum_options.yml index ea1e8403e..a16cc6599 100644 --- a/schema/model_mixins/enum_options.yml +++ b/schema/model_mixins/enum_options.yml @@ -1,12 +1,12 @@ -spinPolarization: !enum +spinPolarization: - none - collinear - non-collinear -dispersionCorrection: !enum +dispersionCorrection: - none - DFT-D2 - DFT-D3 - XDM - TS -hubbardType: !enum +hubbardType: - U diff --git a/schema/models_directory/pb/qm/dft/mixins/enum_options.yml b/schema/models_directory/pb/qm/dft/mixins/enum_options.yml index aa3cb2eb1..c8b150a00 100644 --- a/schema/models_directory/pb/qm/dft/mixins/enum_options.yml +++ b/schema/models_directory/pb/qm/dft/mixins/enum_options.yml @@ -1,10 +1,10 @@ -lda: !enum +lda: - pz -gga: !enum +gga: - pbe -mgga: !enum +mgga: - scan -hybrid: !enum +hybrid: - hse06 -doubleHybrid: !enum +doubleHybrid: - b2plyp diff --git a/src/js/scripts/yamlTypes.mjs b/src/js/scripts/yamlTypes.mjs index 89d43034f..02c84025d 100644 --- a/src/js/scripts/yamlTypes.mjs +++ b/src/js/scripts/yamlTypes.mjs @@ -3,21 +3,9 @@ import fs from "fs/promises"; import yaml from "js-yaml"; import path from "path"; - -const EnumType = new yaml.Type("!enum", { - kind: "sequence", - construct(data) { - return { - enum: data, - }; - }, - represent(object) { - return object.enum; - }, -}); +import lodash from "lodash"; const SCHEMA_DIR = "../../../schema/"; -const yamlSchema = yaml.DEFAULT_SCHEMA.extend([EnumType]); async function walkDir(dir, callback) { const subDirs = await fs.readdir(dir); @@ -35,14 +23,17 @@ async function walkDir(dir, callback) { } await walkDir(SCHEMA_DIR, async (filePath) => { - if (path.extname(filePath) !== ".yml") { + if (path.extname(filePath) !== ".yml" || path.extname(filePath) !== ".yaml") { return; } const outFilename = `${path.basename(filePath, ".yml")}.json`; const dirname = path.dirname(filePath); + const fileContents = await fs.readFile(filePath); - const enumObj = yaml.load(fileContents, { schema: yamlSchema }); + const obj = yaml.load(fileContents); + const enumObj = lodash.mapValues(obj, (value) => ({ enum: value })); + await fs.writeFile( `${path.join(dirname, outFilename)}`, `${JSON.stringify(enumObj, null, 4)}\n`, From bbb0b3f6ff66d181e0fa59c4fb23618a4695253c Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 26 Apr 2023 16:29:50 -0700 Subject: [PATCH 054/135] chore: use synchronous functions from fs --- src/js/scripts/yamlTypes.mjs | 23 +++++++++++------------ 1 file changed, 11 insertions(+), 12 deletions(-) diff --git a/src/js/scripts/yamlTypes.mjs b/src/js/scripts/yamlTypes.mjs index 02c84025d..4ffe91ab2 100644 --- a/src/js/scripts/yamlTypes.mjs +++ b/src/js/scripts/yamlTypes.mjs @@ -1,40 +1,39 @@ /* eslint-disable no-restricted-syntax */ -/* eslint-disable no-await-in-loop */ -import fs from "fs/promises"; +import fs from "fs"; import yaml from "js-yaml"; import path from "path"; import lodash from "lodash"; const SCHEMA_DIR = "../../../schema/"; -async function walkDir(dir, callback) { - const subDirs = await fs.readdir(dir); +function walkDir(dir, callback) { + const subDirs = fs.readdirSync(dir); for (const subDir of subDirs) { const itemPath = path.join(dir, subDir); - const stat = await fs.stat(itemPath); + const stat = fs.statSync(itemPath); if (stat.isDirectory()) { - await walkDir(itemPath, callback); + walkDir(itemPath, callback); } else { - await callback(itemPath); + callback(itemPath); } } } -await walkDir(SCHEMA_DIR, async (filePath) => { - if (path.extname(filePath) !== ".yml" || path.extname(filePath) !== ".yaml") { +walkDir(SCHEMA_DIR, (filePath) => { + if (path.extname(filePath) !== ".yml") { return; } - + console.log(filePath); const outFilename = `${path.basename(filePath, ".yml")}.json`; const dirname = path.dirname(filePath); - const fileContents = await fs.readFile(filePath); + const fileContents = fs.readFileSync(filePath); const obj = yaml.load(fileContents); const enumObj = lodash.mapValues(obj, (value) => ({ enum: value })); - await fs.writeFile( + fs.writeFileSync( `${path.join(dirname, outFilename)}`, `${JSON.stringify(enumObj, null, 4)}\n`, ); From 48d23bcbae6d26d94b4d09da8dbabf390d973622 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 26 Apr 2023 18:21:46 -0700 Subject: [PATCH 055/135] refactor: move model category to separate file --- .../models_directory/pb/qm/category_semp.json | 14 ++++ .../pb/qm/dft/category_ksdft.json | 18 +++++ example/models_directory/pb/qm/dft/ksdft.json | 3 - example/models_directory/pb/qm/semp.json | 22 ------ .../st/det/{ml.json => ml/re.json} | 2 +- schema/models_directory/category_pb.json | 19 +++++ schema/models_directory/category_st.json | 19 +++++ schema/models_directory/pb.json | 23 ------ schema/models_directory/pb/category_qm.json | 20 ++++++ schema/models_directory/pb/qm.json | 23 ------ schema/models_directory/pb/qm/abin.json | 23 ------ .../pb/qm/abin/category_gw.json | 36 ++++++++++ schema/models_directory/pb/qm/abin/gw.json | 71 +++++++------------ .../models_directory/pb/qm/category_abin.json | 20 ++++++ .../models_directory/pb/qm/category_dft.json | 20 ++++++ .../models_directory/pb/qm/category_semp.json | 20 ++++++ schema/models_directory/pb/qm/dft.json | 21 ------ .../pb/qm/dft/category_ksdft.json | 20 ++++++ schema/models_directory/pb/qm/dft/ksdft.json | 35 --------- .../qm/dft/ksdft/category_double_hybrid.json | 20 ++++++ .../pb/qm/dft/ksdft/category_gga.json | 20 ++++++ .../pb/qm/dft/ksdft/category_hybrid.json | 20 ++++++ .../pb/qm/dft/ksdft/category_lda.json | 20 ++++++ .../pb/qm/dft/ksdft/category_mgga.json | 20 ++++++ .../pb/qm/dft/ksdft/double_hybrid.json | 28 +++++--- .../models_directory/pb/qm/dft/ksdft/gga.json | 36 ++++++---- .../pb/qm/dft/ksdft/hybrid.json | 31 +++++--- .../models_directory/pb/qm/dft/ksdft/lda.json | 36 ++++++---- .../pb/qm/dft/ksdft/mgga.json | 36 ++++++---- .../dft/mixins/double_hybrid_functional.json | 11 +-- .../pb/qm/dft/mixins/enum_options.yml | 1 + .../pb/qm/dft/mixins/gga_functional.json | 11 +-- .../pb/qm/dft/mixins/hybrid_functional.json | 11 +-- .../pb/qm/dft/mixins/lda_functional.json | 11 +-- .../pb/qm/dft/mixins/mgga_functional.json | 11 +-- schema/models_directory/pb/qm/semp.json | 21 ------ schema/models_directory/st.json | 23 ------ schema/models_directory/st/category_det.json | 19 +++++ schema/models_directory/st/det.json | 23 ------ .../models_directory/st/det/category_ml.json | 20 ++++++ schema/models_directory/st/det/ml.json | 40 ----------- .../st/det/ml/category_re.json | 20 ++++++ schema/models_directory/st/det/ml/re.json | 16 +++++ 43 files changed, 527 insertions(+), 407 deletions(-) create mode 100644 example/models_directory/pb/qm/category_semp.json create mode 100644 example/models_directory/pb/qm/dft/category_ksdft.json delete mode 100644 example/models_directory/pb/qm/dft/ksdft.json delete mode 100644 example/models_directory/pb/qm/semp.json rename example/models_directory/st/det/{ml.json => ml/re.json} (85%) create mode 100644 schema/models_directory/category_pb.json create mode 100644 schema/models_directory/category_st.json delete mode 100644 schema/models_directory/pb.json create mode 100644 schema/models_directory/pb/category_qm.json delete mode 100644 schema/models_directory/pb/qm.json delete mode 100644 schema/models_directory/pb/qm/abin.json create mode 100644 schema/models_directory/pb/qm/abin/category_gw.json create mode 100644 schema/models_directory/pb/qm/category_abin.json create mode 100644 schema/models_directory/pb/qm/category_dft.json create mode 100644 schema/models_directory/pb/qm/category_semp.json delete mode 100644 schema/models_directory/pb/qm/dft.json create mode 100644 schema/models_directory/pb/qm/dft/category_ksdft.json delete mode 100644 schema/models_directory/pb/qm/dft/ksdft.json create mode 100644 schema/models_directory/pb/qm/dft/ksdft/category_double_hybrid.json create mode 100644 schema/models_directory/pb/qm/dft/ksdft/category_gga.json create mode 100644 schema/models_directory/pb/qm/dft/ksdft/category_hybrid.json create mode 100644 schema/models_directory/pb/qm/dft/ksdft/category_lda.json create mode 100644 schema/models_directory/pb/qm/dft/ksdft/category_mgga.json delete mode 100644 schema/models_directory/pb/qm/semp.json delete mode 100644 schema/models_directory/st.json create mode 100644 schema/models_directory/st/category_det.json delete mode 100644 schema/models_directory/st/det.json create mode 100644 schema/models_directory/st/det/category_ml.json delete mode 100644 schema/models_directory/st/det/ml.json create mode 100644 schema/models_directory/st/det/ml/category_re.json create mode 100644 schema/models_directory/st/det/ml/re.json diff --git a/example/models_directory/pb/qm/category_semp.json b/example/models_directory/pb/qm/category_semp.json new file mode 100644 index 000000000..1d012c4c9 --- /dev/null +++ b/example/models_directory/pb/qm/category_semp.json @@ -0,0 +1,14 @@ +{ + "tier1": { + "name": "physics-based", + "slug": "pb" + }, + "tier2": { + "name": "quantum-mechanical", + "slug": "qm" + }, + "tier3": { + "name": "semi-empirical", + "slug": "semp" + } +} diff --git a/example/models_directory/pb/qm/dft/category_ksdft.json b/example/models_directory/pb/qm/dft/category_ksdft.json new file mode 100644 index 000000000..68d719d60 --- /dev/null +++ b/example/models_directory/pb/qm/dft/category_ksdft.json @@ -0,0 +1,18 @@ +{ + "tier1": { + "name": "physics-based", + "slug": "pb" + }, + "tier2": { + "name": "quantum-mechanical", + "slug": "qm" + }, + "tier3": { + "name": "density functional theory", + "slug": "dft" + }, + "type": { + "name": "Kohn-Sham DFT", + "slug": "ksdft" + } +} diff --git a/example/models_directory/pb/qm/dft/ksdft.json b/example/models_directory/pb/qm/dft/ksdft.json deleted file mode 100644 index 562813f11..000000000 --- a/example/models_directory/pb/qm/dft/ksdft.json +++ /dev/null @@ -1,3 +0,0 @@ -{ - "...": "include(ksdft/lda.json)" -} diff --git a/example/models_directory/pb/qm/semp.json b/example/models_directory/pb/qm/semp.json deleted file mode 100644 index 2919816c1..000000000 --- a/example/models_directory/pb/qm/semp.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "categories": { - "tier1": { - "name": "physics-based", - "slug": "pb" - }, - "tier2": { - "name": "quantum-mechanical", - "slug": "qm" - }, - "tier3": { - "name": "semi-empirical", - "slug": "semp" - } - }, - "parameters": { - - }, - "method": { - "...": "include(../../../method.json)" - } -} diff --git a/example/models_directory/st/det/ml.json b/example/models_directory/st/det/ml/re.json similarity index 85% rename from example/models_directory/st/det/ml.json rename to example/models_directory/st/det/ml/re.json index b48cd8503..356a123a7 100644 --- a/example/models_directory/st/det/ml.json +++ b/example/models_directory/st/det/ml/re.json @@ -1,6 +1,6 @@ { "method": { - "...": "include(../../../methods_directory/regression.json)" + "...": "include(../../../../methods_directory/regression.json)" }, "categories": { "tier1": { diff --git a/schema/models_directory/category_pb.json b/schema/models_directory/category_pb.json new file mode 100644 index 000000000..691d89c34 --- /dev/null +++ b/schema/models_directory/category_pb.json @@ -0,0 +1,19 @@ +{ + "schemaId": "models-directory/category-pb", + "$schema": "http://json-schema.org/draft-04/schema#", + "allOf": [ + { + "$ref": "../core/reusable/categories.json" + } + ], + "properties": { + "tier1": { + "enum": [ + { + "name": "physics-based", + "slug": "pb" + } + ] + } + } +} diff --git a/schema/models_directory/category_st.json b/schema/models_directory/category_st.json new file mode 100644 index 000000000..09f6a9c32 --- /dev/null +++ b/schema/models_directory/category_st.json @@ -0,0 +1,19 @@ +{ + "schemaId": "models-directory/category-st", + "$schema": "http://json-schema.org/draft-04/schema#", + "allOf": [ + { + "$ref": "../core/reusable/categories.json" + } + ], + "properties": { + "tier1": { + "enum": [ + { + "name": "statistical", + "slug": "st" + } + ] + } + } +} diff --git a/schema/models_directory/pb.json b/schema/models_directory/pb.json deleted file mode 100644 index a02cd3982..000000000 --- a/schema/models_directory/pb.json +++ /dev/null @@ -1,23 +0,0 @@ -{ - "schemaId": "models-directory/pb", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../model.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier1": { - "enum": [ - { - "name": "physics-based", - "slug": "pb" - } - ] - } - } - } - } -} diff --git a/schema/models_directory/pb/category_qm.json b/schema/models_directory/pb/category_qm.json new file mode 100644 index 000000000..b29db0f16 --- /dev/null +++ b/schema/models_directory/pb/category_qm.json @@ -0,0 +1,20 @@ +{ + "schemaId": "models-directory/pb/category-qm", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "Quantum mechanical category schema", + "allOf": [ + { + "$ref": "../category_pb.json" + } + ], + "properties": { + "tier2": { + "enum": [ + { + "name": "quantum-mechanical", + "slug": "qm" + } + ] + } + } +} diff --git a/schema/models_directory/pb/qm.json b/schema/models_directory/pb/qm.json deleted file mode 100644 index f6cd8bc5b..000000000 --- a/schema/models_directory/pb/qm.json +++ /dev/null @@ -1,23 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../pb.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier2": { - "enum": [ - { - "name": "quantum-mechanical", - "slug": "qm" - } - ] - } - } - } - } -} diff --git a/schema/models_directory/pb/qm/abin.json b/schema/models_directory/pb/qm/abin.json deleted file mode 100644 index 2fa645704..000000000 --- a/schema/models_directory/pb/qm/abin.json +++ /dev/null @@ -1,23 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/abin", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../qm.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier3": { - "enum": [ - { - "name": "ab-initio", - "slug": "abin" - } - ] - } - } - } - } -} diff --git a/schema/models_directory/pb/qm/abin/category_gw.json b/schema/models_directory/pb/qm/abin/category_gw.json new file mode 100644 index 000000000..98a3c1774 --- /dev/null +++ b/schema/models_directory/pb/qm/abin/category_gw.json @@ -0,0 +1,36 @@ +{ + "schemaId": "models-directory/pb/qm/dft/ksdft/category-gga", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "GW category schema", + "allOf": [ + { + "$ref": "../category_abin.json" + } + ], + "properties": { + "type": { + "enum": [ + { + "name": "GW Approximation", + "slug": "gw" + } + ] + }, + "subtype": { + "enum": [ + { + "name": "G0W0", + "slug": "g0w0" + }, + { + "name": "eigenvalue self-consistent G (evGW0)", + "slug": "evgw0" + }, + { + "name": "eigenvalue self-consistent GW (evGW)", + "slug": "evgw" + } + ] + } + } +} diff --git a/schema/models_directory/pb/qm/abin/gw.json b/schema/models_directory/pb/qm/abin/gw.json index 75be57ec4..03dff0052 100644 --- a/schema/models_directory/pb/qm/abin/gw.json +++ b/schema/models_directory/pb/qm/abin/gw.json @@ -4,64 +4,47 @@ "title": "GW Approximation schema", "allOf": [ { - "$ref": "../abin.json" - } - ], - "oneOf": [ - { - "$ref": "../dft/mixins/lda_functional.json" - }, - { - "$ref": "../dft/mixins/gga_functional.json" - }, - { - "$ref": "../dft/mixins/mgga_functional.json" - } - ], - "anyOf": [ - { - "$ref": "../../../../model_mixins/spin_polarization.json" - }, - { - "$ref": "../../../../model_mixins/spin_orbit_coupling.json" + "$ref": "../../../../model.json" } ], "properties": { "categories": { - "properties": { - "type": { - "enum": [ - { - "name": "GW Approximation", - "slug": "gw" + "$ref": "category_gw.json" + }, + "parameters": { + "allOf": [ + { + "properties": { + "require": { + "description": "Path to mean-field model", + "$ref": "../../../../core/reusable/category_path.json" } - ] + } }, - "subtype": { - "enum": [ + { + "oneOf": [ { - "name": "G0W0", - "slug": "g0w0" + "$ref": "../dft/mixins/lda_functional.json" }, { - "name": "eigenvalue self-consistent G (evGW0)", - "slug": "evgw0" + "$ref": "../dft/mixins/gga_functional.json" }, { - "name": "eigenvalue self-consistent GW (evGW)", - "slug": "evgw" + "$ref": "../dft/mixins/mgga_functional.json" + } + ] + }, + { + "anyOf": [ + { + "$ref": "../../../../model_mixins/spin_polarization.json" + }, + { + "$ref": "../../../../model_mixins/spin_orbit_coupling.json" } ] } - } - }, - "parameters": { - "properties": { - "require": { - "description": "Path to mean-field model", - "$ref": "../../../../core/reusable/category_path.json" - } - } + ] } } } diff --git a/schema/models_directory/pb/qm/category_abin.json b/schema/models_directory/pb/qm/category_abin.json new file mode 100644 index 000000000..8eba67518 --- /dev/null +++ b/schema/models_directory/pb/qm/category_abin.json @@ -0,0 +1,20 @@ +{ + "schemaId": "models-directory/pb/qm/category-abin", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "Ab initio category schema", + "allOf": [ + { + "$ref": "../category_qm.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "ab-initio", + "slug": "abin" + } + ] + } + } +} diff --git a/schema/models_directory/pb/qm/category_dft.json b/schema/models_directory/pb/qm/category_dft.json new file mode 100644 index 000000000..0f594a58d --- /dev/null +++ b/schema/models_directory/pb/qm/category_dft.json @@ -0,0 +1,20 @@ +{ + "schemaId": "models-directory/pb/qm/category-dft", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "Density functional theory category schema", + "allOf": [ + { + "$ref": "../category_qm.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "density functional theory", + "slug": "dft" + } + ] + } + } +} diff --git a/schema/models_directory/pb/qm/category_semp.json b/schema/models_directory/pb/qm/category_semp.json new file mode 100644 index 000000000..af43969e2 --- /dev/null +++ b/schema/models_directory/pb/qm/category_semp.json @@ -0,0 +1,20 @@ +{ + "schemaId": "models-directory/pb/qm/category-semp", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "Semi-empirical category schema", + "allOf": [ + { + "$ref": "../category_qm.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "semi-empirical", + "slug": "semp" + } + ] + } + } +} diff --git a/schema/models_directory/pb/qm/dft.json b/schema/models_directory/pb/qm/dft.json deleted file mode 100644 index 16706a4f3..000000000 --- a/schema/models_directory/pb/qm/dft.json +++ /dev/null @@ -1,21 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../qm.json" - } - ], - "properties": { - "categories": { - "tier3": { - "enum": [ - { - "name": "density functional theory", - "slug": "dft" - } - ] - } - } - } -} diff --git a/schema/models_directory/pb/qm/dft/category_ksdft.json b/schema/models_directory/pb/qm/dft/category_ksdft.json new file mode 100644 index 000000000..23a28cbb1 --- /dev/null +++ b/schema/models_directory/pb/qm/dft/category_ksdft.json @@ -0,0 +1,20 @@ +{ + "schemaId": "models-directory/pb/qm/dft/category-ksdft", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "Kohn-Sham DFT category schema", + "allOf": [ + { + "$ref": "../category_dft.json" + } + ], + "properties": { + "type": { + "enum": [ + { + "name": "Kohn-Sham DFT", + "slug": "ksdft" + } + ] + } + } +} diff --git a/schema/models_directory/pb/qm/dft/ksdft.json b/schema/models_directory/pb/qm/dft/ksdft.json deleted file mode 100644 index baee4fdbf..000000000 --- a/schema/models_directory/pb/qm/dft/ksdft.json +++ /dev/null @@ -1,35 +0,0 @@ -{ - "schemaId": "models-directory/pb/qm/dft/ksdft", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "Kohn-Sham density function theory schema", - "allOf": [ - { - "$ref": "../dft.json" - }, - { - "$ref": "../../../../model_mixins/spin_polarization.json" - } - ], - "anyOf": [ - { - "$ref": "../../../../model_mixins/spin_orbit_coupling.json" - }, - { - "$ref": "../../../../model_mixins/dispersion_correction.json" - } - ], - "properties": { - "categories": { - "properties": { - "type": { - "enum": [ - { - "name": "Kohn-Sham DFT", - "slug": "ksdft" - } - ] - } - } - } - } -} diff --git a/schema/models_directory/pb/qm/dft/ksdft/category_double_hybrid.json b/schema/models_directory/pb/qm/dft/ksdft/category_double_hybrid.json new file mode 100644 index 000000000..b5a18c831 --- /dev/null +++ b/schema/models_directory/pb/qm/dft/ksdft/category_double_hybrid.json @@ -0,0 +1,20 @@ +{ + "schemaId": "models-directory/pb/qm/dft/ksdft/category-double-hybrid", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "DFT double hybrid functional category schema", + "allOf": [ + { + "$ref": "../category_ksdft.json" + } + ], + "properties": { + "subtype": { + "enum": [ + { + "name": "Double hybrid functional", + "slug": "double-hybrid" + } + ] + } + } +} diff --git a/schema/models_directory/pb/qm/dft/ksdft/category_gga.json b/schema/models_directory/pb/qm/dft/ksdft/category_gga.json new file mode 100644 index 000000000..b801f5af0 --- /dev/null +++ b/schema/models_directory/pb/qm/dft/ksdft/category_gga.json @@ -0,0 +1,20 @@ +{ + "schemaId": "models-directory/pb/qm/dft/ksdft/category-gga", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "DFT GGA functional category schema", + "allOf": [ + { + "$ref": "../category_ksdft.json" + } + ], + "properties": { + "subtype": { + "enum": [ + { + "name": "Generalized Gradient Approximation", + "slug": "gga" + } + ] + } + } +} diff --git a/schema/models_directory/pb/qm/dft/ksdft/category_hybrid.json b/schema/models_directory/pb/qm/dft/ksdft/category_hybrid.json new file mode 100644 index 000000000..b204a48b7 --- /dev/null +++ b/schema/models_directory/pb/qm/dft/ksdft/category_hybrid.json @@ -0,0 +1,20 @@ +{ + "schemaId": "models-directory/pb/qm/dft/ksdft/category-hybrid", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "DFT hybrid functional category schema", + "allOf": [ + { + "$ref": "../category_ksdft.json" + } + ], + "properties": { + "subtype": { + "enum": [ + { + "name": "Hybrid functional", + "slug": "hybrid" + } + ] + } + } +} diff --git a/schema/models_directory/pb/qm/dft/ksdft/category_lda.json b/schema/models_directory/pb/qm/dft/ksdft/category_lda.json new file mode 100644 index 000000000..15d6758e8 --- /dev/null +++ b/schema/models_directory/pb/qm/dft/ksdft/category_lda.json @@ -0,0 +1,20 @@ +{ + "schemaId": "models-directory/pb/qm/dft/ksdft/category-lda", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "DFT LDA functional category schema", + "allOf": [ + { + "$ref": "../category_ksdft.json" + } + ], + "properties": { + "subtype": { + "enum": [ + { + "name": "Local Density Approximation", + "slug": "lda" + } + ] + } + } +} diff --git a/schema/models_directory/pb/qm/dft/ksdft/category_mgga.json b/schema/models_directory/pb/qm/dft/ksdft/category_mgga.json new file mode 100644 index 000000000..80d1c4ba3 --- /dev/null +++ b/schema/models_directory/pb/qm/dft/ksdft/category_mgga.json @@ -0,0 +1,20 @@ +{ + "schemaId": "models-directory/pb/qm/dft/ksdft/category-lda", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "DFT meta-GGA functional category schema", + "allOf": [ + { + "$ref": "../category_ksdft.json" + } + ], + "properties": { + "subtype": { + "enum": [ + { + "name": "Meta Generalized Gradient Approximation", + "slug": "mgga" + } + ] + } + } +} diff --git a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid.json b/schema/models_directory/pb/qm/dft/ksdft/double_hybrid.json index 86b580996..3be55c230 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid.json +++ b/schema/models_directory/pb/qm/dft/ksdft/double_hybrid.json @@ -4,24 +4,32 @@ "title": "Hybrid functional model schema", "allOf": [ { - "$ref": "../ksdft.json" - }, - { - "$ref": "../mixins/double_hybrid_functional.json" + "$ref": "../../../../../model.json" } ], "properties": { "categories": { - "properties": { - "subtype": { - "enum": [ + "$ref": "category_double_hybrid.json" + }, + "parameters": { + "allOf": [ + { + "$ref": "../mixins/double_hybrid_functional.json" + }, + { + "anyOf": [ + { + "$ref": "../../../../../model_mixins/spin_orbit_coupling.json" + }, + { + "$ref": "../../../../../model_mixins/dispersion_correction.json" + }, { - "name": "Double hybrid functional", - "slug": "double-hybrid" + "$ref": "../../../../../model_mixins/spin_polarization.json" } ] } - } + ] } } } diff --git a/schema/models_directory/pb/qm/dft/ksdft/gga.json b/schema/models_directory/pb/qm/dft/ksdft/gga.json index 35e1710e0..ee7c49bf9 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/gga.json +++ b/schema/models_directory/pb/qm/dft/ksdft/gga.json @@ -4,29 +4,35 @@ "title": "Generalized Gradient Approximation model schema", "allOf": [ { - "$ref": "../ksdft.json" - }, - { - "$ref": "../mixins/gga_functional.json" - } - ], - "anyOf": [ - { - "$ref": "../../../../../model_mixins/hubbard.json" + "$ref": "../../../../../model.json" } ], "properties": { "categories": { - "properties": { - "subtype": { - "enum": [ + "$ref": "category_gga.json" + }, + "parameters": { + "allOf": [ + { + "$ref": "../mixins/gga_functional.json" + }, + { + "anyOf": [ + { + "$ref": "../../../../../model_mixins/spin_orbit_coupling.json" + }, + { + "$ref": "../../../../../model_mixins/dispersion_correction.json" + }, + { + "$ref": "../../../../../model_mixins/spin_polarization.json" + }, { - "name": "Generalized Gradient Approximation", - "slug": "gga" + "$ref": "../../../../../model_mixins/hubbard.json" } ] } - } + ] } } } diff --git a/schema/models_directory/pb/qm/dft/ksdft/hybrid.json b/schema/models_directory/pb/qm/dft/ksdft/hybrid.json index bd5e737a7..9a3aa402c 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/hybrid.json +++ b/schema/models_directory/pb/qm/dft/ksdft/hybrid.json @@ -4,24 +4,35 @@ "title": "Hybrid functional model schema", "allOf": [ { - "$ref": "../ksdft.json" - }, - { - "$ref": "../mixins/hybrid_functional.json" + "$ref": "../../../../../model.json" } ], "properties": { "categories": { - "properties": { - "subtype": { - "enum": [ + "$ref": "category_hybrid.json" + }, + "parameters": { + "allOf": [ + { + "$ref": "../mixins/hybrid_functional.json" + }, + { + "anyOf": [ + { + "$ref": "../../../../../model_mixins/spin_orbit_coupling.json" + }, + { + "$ref": "../../../../../model_mixins/dispersion_correction.json" + }, + { + "$ref": "../../../../../model_mixins/spin_polarization.json" + }, { - "name": "Hybrid functional", - "slug": "hybrid" + "$ref": "../../../../../model_mixins/hubbard.json" } ] } - } + ] } } } diff --git a/schema/models_directory/pb/qm/dft/ksdft/lda.json b/schema/models_directory/pb/qm/dft/ksdft/lda.json index 0cafffbb6..14125980b 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/lda.json +++ b/schema/models_directory/pb/qm/dft/ksdft/lda.json @@ -4,29 +4,35 @@ "title": "Local Density Approximation model schema", "allOf": [ { - "$ref": "../ksdft.json" - }, - { - "$ref": "../mixins/lda_functional.json" - } - ], - "anyOf": [ - { - "$ref": "../../../../../model_mixins/hubbard.json" + "$ref": "../../../../../model.json" } ], "properties": { "categories": { - "properties": { - "subtype": { - "enum": [ + "$ref": "category_lda.json" + }, + "parameters": { + "allOf": [ + { + "$ref": "../mixins/lda_functional.json" + }, + { + "anyOf": [ + { + "$ref": "../../../../../model_mixins/spin_orbit_coupling.json" + }, + { + "$ref": "../../../../../model_mixins/dispersion_correction.json" + }, + { + "$ref": "../../../../../model_mixins/spin_polarization.json" + }, { - "name": "Local Density Approximation", - "slug": "lda" + "$ref": "../../../../../model_mixins/hubbard.json" } ] } - } + ] } } } diff --git a/schema/models_directory/pb/qm/dft/ksdft/mgga.json b/schema/models_directory/pb/qm/dft/ksdft/mgga.json index 212717aac..b4307e1c7 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/mgga.json +++ b/schema/models_directory/pb/qm/dft/ksdft/mgga.json @@ -4,29 +4,35 @@ "title": "Meta Generalized Gradient Approximation model schema", "allOf": [ { - "$ref": "../ksdft.json" - }, - { - "$ref": "../mixins/mgga_functional.json" - } - ], - "anyOf": [ - { - "$ref": "../../../../../model_mixins/hubbard.json" + "$ref": "../../../../../model.json" } ], "properties": { "categories": { - "properties": { - "subtype": { - "enum": [ + "$ref": "category_mgga.json" + }, + "parameters": { + "allOf": [ + { + "$ref": "../mixins/mgga_functional.json" + }, + { + "anyOf": [ + { + "$ref": "../../../../../model_mixins/spin_orbit_coupling.json" + }, + { + "$ref": "../../../../../model_mixins/dispersion_correction.json" + }, + { + "$ref": "../../../../../model_mixins/spin_polarization.json" + }, { - "name": "Meta Generalized Gradient Approximation", - "slug": "mgga" + "$ref": "../../../../../model_mixins/hubbard.json" } ] } - } + ] } } } diff --git a/schema/models_directory/pb/qm/dft/mixins/double_hybrid_functional.json b/schema/models_directory/pb/qm/dft/mixins/double_hybrid_functional.json index 65dcfcf89..025e8523e 100644 --- a/schema/models_directory/pb/qm/dft/mixins/double_hybrid_functional.json +++ b/schema/models_directory/pb/qm/dft/mixins/double_hybrid_functional.json @@ -3,14 +3,9 @@ "$schema": "http://json-schema.org/draft-04/schema#", "type": "object", "properties": { - "parameters": { - "type": "object", - "properties": { - "functional": { - "type": "string", - "$ref": "./enum_options.json#/doubleHybrid" - } - } + "functional": { + "type": "string", + "$ref": "./enum_options.json#/doubleHybrid" } } } diff --git a/schema/models_directory/pb/qm/dft/mixins/enum_options.yml b/schema/models_directory/pb/qm/dft/mixins/enum_options.yml index c8b150a00..feabc99fb 100644 --- a/schema/models_directory/pb/qm/dft/mixins/enum_options.yml +++ b/schema/models_directory/pb/qm/dft/mixins/enum_options.yml @@ -1,3 +1,4 @@ +# Collection of DFT functional slugs sorted by DFT rung lda: - pz gga: diff --git a/schema/models_directory/pb/qm/dft/mixins/gga_functional.json b/schema/models_directory/pb/qm/dft/mixins/gga_functional.json index 9b72f90ac..619f54498 100644 --- a/schema/models_directory/pb/qm/dft/mixins/gga_functional.json +++ b/schema/models_directory/pb/qm/dft/mixins/gga_functional.json @@ -3,14 +3,9 @@ "$schema": "http://json-schema.org/draft-04/schema#", "type": "object", "properties": { - "parameters": { - "type": "object", - "properties": { - "functional": { - "type": "string", - "$ref": "./enum_options.json#/gga" - } - } + "functional": { + "type": "string", + "$ref": "./enum_options.json#/gga" } } } diff --git a/schema/models_directory/pb/qm/dft/mixins/hybrid_functional.json b/schema/models_directory/pb/qm/dft/mixins/hybrid_functional.json index 2dcb5a021..e0b253112 100644 --- a/schema/models_directory/pb/qm/dft/mixins/hybrid_functional.json +++ b/schema/models_directory/pb/qm/dft/mixins/hybrid_functional.json @@ -3,14 +3,9 @@ "$schema": "http://json-schema.org/draft-04/schema#", "type": "object", "properties": { - "parameters": { - "type": "object", - "properties": { - "functional": { - "type": "string", - "$ref": "./enum_options.json#/hybrid" - } - } + "functional": { + "type": "string", + "$ref": "./enum_options.json#/hybrid" } } } diff --git a/schema/models_directory/pb/qm/dft/mixins/lda_functional.json b/schema/models_directory/pb/qm/dft/mixins/lda_functional.json index 0647239ef..e688072c3 100644 --- a/schema/models_directory/pb/qm/dft/mixins/lda_functional.json +++ b/schema/models_directory/pb/qm/dft/mixins/lda_functional.json @@ -3,14 +3,9 @@ "$schema": "http://json-schema.org/draft-04/schema#", "type": "object", "properties": { - "parameters": { - "type": "object", - "properties": { - "functional": { - "type": "string", - "$ref": "./enum_options.json#/lda" - } - } + "functional": { + "type": "string", + "$ref": "./enum_options.json#/lda" } } } diff --git a/schema/models_directory/pb/qm/dft/mixins/mgga_functional.json b/schema/models_directory/pb/qm/dft/mixins/mgga_functional.json index ae5dbf260..b664aaec4 100644 --- a/schema/models_directory/pb/qm/dft/mixins/mgga_functional.json +++ b/schema/models_directory/pb/qm/dft/mixins/mgga_functional.json @@ -3,14 +3,9 @@ "$schema": "http://json-schema.org/draft-04/schema#", "type": "object", "properties": { - "parameters": { - "type": "object", - "properties": { - "functional": { - "type": "string", - "$ref": "./enum_options.json#/mgga" - } - } + "functional": { + "type": "string", + "$ref": "./enum_options.json#/mgga" } } } diff --git a/schema/models_directory/pb/qm/semp.json b/schema/models_directory/pb/qm/semp.json deleted file mode 100644 index ebfabd50a..000000000 --- a/schema/models_directory/pb/qm/semp.json +++ /dev/null @@ -1,21 +0,0 @@ - { - "schemaId": "models-directory/pb/qm/semp", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../qm.json" - } - ], - "properties": { - "categories": { - "tier3": { - "enum": [ - { - "name": "semi-empirical", - "slug": "semp" - } - ] - } - } - } -} diff --git a/schema/models_directory/st.json b/schema/models_directory/st.json deleted file mode 100644 index 81e51247d..000000000 --- a/schema/models_directory/st.json +++ /dev/null @@ -1,23 +0,0 @@ -{ - "schemaId": "models-directory/st", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../model.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier1": { - "enum": [ - { - "name": "statistical", - "slug": "st" - } - ] - } - } - } - } -} diff --git a/schema/models_directory/st/category_det.json b/schema/models_directory/st/category_det.json new file mode 100644 index 000000000..116201e6e --- /dev/null +++ b/schema/models_directory/st/category_det.json @@ -0,0 +1,19 @@ +{ + "schemaId": "models-directory/st/category-det", + "$schema": "http://json-schema.org/draft-04/schema#", + "allOf": [ + { + "$ref": "../category_st.json" + } + ], + "properties": { + "tier2": { + "enum": [ + { + "name": "deterministic", + "slug": "det" + } + ] + } + } +} diff --git a/schema/models_directory/st/det.json b/schema/models_directory/st/det.json deleted file mode 100644 index 06c2b73a9..000000000 --- a/schema/models_directory/st/det.json +++ /dev/null @@ -1,23 +0,0 @@ -{ - "schemaId": "models-directory/st/det", - "$schema": "http://json-schema.org/draft-04/schema#", - "allOf": [ - { - "$ref": "../st.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier2": { - "enum": [ - { - "name": "deterministic", - "slug": "det" - } - ] - } - } - } - } -} diff --git a/schema/models_directory/st/det/category_ml.json b/schema/models_directory/st/det/category_ml.json new file mode 100644 index 000000000..cd150b082 --- /dev/null +++ b/schema/models_directory/st/det/category_ml.json @@ -0,0 +1,20 @@ +{ + "schemaId": "models-directory/st/det/category-ml", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "machine learning model schema", + "allOf": [ + { + "$ref": "../category_det.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "machine learning", + "slug": "ml" + } + ] + } + } +} diff --git a/schema/models_directory/st/det/ml.json b/schema/models_directory/st/det/ml.json deleted file mode 100644 index 3ea569587..000000000 --- a/schema/models_directory/st/det/ml.json +++ /dev/null @@ -1,40 +0,0 @@ -{ - "schemaId": "models-directory/st/det/ml", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "machine learning model schema", - "description": "machine learning model type/subtype schema", - "allOf": [ - { - "$ref": "../det.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier3": { - "enum": [ - { - "name": "machine learning", - "slug": "ml" - } - ] - }, - "type": { - "enum": [ - { - "name": "regression", - "slug": "re" - } - ] - } - } - }, - "method": { - "oneOf": [ - { - "$ref": "../../../methods_directory/regression.json" - } - ] - } - } -} diff --git a/schema/models_directory/st/det/ml/category_re.json b/schema/models_directory/st/det/ml/category_re.json new file mode 100644 index 000000000..6986e501a --- /dev/null +++ b/schema/models_directory/st/det/ml/category_re.json @@ -0,0 +1,20 @@ +{ + "schemaId": "models-directory/st/det/ml/category-re", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "regression category schema", + "allOf": [ + { + "$ref": "../category_ml.json" + } + ], + "properties": { + "type": { + "enum": [ + { + "name": "regression", + "slug": "re" + } + ] + } + } +} diff --git a/schema/models_directory/st/det/ml/re.json b/schema/models_directory/st/det/ml/re.json new file mode 100644 index 000000000..5bab4c746 --- /dev/null +++ b/schema/models_directory/st/det/ml/re.json @@ -0,0 +1,16 @@ +{ + "schemaId": "models-directory/st/det/ml/re", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "machine learning model schema", + "description": "machine learning model type/subtype schema", + "allOf": [ + { + "$ref": "../../../../model.json" + } + ], + "properties": { + "categories": { + "$ref": "./re.json" + } + } +} From db52535ba7a2829776d625167a7af62c2229c1fc Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 26 Apr 2023 19:11:04 -0700 Subject: [PATCH 056/135] chore: adjust schemaId + cleanup format --- schema/models_directory/pb/qm/abin/category_gw.json | 2 +- schema/models_directory/pb/qm/dft/ksdft/category_mgga.json | 2 +- schema/models_directory/st/det/ml/re.json | 2 +- schema/property/source.json | 1 - 4 files changed, 3 insertions(+), 4 deletions(-) diff --git a/schema/models_directory/pb/qm/abin/category_gw.json b/schema/models_directory/pb/qm/abin/category_gw.json index 98a3c1774..255083bee 100644 --- a/schema/models_directory/pb/qm/abin/category_gw.json +++ b/schema/models_directory/pb/qm/abin/category_gw.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/category-gga", + "schemaId": "models-directory/pb/qm/abin/category-gw", "$schema": "http://json-schema.org/draft-04/schema#", "title": "GW category schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/ksdft/category_mgga.json b/schema/models_directory/pb/qm/dft/ksdft/category_mgga.json index 80d1c4ba3..85ff77a84 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/category_mgga.json +++ b/schema/models_directory/pb/qm/dft/ksdft/category_mgga.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/category-lda", + "schemaId": "models-directory/pb/qm/dft/ksdft/category-mgga", "$schema": "http://json-schema.org/draft-04/schema#", "title": "DFT meta-GGA functional category schema", "allOf": [ diff --git a/schema/models_directory/st/det/ml/re.json b/schema/models_directory/st/det/ml/re.json index 5bab4c746..60f1b08b8 100644 --- a/schema/models_directory/st/det/ml/re.json +++ b/schema/models_directory/st/det/ml/re.json @@ -10,7 +10,7 @@ ], "properties": { "categories": { - "$ref": "./re.json" + "$ref": "category_re.json" } } } diff --git a/schema/property/source.json b/schema/property/source.json index 00a128c68..544a29938 100644 --- a/schema/property/source.json +++ b/schema/property/source.json @@ -21,7 +21,6 @@ "$ref": "../core/reference/experiment.json" } ] - } } } From 9c218f2f1dca575d535444a9160a848fdb2a3e65 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 26 Apr 2023 19:11:56 -0700 Subject: [PATCH 057/135] chore: remove nested property definition --- schema/model_mixins/dispersion_correction.json | 11 +++-------- schema/model_mixins/hubbard.json | 11 +++-------- schema/model_mixins/spin_orbit_coupling.json | 9 ++------- schema/model_mixins/spin_polarization.json | 11 +++-------- 4 files changed, 11 insertions(+), 31 deletions(-) diff --git a/schema/model_mixins/dispersion_correction.json b/schema/model_mixins/dispersion_correction.json index 6937f55a8..163ae191c 100644 --- a/schema/model_mixins/dispersion_correction.json +++ b/schema/model_mixins/dispersion_correction.json @@ -3,14 +3,9 @@ "$schema": "http://json-schema.org/draft-04/schema#", "type": "object", "properties": { - "parameters": { - "type": "object", - "properties": { - "dispersionCorrection": { - "type": "string", - "$ref": "./enum_options.json#/dispersionCorrection" - } - } + "dispersionCorrection": { + "type": "string", + "$ref": "./enum_options.json#/dispersionCorrection" } } } diff --git a/schema/model_mixins/hubbard.json b/schema/model_mixins/hubbard.json index 0b1f2f949..0ff4bcd70 100644 --- a/schema/model_mixins/hubbard.json +++ b/schema/model_mixins/hubbard.json @@ -3,14 +3,9 @@ "$schema": "http://json-schema.org/draft-04/schema#", "type": "object", "properties": { - "parameters": { - "type": "object", - "properties": { - "hubbardType": { - "type": "string", - "$ref": "./enum_options.json#/hubbardType" - } - } + "hubbardType": { + "type": "string", + "$ref": "./enum_options.json#/hubbardType" } } } diff --git a/schema/model_mixins/spin_orbit_coupling.json b/schema/model_mixins/spin_orbit_coupling.json index 763aff09d..4138b6313 100644 --- a/schema/model_mixins/spin_orbit_coupling.json +++ b/schema/model_mixins/spin_orbit_coupling.json @@ -3,13 +3,8 @@ "$schema": "http://json-schema.org/draft-04/schema#", "type": "object", "properties": { - "parameters": { - "type": "object", - "properties": { - "spinOrbitCoupling": { - "type": "boolean" - } - } + "spinOrbitCoupling": { + "type": "boolean" } } } diff --git a/schema/model_mixins/spin_polarization.json b/schema/model_mixins/spin_polarization.json index 296f85b5a..fc0c1772a 100644 --- a/schema/model_mixins/spin_polarization.json +++ b/schema/model_mixins/spin_polarization.json @@ -3,14 +3,9 @@ "$schema": "http://json-schema.org/draft-04/schema#", "type": "object", "properties": { - "parameters": { - "type": "object", - "properties": { - "spinPolarization": { - "type": "string", - "$ref": "./enum_options.json#/spinPolarization" - } - } + "spinPolarization": { + "type": "string", + "$ref": "./enum_options.json#/spinPolarization" } } } From 693e1154a555a9f7f2fb5a99add54c19fdb90b79 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Thu, 27 Apr 2023 10:23:49 -0700 Subject: [PATCH 058/135] chore: rename enums script --- src/js/scripts/{yamlTypes.mjs => createEnumsFromYaml.mjs} | 0 1 file changed, 0 insertions(+), 0 deletions(-) rename src/js/scripts/{yamlTypes.mjs => createEnumsFromYaml.mjs} (100%) diff --git a/src/js/scripts/yamlTypes.mjs b/src/js/scripts/createEnumsFromYaml.mjs similarity index 100% rename from src/js/scripts/yamlTypes.mjs rename to src/js/scripts/createEnumsFromYaml.mjs From 94f32ff1ef89bf0bc008b165c41e8e2992ecd5e5 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Thu, 27 Apr 2023 10:36:15 -0700 Subject: [PATCH 059/135] chore: remove method unit base with flowchartId --- schema/method.json | 2 +- schema/method_units/unit_base_referable.json | 14 -------------- 2 files changed, 1 insertion(+), 15 deletions(-) delete mode 100644 schema/method_units/unit_base_referable.json diff --git a/schema/method.json b/schema/method.json index ed13ac465..2b8e86438 100644 --- a/schema/method.json +++ b/schema/method.json @@ -17,7 +17,7 @@ "units": { "type": "array", "items": { - "$ref": "method_units/unit_base_referable.json" + "$ref": "method_units/unit_base.json" } } }, diff --git a/schema/method_units/unit_base_referable.json b/schema/method_units/unit_base_referable.json deleted file mode 100644 index 46eda072a..000000000 --- a/schema/method_units/unit_base_referable.json +++ /dev/null @@ -1,14 +0,0 @@ -{ - "schemaId": "method_units/unit_base_referable", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "referable unit method schema (base)", - "description": "Referable unit method used for database storage", - "allOf": [ - { - "$ref": "unit_base.json" - }, - { - "$ref": "../core/primitive/linked_list/base_node.json#/definitions/flowchart-id" - } - ] -} From 3f3dc00168cb67697c18eb84dff260fa26c169aa Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Thu, 27 Apr 2023 11:05:07 -0700 Subject: [PATCH 060/135] refactor: separate categories for physical method units --- .../qm/wf/{ao.json => ao/dunning.json} | 0 schema/method_units/physical/category_qm.json | 18 ++++++++++++++ schema/method_units/physical/qm.json | 22 ----------------- .../method_units/physical/qm/category_wf.json | 18 ++++++++++++++ schema/method_units/physical/qm/wf.json | 22 ----------------- schema/method_units/physical/qm/wf/ao.json | 22 ----------------- .../physical/qm/wf/ao/category_dunning.json | 17 +++++++++++++ .../physical/qm/wf/ao/category_other.json | 17 +++++++++++++ .../physical/qm/wf/ao/category_pople.json | 17 +++++++++++++ .../physical/qm/wf/ao/dunning.json | 24 +++++++++---------- .../method_units/physical/qm/wf/ao/other.json | 24 +++++++++---------- .../method_units/physical/qm/wf/ao/pople.json | 24 +++++++++---------- .../physical/qm/wf/category_ao.json | 18 ++++++++++++++ .../physical/qm/wf/category_psp.json | 18 ++++++++++++++ .../physical/qm/wf/category_pw.json | 19 +++++++++++++++ .../physical/qm/wf/category_smearing.json | 22 +++++++++++++++++ .../physical/qm/wf/category_tetrahedron.json | 21 ++++++++++++++++ schema/method_units/physical/qm/wf/psp.json | 14 ++++------- schema/method_units/physical/qm/wf/pw.json | 11 ++++----- .../method_units/physical/qm/wf/smearing.json | 16 +++---------- .../physical/qm/wf/tetrahedron.json | 16 +++---------- 21 files changed, 235 insertions(+), 145 deletions(-) rename example/method_units/physical/qm/wf/{ao.json => ao/dunning.json} (100%) create mode 100644 schema/method_units/physical/category_qm.json delete mode 100644 schema/method_units/physical/qm.json create mode 100644 schema/method_units/physical/qm/category_wf.json delete mode 100644 schema/method_units/physical/qm/wf.json delete mode 100644 schema/method_units/physical/qm/wf/ao.json create mode 100644 schema/method_units/physical/qm/wf/ao/category_dunning.json create mode 100644 schema/method_units/physical/qm/wf/ao/category_other.json create mode 100644 schema/method_units/physical/qm/wf/ao/category_pople.json create mode 100644 schema/method_units/physical/qm/wf/category_ao.json create mode 100644 schema/method_units/physical/qm/wf/category_psp.json create mode 100644 schema/method_units/physical/qm/wf/category_pw.json create mode 100644 schema/method_units/physical/qm/wf/category_smearing.json create mode 100644 schema/method_units/physical/qm/wf/category_tetrahedron.json diff --git a/example/method_units/physical/qm/wf/ao.json b/example/method_units/physical/qm/wf/ao/dunning.json similarity index 100% rename from example/method_units/physical/qm/wf/ao.json rename to example/method_units/physical/qm/wf/ao/dunning.json diff --git a/schema/method_units/physical/category_qm.json b/schema/method_units/physical/category_qm.json new file mode 100644 index 000000000..72c1c1e72 --- /dev/null +++ b/schema/method_units/physical/category_qm.json @@ -0,0 +1,18 @@ +{ + "schemaId": "method-units/physical/category-qm", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Quantum-Mechanical method category schema", + "allOf": [ + { + "$ref": "../../core/reusable/categories.json" + } + ], + "properties": { + "tier1": { + "description": "quantum-mechanical", + "enum": [ + "qm" + ] + } + } +} diff --git a/schema/method_units/physical/qm.json b/schema/method_units/physical/qm.json deleted file mode 100644 index 0e9a92b37..000000000 --- a/schema/method_units/physical/qm.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "schemaId": "method_units/physical/qm", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Quantum-Mechanical methods", - "allOf": [ - { - "$ref": "../unit_base.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier1": { - "description": "quantum-mechanical", - "enum": [ - "qm" - ] - } - } - } - } -} diff --git a/schema/method_units/physical/qm/category_wf.json b/schema/method_units/physical/qm/category_wf.json new file mode 100644 index 000000000..82ae29525 --- /dev/null +++ b/schema/method_units/physical/qm/category_wf.json @@ -0,0 +1,18 @@ +{ + "schemaId": "method-units/physical/qm/category-wf", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Methods related to wave functions", + "allOf": [ + { + "$ref": "../category_qm.json" + } + ], + "properties": { + "tier2": { + "description": "wave functions", + "enum": [ + "wf" + ] + } + } +} diff --git a/schema/method_units/physical/qm/wf.json b/schema/method_units/physical/qm/wf.json deleted file mode 100644 index e37c6cfd9..000000000 --- a/schema/method_units/physical/qm/wf.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "schemaId": "method_units/physical/qm/wf", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Methods related to wave functions", - "allOf": [ - { - "$ref": "../qm.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier2": { - "description": "wave functions", - "enum": [ - "wf" - ] - } - } - } - } -} diff --git a/schema/method_units/physical/qm/wf/ao.json b/schema/method_units/physical/qm/wf/ao.json deleted file mode 100644 index 6164ba33b..000000000 --- a/schema/method_units/physical/qm/wf/ao.json +++ /dev/null @@ -1,22 +0,0 @@ -{ - "schemaId": "method_units/physical/qm/wf/ao", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Approximating the electronic wave function with a atomic orbital basis", - "allOf": [ - { - "$ref": "../wf.json" - } - ], - "properties": { - "categories": { - "properties": { - "type": { - "$ref": "./enum_options.json#/atomicOrbital" - }, - "subtype": { - "$ref": "./enum_options.json#/aoTypes" - } - } - } - } -} diff --git a/schema/method_units/physical/qm/wf/ao/category_dunning.json b/schema/method_units/physical/qm/wf/ao/category_dunning.json new file mode 100644 index 000000000..46859f18d --- /dev/null +++ b/schema/method_units/physical/qm/wf/ao/category_dunning.json @@ -0,0 +1,17 @@ +{ + "schemaId": "method-units/physical/qm/wf/ao/category-dunning", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Dunning correlation-consistent basis set category schema", + "allOf": [ + { + "$ref": "../category_ao.json" + } + ], + "properties": { + "subtype": { + "enum": [ + "dunning" + ] + } + } +} diff --git a/schema/method_units/physical/qm/wf/ao/category_other.json b/schema/method_units/physical/qm/wf/ao/category_other.json new file mode 100644 index 000000000..ced7769b9 --- /dev/null +++ b/schema/method_units/physical/qm/wf/ao/category_other.json @@ -0,0 +1,17 @@ +{ + "schemaId": "method-units/physical/qm/wf/ao/category-other", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Other (neither Pople nor Dunning) basis set category schema", + "allOf": [ + { + "$ref": "../category_ao.json" + } + ], + "properties": { + "subtype": { + "enum": [ + "other" + ] + } + } +} diff --git a/schema/method_units/physical/qm/wf/ao/category_pople.json b/schema/method_units/physical/qm/wf/ao/category_pople.json new file mode 100644 index 000000000..2971e94d5 --- /dev/null +++ b/schema/method_units/physical/qm/wf/ao/category_pople.json @@ -0,0 +1,17 @@ +{ + "schemaId": "method-units/physical/qm/wf/ao/category-pople", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Pople basis set category schema", + "allOf": [ + { + "$ref": "../category_ao.json" + } + ], + "properties": { + "subtype": { + "enum": [ + "pople" + ] + } + } +} diff --git a/schema/method_units/physical/qm/wf/ao/dunning.json b/schema/method_units/physical/qm/wf/ao/dunning.json index 3ab0470fc..e430e0856 100644 --- a/schema/method_units/physical/qm/wf/ao/dunning.json +++ b/schema/method_units/physical/qm/wf/ao/dunning.json @@ -1,26 +1,26 @@ { - "schemaId": "method_units/physical/qm/wf/ao/pople", + "schemaId": "method-units/physical/qm/wf/ao/dunning", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Dunning correlation-consistent basis set unit method", "allOf": [ { - "$ref": "../ao.json" + "$ref": "../../../../unit_base.json" } ], "properties": { "categories": { - "properties": { - "subtype": { - "enum": [ - "dunning" - ] - } - } + "$ref": "category_dunning.json" }, "parameters": { - "basisSlug": { - "$ref": "./enum_options.json#/dunningAoBasis" - } + "allOf": [ + { + "properties": { + "basisSlug": { + "$ref": "./enum_options.json#/dunningAoBasis" + } + } + } + ] } } } diff --git a/schema/method_units/physical/qm/wf/ao/other.json b/schema/method_units/physical/qm/wf/ao/other.json index 090d38724..383fe562c 100644 --- a/schema/method_units/physical/qm/wf/ao/other.json +++ b/schema/method_units/physical/qm/wf/ao/other.json @@ -1,26 +1,26 @@ { - "schemaId": "method_units/physical/qm/wf/ao/other", + "schemaId": "method-units/physical/qm/wf/ao/other", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Other (neither Pople nor Dunning) basis set unit method", "allOf": [ { - "$ref": "../ao.json" + "$ref": "../../../../unit_base.json" } ], "properties": { "categories": { - "properties": { - "subtype": { - "enum": [ - "other" - ] - } - } + "$ref": "category_other.json" }, "parameters": { - "basisSlug": { - "$ref": "./enum_options.json#/otherAoBasis" - } + "allOf": [ + { + "properties": { + "basisSlug": { + "$ref": "./enum_options.json#/otherAoBasis" + } + } + } + ] } } } diff --git a/schema/method_units/physical/qm/wf/ao/pople.json b/schema/method_units/physical/qm/wf/ao/pople.json index 46ee0505e..bc2e2b388 100644 --- a/schema/method_units/physical/qm/wf/ao/pople.json +++ b/schema/method_units/physical/qm/wf/ao/pople.json @@ -1,26 +1,26 @@ { - "schemaId": "method_units/physical/qm/wf/ao/pople", + "schemaId": "method-units/physical/qm/wf/ao/pople", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Pople basis set unit method", "allOf": [ { - "$ref": "../ao.json" + "$ref": "../../../../unit_base.json" } ], "properties": { "categories": { - "properties": { - "subtype": { - "enum": [ - "pople" - ] - } - } + "$ref": "category_pople.json" }, "parameters": { - "basisSlug": { - "$ref": "./enum_options.json#/popleAoBasis" - } + "allOf": [ + { + "properties": { + "basisSlug": { + "$ref": "./enum_options.json#/popleAoBasis" + } + } + } + ] } } } diff --git a/schema/method_units/physical/qm/wf/category_ao.json b/schema/method_units/physical/qm/wf/category_ao.json new file mode 100644 index 000000000..c3b94c376 --- /dev/null +++ b/schema/method_units/physical/qm/wf/category_ao.json @@ -0,0 +1,18 @@ +{ + "schemaId": "method-units/physical/qm/wf/category-ao", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Approximating the electronic wave function with a atomic orbital basis", + "allOf": [ + { + "$ref": "../category_wf.json" + } + ], + "properties": { + "type": { + "$ref": "./enum_options.json#/atomicOrbital" + }, + "subtype": { + "$ref": "./enum_options.json#/aoTypes" + } + } +} diff --git a/schema/method_units/physical/qm/wf/category_psp.json b/schema/method_units/physical/qm/wf/category_psp.json new file mode 100644 index 000000000..fc83e3fcd --- /dev/null +++ b/schema/method_units/physical/qm/wf/category_psp.json @@ -0,0 +1,18 @@ +{ + "schemaId": "method-units/physical/qm/wf/category-psp", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Pseudopotential category schema", + "allOf": [ + { + "$ref": "../category_wf.json" + } + ], + "properties": { + "type": { + "$ref": "./enum_options.json#/pseudization" + }, + "subtype": { + "$ref": "./enum_options.json#/pseudoSubtypes" + } + } +} diff --git a/schema/method_units/physical/qm/wf/category_pw.json b/schema/method_units/physical/qm/wf/category_pw.json new file mode 100644 index 000000000..2d1457cc5 --- /dev/null +++ b/schema/method_units/physical/qm/wf/category_pw.json @@ -0,0 +1,19 @@ +{ + "schemaId": "method-units/physical/qm/wf/category-pw", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Plane wave catgeory schema", + "allOf": [ + { + "$ref": "../category_wf.json" + } + ], + "properties": { + "categories": { + "properties": { + "type": { + "$ref": "./enum_options.json#/planewave" + } + } + } + } +} diff --git a/schema/method_units/physical/qm/wf/category_smearing.json b/schema/method_units/physical/qm/wf/category_smearing.json new file mode 100644 index 000000000..a61ef0ba3 --- /dev/null +++ b/schema/method_units/physical/qm/wf/category_smearing.json @@ -0,0 +1,22 @@ +{ + "schemaId": "method-units/physical/qm/wf/category-smearing", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "Smearing methods category schema", + "description": "Approximating Heaviside step function with smooth function", + "allOf": [ + { + "$ref": "../category_wf.json" + } + ], + "properties": { + "type": { + "description": "Occupation number smearing", + "enum": [ + "smearing" + ] + }, + "subtype": { + "$ref": "./enum_options.json#/smearingSubtypes" + } + } +} diff --git a/schema/method_units/physical/qm/wf/category_tetrahedron.json b/schema/method_units/physical/qm/wf/category_tetrahedron.json new file mode 100644 index 000000000..7311eac58 --- /dev/null +++ b/schema/method_units/physical/qm/wf/category_tetrahedron.json @@ -0,0 +1,21 @@ +{ + "schemaId": "method-units/physical/qm/wf/category-tetrahedron", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Tetrahedron method category schema ", + "allOf": [ + { + "$ref": "../category_wf.json" + } + ], + "properties": { + "type": { + "description": "Tetrahedron method", + "enum": [ + "tetrahedron" + ] + }, + "subtype": { + "$ref": "./enum_options.json#/tetrahedronSubtypes" + } + } +} diff --git a/schema/method_units/physical/qm/wf/psp.json b/schema/method_units/physical/qm/wf/psp.json index 231761253..474df7948 100644 --- a/schema/method_units/physical/qm/wf/psp.json +++ b/schema/method_units/physical/qm/wf/psp.json @@ -1,22 +1,16 @@ { - "schemaId": "method_units/physical/qm/wf/psp", + "schemaId": "method-units/physical/qm/wf/psp", "$schema": "http://json-schema.org/draft-04/schema#", + "title": "Pseudopotential unit method schema", "description": "Core-valence separation by means of pseudopotentials (effective potential)", "allOf": [ { - "$ref": "../wf.json" + "$ref": "../../../unit_base.json" } ], "properties": { "categories": { - "properties": { - "type": { - "$ref": "./enum_options.json#/pseudization" - }, - "subtype": { - "$ref": "./enum_options.json#/pseudoSubtypes" - } - } + "$ref": "category_psp.json" }, "data": { "type": "object", diff --git a/schema/method_units/physical/qm/wf/pw.json b/schema/method_units/physical/qm/wf/pw.json index c8ca79916..83d577cc5 100644 --- a/schema/method_units/physical/qm/wf/pw.json +++ b/schema/method_units/physical/qm/wf/pw.json @@ -1,19 +1,16 @@ { - "schemaId": "method_units/physical/qm/wf/pw", + "schemaId": "method-units/physical/qm/wf/pw", "$schema": "http://json-schema.org/draft-04/schema#", + "title": "Plane wave method unit schema", "description": "Approximating the electronic wave function with a plane wave basis", "allOf": [ { - "$ref": "../wf.json" + "$ref": "../../../unit_base.json" } ], "properties": { "categories": { - "properties": { - "type": { - "$ref": "./enum_options.json#/planewave" - } - } + "$ref": "category_pw.json" } } } diff --git a/schema/method_units/physical/qm/wf/smearing.json b/schema/method_units/physical/qm/wf/smearing.json index 09d72fa07..4ed5fd296 100644 --- a/schema/method_units/physical/qm/wf/smearing.json +++ b/schema/method_units/physical/qm/wf/smearing.json @@ -1,26 +1,16 @@ { - "schemaId": "method-units-physical-smearing", + "schemaId": "method-units/physical/qm/wf/smearing", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Smearing methods schema for partial occupancies (Brillouin zone integration for metals)", "description": "Approximating Heaviside step function with smooth function", "allOf": [ { - "$ref": "../wf.json" + "$ref": "../../../unit_base.json" } ], "properties": { "categories": { - "properties": { - "type": { - "description": "Occupation number smearing", - "enum": [ - "smearing" - ] - }, - "subtype": { - "$ref": "./enum_options.json#/smearingSubtypes" - } - } + "$ref": "category_smearing.json" } } } diff --git a/schema/method_units/physical/qm/wf/tetrahedron.json b/schema/method_units/physical/qm/wf/tetrahedron.json index 9f938ceae..705b4dadb 100644 --- a/schema/method_units/physical/qm/wf/tetrahedron.json +++ b/schema/method_units/physical/qm/wf/tetrahedron.json @@ -1,25 +1,15 @@ { - "schemaId": "method_units/physical/qm/wf/tetrahedron", + "schemaId": "method-units/physical/qm/wf/tetrahedron", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Tetrahedron method (Brillouin zone integration) schema ", "allOf": [ { - "$ref": "../wf.json" + "$ref": "../../../unit_base.json" } ], "properties": { "categories": { - "properties": { - "type": { - "description": "Tetrahedron method", - "enum": [ - "tetrahedron" - ] - }, - "subtype": { - "$ref": "./enum_options.json#/tetrahedronSubtypes" - } - } + "$ref": "category_tetrahedron.json" } } } From b9fe80f501ad4d90bdefb70677a7c5c539b31f93 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Thu, 27 Apr 2023 11:06:22 -0700 Subject: [PATCH 061/135] chore: adjust schema id based on path --- schema/core/primitive/group_info.json | 2 +- schema/core/primitive/linked_list/base_node.json | 2 +- schema/core/primitive/linked_list/named_node.json | 2 +- schema/core/primitive/linked_list/named_node_in_group.json | 2 +- schema/core/primitive/linked_list/node_with_type.json | 2 +- schema/method_units/mathematical/diff.json | 2 +- schema/method_units/mathematical/diff/fd.json | 2 +- schema/method_units/mathematical/discr.json | 2 +- schema/method_units/mathematical/discr/mesh.json | 2 +- schema/method_units/mathematical/discr/mesh/hybrid.json | 2 +- schema/method_units/mathematical/discr/mesh/nstruct.json | 2 +- schema/method_units/mathematical/discr/mesh/struct.json | 2 +- .../method_units/mathematical/discr/mesh/struct/cartesian.json | 2 +- schema/method_units/mathematical/fapprx.json | 2 +- schema/method_units/mathematical/fapprx/basisexp.json | 2 +- schema/method_units/mathematical/fapprx/ipol.json | 2 +- schema/method_units/mathematical/fapprx/ipol/lin.json | 2 +- schema/method_units/mathematical/fapprx/ipol/poly.json | 2 +- schema/method_units/mathematical/fapprx/ipol/spline.json | 2 +- schema/method_units/mathematical/intgr.json | 2 +- schema/method_units/mathematical/intgr/diffeq.json | 2 +- schema/method_units/mathematical/intgr/diffeq/order1.json | 2 +- schema/method_units/mathematical/intgr/diffeq/order2.json | 2 +- schema/method_units/mathematical/intgr/numquad.json | 2 +- schema/method_units/mathematical/intgr/numquad/analytic.json | 2 +- .../mathematical/intgr/numquad/analytic/volume.json | 2 +- schema/method_units/mathematical/intgr/numquad/gauss.json | 2 +- schema/method_units/mathematical/intgr/numquad/newcot.json | 2 +- schema/method_units/mathematical/intgr/transf.json | 2 +- schema/method_units/mathematical/intgr/transf/fourier.json | 2 +- schema/method_units/mathematical/linalg.json | 2 +- schema/method_units/mathematical/linalg/dcomp.json | 2 +- schema/method_units/mathematical/linalg/diag.json | 2 +- schema/method_units/mathematical/linalg/diag/davidson.json | 2 +- schema/method_units/mathematical/linalg/lintra.json | 2 +- schema/method_units/mathematical/linalg/matf.json | 2 +- schema/method_units/mathematical/opt.json | 2 +- schema/method_units/mathematical/opt/diff.json | 2 +- schema/method_units/mathematical/opt/diff/bracket.json | 2 +- schema/method_units/mathematical/opt/diff/local.json | 2 +- schema/method_units/mathematical/opt/diff/order1.json | 2 +- schema/method_units/mathematical/opt/diff/order2.json | 2 +- schema/method_units/mathematical/opt/diff/ordern.json | 2 +- schema/method_units/mathematical/opt/diff/ordern/cg.json | 2 +- schema/method_units/mathematical/opt/ndiff.json | 2 +- schema/method_units/mathematical/opt/ndiff/direct.json | 2 +- schema/method_units/mathematical/opt/ndiff/pop.json | 2 +- schema/method_units/mathematical/opt/ndiff/stoch.json | 2 +- schema/method_units/mathematical/opt/root.json | 2 +- schema/method_units/mathematical/opt/root/bracket.json | 2 +- schema/method_units/mathematical/opt/root/iter.json | 2 +- schema/method_units/unit_base.json | 2 +- 52 files changed, 52 insertions(+), 52 deletions(-) diff --git a/schema/core/primitive/group_info.json b/schema/core/primitive/group_info.json index ee7383363..2bcb79351 100644 --- a/schema/core/primitive/group_info.json +++ b/schema/core/primitive/group_info.json @@ -1,5 +1,5 @@ { - "schemaId": "core/primitive/group_info", + "schemaId": "core/primitive/group-info", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Group info schema for nodes in a graph", "type": "object", diff --git a/schema/core/primitive/linked_list/base_node.json b/schema/core/primitive/linked_list/base_node.json index c58258a4e..0f354b8b9 100644 --- a/schema/core/primitive/linked_list/base_node.json +++ b/schema/core/primitive/linked_list/base_node.json @@ -1,5 +1,5 @@ { - "schemaId": "core/primitive/linked_list/base_node", + "schemaId": "core/primitive/linked-list/base-node", "$schema": "http://json-schema.org/draft-04/schema#", "title": "basic node schema (linked list)", "type": "object", diff --git a/schema/core/primitive/linked_list/named_node.json b/schema/core/primitive/linked_list/named_node.json index e69cf55f0..d654b32d7 100644 --- a/schema/core/primitive/linked_list/named_node.json +++ b/schema/core/primitive/linked_list/named_node.json @@ -1,5 +1,5 @@ { - "schemaId": "core/primitive/linked_list/named_node", + "schemaId": "core/primitive/linked-list/named-node", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Named node schema", "type": "object", diff --git a/schema/core/primitive/linked_list/named_node_in_group.json b/schema/core/primitive/linked_list/named_node_in_group.json index 5226a3b43..3ff11e618 100644 --- a/schema/core/primitive/linked_list/named_node_in_group.json +++ b/schema/core/primitive/linked_list/named_node_in_group.json @@ -1,5 +1,5 @@ { - "schemaId": "core/primitive/linked_list/named_node_in_group", + "schemaId": "core/primitive/linked-list/named-node-in-group", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Named node in group schema", "type": "object", diff --git a/schema/core/primitive/linked_list/node_with_type.json b/schema/core/primitive/linked_list/node_with_type.json index 33b5ee2d9..4cb773e7b 100644 --- a/schema/core/primitive/linked_list/node_with_type.json +++ b/schema/core/primitive/linked_list/node_with_type.json @@ -1,5 +1,5 @@ { - "schemaId": "core/primitive/linked_list/node_with_type", + "schemaId": "core/primitive/linked-list/node-with-type", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Typed node schema", "type": "object", diff --git a/schema/method_units/mathematical/diff.json b/schema/method_units/mathematical/diff.json index c077588de..bf3cf8f5c 100644 --- a/schema/method_units/mathematical/diff.json +++ b/schema/method_units/mathematical/diff.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/diff", + "schemaId": "method-units/mathematical/diff", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Numerical differentiation methods", "allOf": [ diff --git a/schema/method_units/mathematical/diff/fd.json b/schema/method_units/mathematical/diff/fd.json index 35217c295..f51e2ed0f 100644 --- a/schema/method_units/mathematical/diff/fd.json +++ b/schema/method_units/mathematical/diff/fd.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/diff/fd", + "schemaId": "method-units/mathematical/diff/fd", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Finite difference methods", "allOf": [ diff --git a/schema/method_units/mathematical/discr.json b/schema/method_units/mathematical/discr.json index c4d2c242c..6f9b9655c 100644 --- a/schema/method_units/mathematical/discr.json +++ b/schema/method_units/mathematical/discr.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/discr", + "schemaId": "method-units/mathematical/discr", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Discretization methods", "allOf": [ diff --git a/schema/method_units/mathematical/discr/mesh.json b/schema/method_units/mathematical/discr/mesh.json index c06db6d74..bb9cde030 100644 --- a/schema/method_units/mathematical/discr/mesh.json +++ b/schema/method_units/mathematical/discr/mesh.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/discr/mesh", + "schemaId": "method-units/mathematical/discr/mesh", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Meshing methods", "allOf": [ diff --git a/schema/method_units/mathematical/discr/mesh/hybrid.json b/schema/method_units/mathematical/discr/mesh/hybrid.json index e6d8767d1..4c745baad 100644 --- a/schema/method_units/mathematical/discr/mesh/hybrid.json +++ b/schema/method_units/mathematical/discr/mesh/hybrid.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/discr/mesh/hybrid", + "schemaId": "method-units/mathematical/discr/mesh/hybrid", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Hybrid meshing methods", "allOf": [ diff --git a/schema/method_units/mathematical/discr/mesh/nstruct.json b/schema/method_units/mathematical/discr/mesh/nstruct.json index 428b7efb8..2e6cba731 100644 --- a/schema/method_units/mathematical/discr/mesh/nstruct.json +++ b/schema/method_units/mathematical/discr/mesh/nstruct.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/discr/mesh/nstruct", + "schemaId": "method-units/mathematical/discr/mesh/nstruct", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Unstructured meshing methods", "allOf": [ diff --git a/schema/method_units/mathematical/discr/mesh/struct.json b/schema/method_units/mathematical/discr/mesh/struct.json index 39069c0a7..06bd240bb 100644 --- a/schema/method_units/mathematical/discr/mesh/struct.json +++ b/schema/method_units/mathematical/discr/mesh/struct.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/discr/mesh/struct", + "schemaId": "method-units/mathematical/discr/mesh/struct", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Structured meshing methods", "allOf": [ diff --git a/schema/method_units/mathematical/discr/mesh/struct/cartesian.json b/schema/method_units/mathematical/discr/mesh/struct/cartesian.json index 8b1157496..052ae7713 100644 --- a/schema/method_units/mathematical/discr/mesh/struct/cartesian.json +++ b/schema/method_units/mathematical/discr/mesh/struct/cartesian.json @@ -1,5 +1,5 @@ { - "schemaId": "method-unit-discr-mesh-struct-cartesian", + "schemaId": "method-units/mathematical/discr/mesh/struct/cartesian", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Cartesian grid schema", "allOf": [ diff --git a/schema/method_units/mathematical/fapprx.json b/schema/method_units/mathematical/fapprx.json index f26380754..e8049f336 100644 --- a/schema/method_units/mathematical/fapprx.json +++ b/schema/method_units/mathematical/fapprx.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/fapprx", + "schemaId": "method-units/mathematical/fapprx", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Unstructured meshing methods", "allOf": [ diff --git a/schema/method_units/mathematical/fapprx/basisexp.json b/schema/method_units/mathematical/fapprx/basisexp.json index 0cdf777d4..461047080 100644 --- a/schema/method_units/mathematical/fapprx/basisexp.json +++ b/schema/method_units/mathematical/fapprx/basisexp.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/fapprx/basisexp", + "schemaId": "method-units/mathematical/fapprx/basisexp", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Basis expansion methods", "allOf": [ diff --git a/schema/method_units/mathematical/fapprx/ipol.json b/schema/method_units/mathematical/fapprx/ipol.json index ae32c4ae4..3863c9cb6 100644 --- a/schema/method_units/mathematical/fapprx/ipol.json +++ b/schema/method_units/mathematical/fapprx/ipol.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/fapprx/ipol", + "schemaId": "method-units/mathematical/fapprx/ipol", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Interpolation methods", "allOf": [ diff --git a/schema/method_units/mathematical/fapprx/ipol/lin.json b/schema/method_units/mathematical/fapprx/ipol/lin.json index 2b483925a..826ecbf90 100644 --- a/schema/method_units/mathematical/fapprx/ipol/lin.json +++ b/schema/method_units/mathematical/fapprx/ipol/lin.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/fapprx/ipol/lin", + "schemaId": "method-units/mathematical/fapprx/ipol/lin", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Linear interpolation methods", "allOf": [ diff --git a/schema/method_units/mathematical/fapprx/ipol/poly.json b/schema/method_units/mathematical/fapprx/ipol/poly.json index 408c53f72..e440491cb 100644 --- a/schema/method_units/mathematical/fapprx/ipol/poly.json +++ b/schema/method_units/mathematical/fapprx/ipol/poly.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/fapprx/ipol/poly", + "schemaId": "method-units/mathematical/fapprx/ipol/poly", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Polynomial interpolation methods", "allOf": [ diff --git a/schema/method_units/mathematical/fapprx/ipol/spline.json b/schema/method_units/mathematical/fapprx/ipol/spline.json index a9fc3e128..8bb7f8325 100644 --- a/schema/method_units/mathematical/fapprx/ipol/spline.json +++ b/schema/method_units/mathematical/fapprx/ipol/spline.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/fapprx/ipol/spline", + "schemaId": "method-units/mathematical/fapprx/ipol/spline", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Spline interpolation methods", "allOf": [ diff --git a/schema/method_units/mathematical/intgr.json b/schema/method_units/mathematical/intgr.json index 990034926..0f68731ed 100644 --- a/schema/method_units/mathematical/intgr.json +++ b/schema/method_units/mathematical/intgr.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/intgr", + "schemaId": "method-units/mathematical/intgr", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Integration methods", "allOf": [ diff --git a/schema/method_units/mathematical/intgr/diffeq.json b/schema/method_units/mathematical/intgr/diffeq.json index 44205f348..f1e7619a9 100644 --- a/schema/method_units/mathematical/intgr/diffeq.json +++ b/schema/method_units/mathematical/intgr/diffeq.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/intgr/diffeq", + "schemaId": "method-units/mathematical/intgr/diffeq", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Methods for the numerical integration of differential equations", "allOf": [ diff --git a/schema/method_units/mathematical/intgr/diffeq/order1.json b/schema/method_units/mathematical/intgr/diffeq/order1.json index 0dc67741a..0e50e232b 100644 --- a/schema/method_units/mathematical/intgr/diffeq/order1.json +++ b/schema/method_units/mathematical/intgr/diffeq/order1.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/intgr/diffeq/order1", + "schemaId": "method-units/mathematical/intgr/diffeq/order1", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Methods for the numerical integration of differential equations", "allOf": [ diff --git a/schema/method_units/mathematical/intgr/diffeq/order2.json b/schema/method_units/mathematical/intgr/diffeq/order2.json index 3b67d8d77..c29950026 100644 --- a/schema/method_units/mathematical/intgr/diffeq/order2.json +++ b/schema/method_units/mathematical/intgr/diffeq/order2.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/intgr/diffeq/order2", + "schemaId": "method-units/mathematical/intgr/diffeq/order2", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Methods for the numerical integration of differential equations", "allOf": [ diff --git a/schema/method_units/mathematical/intgr/numquad.json b/schema/method_units/mathematical/intgr/numquad.json index 944ea2185..d3cbefba5 100644 --- a/schema/method_units/mathematical/intgr/numquad.json +++ b/schema/method_units/mathematical/intgr/numquad.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/intgr/numquad", + "schemaId": "method-units/mathematical/intgr/numquad", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Methods for the numerical quadrature", "allOf": [ diff --git a/schema/method_units/mathematical/intgr/numquad/analytic.json b/schema/method_units/mathematical/intgr/numquad/analytic.json index 8b3a48fca..118516434 100644 --- a/schema/method_units/mathematical/intgr/numquad/analytic.json +++ b/schema/method_units/mathematical/intgr/numquad/analytic.json @@ -1,5 +1,5 @@ { - "schemaId": "method-unit-intgr-numquad-analytic", + "schemaId": "method-units/mathematical/intgr/numquad/analytic", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Gaussian quadrature rules", "allOf": [ diff --git a/schema/method_units/mathematical/intgr/numquad/analytic/volume.json b/schema/method_units/mathematical/intgr/numquad/analytic/volume.json index 96b29bbc1..d93e7223e 100644 --- a/schema/method_units/mathematical/intgr/numquad/analytic/volume.json +++ b/schema/method_units/mathematical/intgr/numquad/analytic/volume.json @@ -1,5 +1,5 @@ { - "schemaId": "method-unit-intgr-numquad-analytic-volume", + "schemaId": "method-units/mathematical/intgr/numquad/analytic/volume", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Gaussian quadrature rules", "allOf": [ diff --git a/schema/method_units/mathematical/intgr/numquad/gauss.json b/schema/method_units/mathematical/intgr/numquad/gauss.json index 181a5f4fd..5d2b8c298 100644 --- a/schema/method_units/mathematical/intgr/numquad/gauss.json +++ b/schema/method_units/mathematical/intgr/numquad/gauss.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/intgr/numquad/gauss", + "schemaId": "method-units/mathematical/intgr/numquad/gauss", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Gaussian quadrature rules", "allOf": [ diff --git a/schema/method_units/mathematical/intgr/numquad/newcot.json b/schema/method_units/mathematical/intgr/numquad/newcot.json index dcc7763df..3e603247a 100644 --- a/schema/method_units/mathematical/intgr/numquad/newcot.json +++ b/schema/method_units/mathematical/intgr/numquad/newcot.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/intgr/numquad/newcot", + "schemaId": "method-units/mathematical/intgr/numquad/newcot", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Newton-Cotes quadrature rules", "allOf": [ diff --git a/schema/method_units/mathematical/intgr/transf.json b/schema/method_units/mathematical/intgr/transf.json index a4f7f33a4..6c8e76aed 100644 --- a/schema/method_units/mathematical/intgr/transf.json +++ b/schema/method_units/mathematical/intgr/transf.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/intgr/transf", + "schemaId": "method-units/mathematical/intgr/transf", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Integral transform methods", "allOf": [ diff --git a/schema/method_units/mathematical/intgr/transf/fourier.json b/schema/method_units/mathematical/intgr/transf/fourier.json index ada2b8d1c..a1b71ed9e 100644 --- a/schema/method_units/mathematical/intgr/transf/fourier.json +++ b/schema/method_units/mathematical/intgr/transf/fourier.json @@ -1,5 +1,5 @@ { - "schemaId": "method-unit-intgr-transf-fourier", + "schemaId": "method-units/mathematical/intgr/transf/fourier", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Fourier transform methods", "allOf": [ diff --git a/schema/method_units/mathematical/linalg.json b/schema/method_units/mathematical/linalg.json index d9b9d9f66..51394c26b 100644 --- a/schema/method_units/mathematical/linalg.json +++ b/schema/method_units/mathematical/linalg.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/linalg", + "schemaId": "method-units/mathematical/linalg", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Linear Algebra methods", "allOf": [ diff --git a/schema/method_units/mathematical/linalg/dcomp.json b/schema/method_units/mathematical/linalg/dcomp.json index 402502c27..5d114a711 100644 --- a/schema/method_units/mathematical/linalg/dcomp.json +++ b/schema/method_units/mathematical/linalg/dcomp.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/linalg/dcomp", + "schemaId": "method-units/mathematical/linalg/dcomp", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Integration methods", "allOf": [ diff --git a/schema/method_units/mathematical/linalg/diag.json b/schema/method_units/mathematical/linalg/diag.json index 84524f170..d34bb46e4 100644 --- a/schema/method_units/mathematical/linalg/diag.json +++ b/schema/method_units/mathematical/linalg/diag.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/linalg/diag", + "schemaId": "method-units/mathematical/linalg/diag", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Matrix diagonalization methods", "allOf": [ diff --git a/schema/method_units/mathematical/linalg/diag/davidson.json b/schema/method_units/mathematical/linalg/diag/davidson.json index adb29ce19..3d96a7d1a 100644 --- a/schema/method_units/mathematical/linalg/diag/davidson.json +++ b/schema/method_units/mathematical/linalg/diag/davidson.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/linalg/diag/davidson", + "schemaId": "method-units/mathematical/linalg/diag/davidson", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Davidson diagonalization method", "allOf": [ diff --git a/schema/method_units/mathematical/linalg/lintra.json b/schema/method_units/mathematical/linalg/lintra.json index 378f16d06..b9fda3d46 100644 --- a/schema/method_units/mathematical/linalg/lintra.json +++ b/schema/method_units/mathematical/linalg/lintra.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/linalg/lintra", + "schemaId": "method-units/mathematical/linalg/lintra", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Linear transformation methods", "allOf": [ diff --git a/schema/method_units/mathematical/linalg/matf.json b/schema/method_units/mathematical/linalg/matf.json index 5435fa251..7f4328383 100644 --- a/schema/method_units/mathematical/linalg/matf.json +++ b/schema/method_units/mathematical/linalg/matf.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/linalg/matf", + "schemaId": "method-units/mathematical/linalg/matf", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Matrix function methods", "allOf": [ diff --git a/schema/method_units/mathematical/opt.json b/schema/method_units/mathematical/opt.json index c62014a22..e31565994 100644 --- a/schema/method_units/mathematical/opt.json +++ b/schema/method_units/mathematical/opt.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/opt", + "schemaId": "method-units/mathematical/opt", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Integration methods", "allOf": [ diff --git a/schema/method_units/mathematical/opt/diff.json b/schema/method_units/mathematical/opt/diff.json index 44d83a92d..e3fa1fd95 100644 --- a/schema/method_units/mathematical/opt/diff.json +++ b/schema/method_units/mathematical/opt/diff.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/opt/diff", + "schemaId": "method-units/mathematical/opt/diff", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Optimization methods for differentiable functions", "allOf": [ diff --git a/schema/method_units/mathematical/opt/diff/bracket.json b/schema/method_units/mathematical/opt/diff/bracket.json index 7d86b7f7d..c21c79df0 100644 --- a/schema/method_units/mathematical/opt/diff/bracket.json +++ b/schema/method_units/mathematical/opt/diff/bracket.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/opt/diff/bracket", + "schemaId": "method-units/mathematical/opt/diff/bracket", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Bracket algorithms for the optimization of differentiable functions", "allOf": [ diff --git a/schema/method_units/mathematical/opt/diff/local.json b/schema/method_units/mathematical/opt/diff/local.json index 513099a02..d3e1c556e 100644 --- a/schema/method_units/mathematical/opt/diff/local.json +++ b/schema/method_units/mathematical/opt/diff/local.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/opt/diff/local", + "schemaId": "method-units/mathematical/opt/diff/local", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Local descent methods for the optimization of differentiable functions", "allOf": [ diff --git a/schema/method_units/mathematical/opt/diff/order1.json b/schema/method_units/mathematical/opt/diff/order1.json index a51147bda..8aa4f9afc 100644 --- a/schema/method_units/mathematical/opt/diff/order1.json +++ b/schema/method_units/mathematical/opt/diff/order1.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/opt/diff/order1", + "schemaId": "method-units/mathematical/opt/diff/order1", "$schema": "http://json-schema.org/draft-04/schema#", "description": "First order algorithms for the optimization of differentiable functions", "allOf": [ diff --git a/schema/method_units/mathematical/opt/diff/order2.json b/schema/method_units/mathematical/opt/diff/order2.json index f4c72d09c..85282f9ac 100644 --- a/schema/method_units/mathematical/opt/diff/order2.json +++ b/schema/method_units/mathematical/opt/diff/order2.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/opt/diff/order2", + "schemaId": "method-units/mathematical/opt/diff/order2", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Second order algorithms for the optimization of differentiable functions", "allOf": [ diff --git a/schema/method_units/mathematical/opt/diff/ordern.json b/schema/method_units/mathematical/opt/diff/ordern.json index 014529c63..cdf90b2df 100644 --- a/schema/method_units/mathematical/opt/diff/ordern.json +++ b/schema/method_units/mathematical/opt/diff/ordern.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/opt/diff/ordern", + "schemaId": "method-units/mathematical/opt/diff/ordern", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Mixed order and higher order algorithms for the optimization of differentiable functions", "allOf": [ diff --git a/schema/method_units/mathematical/opt/diff/ordern/cg.json b/schema/method_units/mathematical/opt/diff/ordern/cg.json index b7b3e5670..7d5bf195d 100644 --- a/schema/method_units/mathematical/opt/diff/ordern/cg.json +++ b/schema/method_units/mathematical/opt/diff/ordern/cg.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/opt/diff/ordern/cg", + "schemaId": "method-units/mathematical/opt/diff/ordern/cg", "$schema": "http://json-schema.org/draft-04/schema#", "description": "conjugate gradient method schema", "allOf": [ diff --git a/schema/method_units/mathematical/opt/ndiff.json b/schema/method_units/mathematical/opt/ndiff.json index 93674f180..98a3dc352 100644 --- a/schema/method_units/mathematical/opt/ndiff.json +++ b/schema/method_units/mathematical/opt/ndiff.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/opt/ndiff", + "schemaId": "method-units/mathematical/opt/ndiff", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Optimization methods for non-differentiable functions", "allOf": [ diff --git a/schema/method_units/mathematical/opt/ndiff/direct.json b/schema/method_units/mathematical/opt/ndiff/direct.json index 76074ddc8..8e17c584d 100644 --- a/schema/method_units/mathematical/opt/ndiff/direct.json +++ b/schema/method_units/mathematical/opt/ndiff/direct.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/opt/ndiff/direct", + "schemaId": "method-units/mathematical/opt/ndiff/direct", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Direct algorithms for the optimization of non-differentiable functions", "allOf": [ diff --git a/schema/method_units/mathematical/opt/ndiff/pop.json b/schema/method_units/mathematical/opt/ndiff/pop.json index 0df843f5b..5e6135476 100644 --- a/schema/method_units/mathematical/opt/ndiff/pop.json +++ b/schema/method_units/mathematical/opt/ndiff/pop.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/opt/ndiff/pop", + "schemaId": "method-units/mathematical/opt/ndiff/pop", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Population algorithms for the optmization of non-differentiable functions", "allOf": [ diff --git a/schema/method_units/mathematical/opt/ndiff/stoch.json b/schema/method_units/mathematical/opt/ndiff/stoch.json index 9febcfa34..e4066fe39 100644 --- a/schema/method_units/mathematical/opt/ndiff/stoch.json +++ b/schema/method_units/mathematical/opt/ndiff/stoch.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/opt/ndiff/stoch", + "schemaId": "method-units/mathematical/opt/ndiff/stoch", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Stochastic algorithms for the optmization of non-differentiable functions", "allOf": [ diff --git a/schema/method_units/mathematical/opt/root.json b/schema/method_units/mathematical/opt/root.json index e8d339d58..2d820e4cc 100644 --- a/schema/method_units/mathematical/opt/root.json +++ b/schema/method_units/mathematical/opt/root.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/opt/root", + "schemaId": "method-units/mathematical/opt/root", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Root finding methods", "allOf": [ diff --git a/schema/method_units/mathematical/opt/root/bracket.json b/schema/method_units/mathematical/opt/root/bracket.json index 4afca0bd8..798e0a16a 100644 --- a/schema/method_units/mathematical/opt/root/bracket.json +++ b/schema/method_units/mathematical/opt/root/bracket.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/opt/root/bracket", + "schemaId": "method-units/mathematical/opt/root/bracket", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Bracketing method for finding roots", "allOf": [ diff --git a/schema/method_units/mathematical/opt/root/iter.json b/schema/method_units/mathematical/opt/root/iter.json index 8422869c5..f81cc8f96 100644 --- a/schema/method_units/mathematical/opt/root/iter.json +++ b/schema/method_units/mathematical/opt/root/iter.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/mathematical/opt/root/iter", + "schemaId": "method-units/mathematical/opt/root/iter", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Iterative method for root finding", "allOf": [ diff --git a/schema/method_units/unit_base.json b/schema/method_units/unit_base.json index 8a521d003..31537b7a0 100644 --- a/schema/method_units/unit_base.json +++ b/schema/method_units/unit_base.json @@ -1,5 +1,5 @@ { - "schemaId": "method_units/unit_base", + "schemaId": "method-units/unit-base", "$schema": "http://json-schema.org/draft-04/schema#", "title": "unit method schema (base)", "allOf": [ From 50b7ff471654bf5b3b5b5ce160dd3fabd3893865 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Thu, 27 Apr 2023 11:56:18 -0700 Subject: [PATCH 062/135] refactor: separate categories for mathematical methods --- .../mathematical/opt/diff/ordern/cg.json | 22 ++++++++ .../mathematical/category_diff.json | 20 +++++++ .../mathematical/category_discr.json | 20 +++++++ .../mathematical/category_fapprx.json | 20 +++++++ .../mathematical/category_intgr.json | 20 +++++++ .../mathematical/category_linalg.json | 20 +++++++ .../mathematical/category_opt.json | 20 +++++++ schema/method_units/mathematical/diff.json | 24 -------- .../mathematical/diff/category_fd.json | 20 +++++++ schema/method_units/mathematical/diff/fd.json | 24 -------- schema/method_units/mathematical/discr.json | 24 -------- .../mathematical/discr/category_mesh.json | 20 +++++++ .../method_units/mathematical/discr/mesh.json | 24 -------- .../discr/mesh/category_hybrid.json | 20 +++++++ .../discr/mesh/category_nstruct.json | 20 +++++++ .../discr/mesh/category_struct.json | 20 +++++++ .../mathematical/discr/mesh/hybrid.json | 24 -------- .../mathematical/discr/mesh/nstruct.json | 24 -------- .../mathematical/discr/mesh/struct.json | 24 -------- .../discr/mesh/struct/cartesian.json | 24 -------- .../discr/mesh/struct/category_cartesian.json | 20 +++++++ schema/method_units/mathematical/fapprx.json | 24 -------- .../mathematical/fapprx/basisexp.json | 24 -------- .../fapprx/category_basisexp.json | 20 +++++++ .../mathematical/fapprx/category_ipol.json | 20 +++++++ .../mathematical/fapprx/ipol.json | 24 -------- .../fapprx/ipol/category_lin.json | 20 +++++++ .../fapprx/ipol/category_poly.json | 20 +++++++ .../fapprx/ipol/category_spline.json | 20 +++++++ .../mathematical/fapprx/ipol/lin.json | 24 -------- .../mathematical/fapprx/ipol/poly.json | 24 -------- .../mathematical/fapprx/ipol/spline.json | 24 -------- schema/method_units/mathematical/intgr.json | 24 -------- .../mathematical/intgr/category_diffeq.json | 20 +++++++ .../mathematical/intgr/category_numquad.json | 20 +++++++ .../mathematical/intgr/category_transf.json | 20 +++++++ .../mathematical/intgr/diffeq.json | 24 -------- .../intgr/diffeq/category_order1.json | 20 +++++++ .../intgr/diffeq/category_order2.json | 20 +++++++ .../mathematical/intgr/diffeq/order1.json | 24 -------- .../mathematical/intgr/diffeq/order2.json | 24 -------- .../mathematical/intgr/numquad.json | 24 -------- .../mathematical/intgr/numquad/analytic.json | 24 -------- .../numquad/analytic/category_volume.json | 56 +++++++++++++++++++ .../intgr/numquad/analytic/volume.json | 51 +---------------- .../intgr/numquad/category_analytic.json | 20 +++++++ .../intgr/numquad/category_gauss.json | 20 +++++++ .../intgr/numquad/category_newcot.json | 20 +++++++ .../mathematical/intgr/numquad/gauss.json | 24 -------- .../mathematical/intgr/numquad/newcot.json | 24 -------- .../mathematical/intgr/transf.json | 24 -------- .../intgr/transf/category_fourier.json | 20 +++++++ .../mathematical/intgr/transf/fourier.json | 24 -------- schema/method_units/mathematical/linalg.json | 24 -------- .../mathematical/linalg/category_dcomp.json | 20 +++++++ .../mathematical/linalg/category_diag.json | 20 +++++++ .../mathematical/linalg/category_lintra.json | 20 +++++++ .../mathematical/linalg/category_matf.json | 20 +++++++ .../mathematical/linalg/dcomp.json | 24 -------- .../mathematical/linalg/diag.json | 24 -------- .../linalg/diag/category_davidson.json | 20 +++++++ .../mathematical/linalg/diag/davidson.json | 13 +---- .../mathematical/linalg/lintra.json | 24 -------- .../mathematical/linalg/matf.json | 24 -------- schema/method_units/mathematical/opt.json | 24 -------- .../mathematical/opt/category_diff.json | 20 +++++++ .../mathematical/opt/category_ndiff.json | 20 +++++++ .../mathematical/opt/category_root.json | 20 +++++++ .../method_units/mathematical/opt/diff.json | 24 -------- .../mathematical/opt/diff/bracket.json | 24 -------- .../opt/diff/category_bracket.json | 20 +++++++ .../mathematical/opt/diff/category_local.json | 20 +++++++ .../opt/diff/category_order1.json | 20 +++++++ .../opt/diff/category_order2.json | 20 +++++++ .../opt/diff/category_ordern.json | 20 +++++++ .../mathematical/opt/diff/local.json | 24 -------- .../mathematical/opt/diff/order1.json | 24 -------- .../mathematical/opt/diff/order2.json | 24 -------- .../mathematical/opt/diff/ordern.json | 24 -------- .../opt/diff/ordern/category_cg.json | 20 +++++++ .../mathematical/opt/diff/ordern/cg.json | 13 +---- .../method_units/mathematical/opt/ndiff.json | 24 -------- .../opt/ndiff/category_direct.json | 20 +++++++ .../mathematical/opt/ndiff/category_pop.json | 20 +++++++ .../opt/ndiff/category_stoch.json | 20 +++++++ .../mathematical/opt/ndiff/direct.json | 24 -------- .../mathematical/opt/ndiff/pop.json | 24 -------- .../mathematical/opt/ndiff/stoch.json | 24 -------- .../method_units/mathematical/opt/root.json | 24 -------- .../mathematical/opt/root/bracket.json | 24 -------- .../opt/root/category_bracket.json | 20 +++++++ .../mathematical/opt/root/category_iter.json | 20 +++++++ .../mathematical/opt/root/iter.json | 24 -------- 93 files changed, 985 insertions(+), 1102 deletions(-) create mode 100644 example/method_units/mathematical/opt/diff/ordern/cg.json create mode 100644 schema/method_units/mathematical/category_diff.json create mode 100644 schema/method_units/mathematical/category_discr.json create mode 100644 schema/method_units/mathematical/category_fapprx.json create mode 100644 schema/method_units/mathematical/category_intgr.json create mode 100644 schema/method_units/mathematical/category_linalg.json create mode 100644 schema/method_units/mathematical/category_opt.json delete mode 100644 schema/method_units/mathematical/diff.json create mode 100644 schema/method_units/mathematical/diff/category_fd.json delete mode 100644 schema/method_units/mathematical/diff/fd.json delete mode 100644 schema/method_units/mathematical/discr.json create mode 100644 schema/method_units/mathematical/discr/category_mesh.json delete mode 100644 schema/method_units/mathematical/discr/mesh.json create mode 100644 schema/method_units/mathematical/discr/mesh/category_hybrid.json create mode 100644 schema/method_units/mathematical/discr/mesh/category_nstruct.json create mode 100644 schema/method_units/mathematical/discr/mesh/category_struct.json delete mode 100644 schema/method_units/mathematical/discr/mesh/hybrid.json delete mode 100644 schema/method_units/mathematical/discr/mesh/nstruct.json delete mode 100644 schema/method_units/mathematical/discr/mesh/struct.json delete mode 100644 schema/method_units/mathematical/discr/mesh/struct/cartesian.json create mode 100644 schema/method_units/mathematical/discr/mesh/struct/category_cartesian.json delete mode 100644 schema/method_units/mathematical/fapprx.json delete mode 100644 schema/method_units/mathematical/fapprx/basisexp.json create mode 100644 schema/method_units/mathematical/fapprx/category_basisexp.json create mode 100644 schema/method_units/mathematical/fapprx/category_ipol.json delete mode 100644 schema/method_units/mathematical/fapprx/ipol.json create mode 100644 schema/method_units/mathematical/fapprx/ipol/category_lin.json create mode 100644 schema/method_units/mathematical/fapprx/ipol/category_poly.json create mode 100644 schema/method_units/mathematical/fapprx/ipol/category_spline.json delete mode 100644 schema/method_units/mathematical/fapprx/ipol/lin.json delete mode 100644 schema/method_units/mathematical/fapprx/ipol/poly.json delete mode 100644 schema/method_units/mathematical/fapprx/ipol/spline.json delete mode 100644 schema/method_units/mathematical/intgr.json create mode 100644 schema/method_units/mathematical/intgr/category_diffeq.json create mode 100644 schema/method_units/mathematical/intgr/category_numquad.json create mode 100644 schema/method_units/mathematical/intgr/category_transf.json delete mode 100644 schema/method_units/mathematical/intgr/diffeq.json create mode 100644 schema/method_units/mathematical/intgr/diffeq/category_order1.json create mode 100644 schema/method_units/mathematical/intgr/diffeq/category_order2.json delete mode 100644 schema/method_units/mathematical/intgr/diffeq/order1.json delete mode 100644 schema/method_units/mathematical/intgr/diffeq/order2.json delete mode 100644 schema/method_units/mathematical/intgr/numquad.json delete mode 100644 schema/method_units/mathematical/intgr/numquad/analytic.json create mode 100644 schema/method_units/mathematical/intgr/numquad/analytic/category_volume.json create mode 100644 schema/method_units/mathematical/intgr/numquad/category_analytic.json create mode 100644 schema/method_units/mathematical/intgr/numquad/category_gauss.json create mode 100644 schema/method_units/mathematical/intgr/numquad/category_newcot.json delete mode 100644 schema/method_units/mathematical/intgr/numquad/gauss.json delete mode 100644 schema/method_units/mathematical/intgr/numquad/newcot.json delete mode 100644 schema/method_units/mathematical/intgr/transf.json create mode 100644 schema/method_units/mathematical/intgr/transf/category_fourier.json delete mode 100644 schema/method_units/mathematical/intgr/transf/fourier.json delete mode 100644 schema/method_units/mathematical/linalg.json create mode 100644 schema/method_units/mathematical/linalg/category_dcomp.json create mode 100644 schema/method_units/mathematical/linalg/category_diag.json create mode 100644 schema/method_units/mathematical/linalg/category_lintra.json create mode 100644 schema/method_units/mathematical/linalg/category_matf.json delete mode 100644 schema/method_units/mathematical/linalg/dcomp.json delete mode 100644 schema/method_units/mathematical/linalg/diag.json create mode 100644 schema/method_units/mathematical/linalg/diag/category_davidson.json delete mode 100644 schema/method_units/mathematical/linalg/lintra.json delete mode 100644 schema/method_units/mathematical/linalg/matf.json delete mode 100644 schema/method_units/mathematical/opt.json create mode 100644 schema/method_units/mathematical/opt/category_diff.json create mode 100644 schema/method_units/mathematical/opt/category_ndiff.json create mode 100644 schema/method_units/mathematical/opt/category_root.json delete mode 100644 schema/method_units/mathematical/opt/diff.json delete mode 100644 schema/method_units/mathematical/opt/diff/bracket.json create mode 100644 schema/method_units/mathematical/opt/diff/category_bracket.json create mode 100644 schema/method_units/mathematical/opt/diff/category_local.json create mode 100644 schema/method_units/mathematical/opt/diff/category_order1.json create mode 100644 schema/method_units/mathematical/opt/diff/category_order2.json create mode 100644 schema/method_units/mathematical/opt/diff/category_ordern.json delete mode 100644 schema/method_units/mathematical/opt/diff/local.json delete mode 100644 schema/method_units/mathematical/opt/diff/order1.json delete mode 100644 schema/method_units/mathematical/opt/diff/order2.json delete mode 100644 schema/method_units/mathematical/opt/diff/ordern.json create mode 100644 schema/method_units/mathematical/opt/diff/ordern/category_cg.json delete mode 100644 schema/method_units/mathematical/opt/ndiff.json create mode 100644 schema/method_units/mathematical/opt/ndiff/category_direct.json create mode 100644 schema/method_units/mathematical/opt/ndiff/category_pop.json create mode 100644 schema/method_units/mathematical/opt/ndiff/category_stoch.json delete mode 100644 schema/method_units/mathematical/opt/ndiff/direct.json delete mode 100644 schema/method_units/mathematical/opt/ndiff/pop.json delete mode 100644 schema/method_units/mathematical/opt/ndiff/stoch.json delete mode 100644 schema/method_units/mathematical/opt/root.json delete mode 100644 schema/method_units/mathematical/opt/root/bracket.json create mode 100644 schema/method_units/mathematical/opt/root/category_bracket.json create mode 100644 schema/method_units/mathematical/opt/root/category_iter.json delete mode 100644 schema/method_units/mathematical/opt/root/iter.json diff --git a/example/method_units/mathematical/opt/diff/ordern/cg.json b/example/method_units/mathematical/opt/diff/ordern/cg.json new file mode 100644 index 000000000..aac0de406 --- /dev/null +++ b/example/method_units/mathematical/opt/diff/ordern/cg.json @@ -0,0 +1,22 @@ +{ + "name": "Conjugate gradient method", + "path": "/opt/diff/ordern/cg", + "categories": { + "tier1": { + "name": "Optimization", + "slug": "opt" + }, + "tier2": { + "name": "Differentiable Functions", + "slug": "diff" + }, + "tier3": { + "name": "Mixed/Higher Order Algorithm", + "slug": "ordern" + }, + "type": { + "name": "Conjugate Gradient", + "slug": "cg" + } + } +} diff --git a/schema/method_units/mathematical/category_diff.json b/schema/method_units/mathematical/category_diff.json new file mode 100644 index 000000000..fe0628985 --- /dev/null +++ b/schema/method_units/mathematical/category_diff.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/category-diff", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Numerical differentiation category schema", + "allOf": [ + { + "$ref": "../../core/reusable/categories.json" + } + ], + "properties": { + "tier1": { + "enum": [ + { + "name": "Differentiation", + "slug": "diff" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/category_discr.json b/schema/method_units/mathematical/category_discr.json new file mode 100644 index 000000000..95c4066cf --- /dev/null +++ b/schema/method_units/mathematical/category_discr.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/category-discr", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Discretization category schema", + "allOf": [ + { + "$ref": "../../core/reusable/categories.json" + } + ], + "properties": { + "tier1": { + "enum": [ + { + "name": "Discretization", + "slug": "discr" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/category_fapprx.json b/schema/method_units/mathematical/category_fapprx.json new file mode 100644 index 000000000..10d5fc589 --- /dev/null +++ b/schema/method_units/mathematical/category_fapprx.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/category-fapprx", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Unstructured meshing category schema", + "allOf": [ + { + "$ref": "../../core/reusable/categories.json" + } + ], + "properties": { + "tier1": { + "enum": [ + { + "name": "Function Approximation", + "slug": "fapprx" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/category_intgr.json b/schema/method_units/mathematical/category_intgr.json new file mode 100644 index 000000000..b4996e62d --- /dev/null +++ b/schema/method_units/mathematical/category_intgr.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/category-intgr", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Integration category schema", + "allOf": [ + { + "$ref": "../../core/reusable/categories.json" + } + ], + "properties": { + "tier1": { + "enum": [ + { + "name": "Integration", + "slug": "intgr" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/category_linalg.json b/schema/method_units/mathematical/category_linalg.json new file mode 100644 index 000000000..054776e42 --- /dev/null +++ b/schema/method_units/mathematical/category_linalg.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/category-linalg", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Linear Algebra category schema", + "allOf": [ + { + "$ref": "../../core/reusable/categories.json" + } + ], + "properties": { + "tier1": { + "enum": [ + { + "name": "Linear Algebra", + "slug": "linalg" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/category_opt.json b/schema/method_units/mathematical/category_opt.json new file mode 100644 index 000000000..3984abf94 --- /dev/null +++ b/schema/method_units/mathematical/category_opt.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/category-opt", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Integration category schema", + "allOf": [ + { + "$ref": "../../core/reusable/categories.json" + } + ], + "properties": { + "tier1": { + "enum": [ + { + "name": "Optimization", + "slug": "opt" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/diff.json b/schema/method_units/mathematical/diff.json deleted file mode 100644 index bf3cf8f5c..000000000 --- a/schema/method_units/mathematical/diff.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/diff", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Numerical differentiation methods", - "allOf": [ - { - "$ref": "../unit_base.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier1": { - "enum": [ - { - "name": "Differentiation", - "slug": "diff" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/diff/category_fd.json b/schema/method_units/mathematical/diff/category_fd.json new file mode 100644 index 000000000..0172d4778 --- /dev/null +++ b/schema/method_units/mathematical/diff/category_fd.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/diff/category-fd", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Finite difference method category schema", + "allOf": [ + { + "$ref": "../category_diff.json" + } + ], + "properties": { + "tier2": { + "enum": [ + { + "name": "Finite Differences", + "slug": "fd" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/diff/fd.json b/schema/method_units/mathematical/diff/fd.json deleted file mode 100644 index f51e2ed0f..000000000 --- a/schema/method_units/mathematical/diff/fd.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/diff/fd", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Finite difference methods", - "allOf": [ - { - "$ref": "../diff.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier2": { - "enum": [ - { - "name": "Finite Differences", - "slug": "fd" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/discr.json b/schema/method_units/mathematical/discr.json deleted file mode 100644 index 6f9b9655c..000000000 --- a/schema/method_units/mathematical/discr.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/discr", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Discretization methods", - "allOf": [ - { - "$ref": "../unit_base.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier1": { - "enum": [ - { - "name": "Discretization", - "slug": "discr" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/discr/category_mesh.json b/schema/method_units/mathematical/discr/category_mesh.json new file mode 100644 index 000000000..04dbfe72c --- /dev/null +++ b/schema/method_units/mathematical/discr/category_mesh.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/discr/category-mesh", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Meshing method category schema", + "allOf": [ + { + "$ref": "../category_discr.json" + } + ], + "properties": { + "tier2": { + "enum": [ + { + "name": "Meshing", + "slug": "mesh" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/discr/mesh.json b/schema/method_units/mathematical/discr/mesh.json deleted file mode 100644 index bb9cde030..000000000 --- a/schema/method_units/mathematical/discr/mesh.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/discr/mesh", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Meshing methods", - "allOf": [ - { - "$ref": "../discr.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier2": { - "enum": [ - { - "name": "Meshing", - "slug": "mesh" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/discr/mesh/category_hybrid.json b/schema/method_units/mathematical/discr/mesh/category_hybrid.json new file mode 100644 index 000000000..3cb1558fc --- /dev/null +++ b/schema/method_units/mathematical/discr/mesh/category_hybrid.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/discr/mesh/category-hybrid", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Hybrid meshing category schema", + "allOf": [ + { + "$ref": "../category_mesh.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Hybrid Mesh", + "slug": "hybrid" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/discr/mesh/category_nstruct.json b/schema/method_units/mathematical/discr/mesh/category_nstruct.json new file mode 100644 index 000000000..d5aa28a98 --- /dev/null +++ b/schema/method_units/mathematical/discr/mesh/category_nstruct.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/discr/mesh/category-nstruct", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Unstructured meshing category schema", + "allOf": [ + { + "$ref": "../category_mesh.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Unstructured Mesh", + "slug": "nstruct" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/discr/mesh/category_struct.json b/schema/method_units/mathematical/discr/mesh/category_struct.json new file mode 100644 index 000000000..9dd1ab2b8 --- /dev/null +++ b/schema/method_units/mathematical/discr/mesh/category_struct.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/discr/mesh/category-struct", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Structured meshing category schema", + "allOf": [ + { + "$ref": "../category_mesh.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Structured Mesh", + "slug": "struct" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/discr/mesh/hybrid.json b/schema/method_units/mathematical/discr/mesh/hybrid.json deleted file mode 100644 index 4c745baad..000000000 --- a/schema/method_units/mathematical/discr/mesh/hybrid.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/discr/mesh/hybrid", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Hybrid meshing methods", - "allOf": [ - { - "$ref": "../mesh.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier3": { - "enum": [ - { - "name": "Hybrid Mesh", - "slug": "hybrid" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/discr/mesh/nstruct.json b/schema/method_units/mathematical/discr/mesh/nstruct.json deleted file mode 100644 index 2e6cba731..000000000 --- a/schema/method_units/mathematical/discr/mesh/nstruct.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/discr/mesh/nstruct", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Unstructured meshing methods", - "allOf": [ - { - "$ref": "../mesh.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier3": { - "enum": [ - { - "name": "Unstructured Mesh", - "slug": "nstruct" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/discr/mesh/struct.json b/schema/method_units/mathematical/discr/mesh/struct.json deleted file mode 100644 index 06bd240bb..000000000 --- a/schema/method_units/mathematical/discr/mesh/struct.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/discr/mesh/struct", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Structured meshing methods", - "allOf": [ - { - "$ref": "../mesh.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier3": { - "enum": [ - { - "name": "Structured Mesh", - "slug": "struct" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/discr/mesh/struct/cartesian.json b/schema/method_units/mathematical/discr/mesh/struct/cartesian.json deleted file mode 100644 index 052ae7713..000000000 --- a/schema/method_units/mathematical/discr/mesh/struct/cartesian.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/discr/mesh/struct/cartesian", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "Cartesian grid schema", - "allOf": [ - { - "$ref": "../struct.json" - } - ], - "properties": { - "categories": { - "properties": { - "type": { - "enum": [ - { - "name": "Cartesian Grid", - "slug": "cartesian" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/discr/mesh/struct/category_cartesian.json b/schema/method_units/mathematical/discr/mesh/struct/category_cartesian.json new file mode 100644 index 000000000..9b218c692 --- /dev/null +++ b/schema/method_units/mathematical/discr/mesh/struct/category_cartesian.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/discr/mesh/struct/category-cartesian", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "Cartesian grid schema", + "allOf": [ + { + "$ref": "../category_struct.json" + } + ], + "properties": { + "type": { + "enum": [ + { + "name": "Cartesian Grid", + "slug": "cartesian" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/fapprx.json b/schema/method_units/mathematical/fapprx.json deleted file mode 100644 index e8049f336..000000000 --- a/schema/method_units/mathematical/fapprx.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/fapprx", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Unstructured meshing methods", - "allOf": [ - { - "$ref": "../unit_base.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier1": { - "enum": [ - { - "name": "Function Approximation", - "slug": "fapprx" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/fapprx/basisexp.json b/schema/method_units/mathematical/fapprx/basisexp.json deleted file mode 100644 index 461047080..000000000 --- a/schema/method_units/mathematical/fapprx/basisexp.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/fapprx/basisexp", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Basis expansion methods", - "allOf": [ - { - "$ref": "../fapprx.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier2": { - "enum": [ - { - "name": "Basis Expansion", - "slug": "basisexp" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/fapprx/category_basisexp.json b/schema/method_units/mathematical/fapprx/category_basisexp.json new file mode 100644 index 000000000..74c536df1 --- /dev/null +++ b/schema/method_units/mathematical/fapprx/category_basisexp.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/fapprx/category-basisexp", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Basis expansion category schema", + "allOf": [ + { + "$ref": "../category_fapprx.json" + } + ], + "properties": { + "tier2": { + "enum": [ + { + "name": "Basis Expansion", + "slug": "basisexp" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/fapprx/category_ipol.json b/schema/method_units/mathematical/fapprx/category_ipol.json new file mode 100644 index 000000000..d440a9afc --- /dev/null +++ b/schema/method_units/mathematical/fapprx/category_ipol.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/fapprx/category-ipol", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Interpolation category schema", + "allOf": [ + { + "$ref": "../category_fapprx.json" + } + ], + "properties": { + "tier2": { + "enum": [ + { + "name": "Interpolation", + "slug": "ipol" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/fapprx/ipol.json b/schema/method_units/mathematical/fapprx/ipol.json deleted file mode 100644 index 3863c9cb6..000000000 --- a/schema/method_units/mathematical/fapprx/ipol.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/fapprx/ipol", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Interpolation methods", - "allOf": [ - { - "$ref": "../fapprx.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier2": { - "enum": [ - { - "name": "Interpolation", - "slug": "ipol" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/fapprx/ipol/category_lin.json b/schema/method_units/mathematical/fapprx/ipol/category_lin.json new file mode 100644 index 000000000..e2e3781de --- /dev/null +++ b/schema/method_units/mathematical/fapprx/ipol/category_lin.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/fapprx/ipol/category-lin", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Linear interpolation category schema", + "allOf": [ + { + "$ref": "../category_ipol.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Linear Interpolation", + "slug": "lin" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/fapprx/ipol/category_poly.json b/schema/method_units/mathematical/fapprx/ipol/category_poly.json new file mode 100644 index 000000000..15e09a40f --- /dev/null +++ b/schema/method_units/mathematical/fapprx/ipol/category_poly.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/fapprx/ipol/category-poly", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Polynomial interpolation category schema", + "allOf": [ + { + "$ref": "../category_ipol.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Polynomial Interpolation", + "slug": "poly" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/fapprx/ipol/category_spline.json b/schema/method_units/mathematical/fapprx/ipol/category_spline.json new file mode 100644 index 000000000..8ffca83a2 --- /dev/null +++ b/schema/method_units/mathematical/fapprx/ipol/category_spline.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/fapprx/ipol/category-spline", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Spline interpolation category schema", + "allOf": [ + { + "$ref": "../category_ipol.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Spline Interpolation", + "slug": "spline" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/fapprx/ipol/lin.json b/schema/method_units/mathematical/fapprx/ipol/lin.json deleted file mode 100644 index 826ecbf90..000000000 --- a/schema/method_units/mathematical/fapprx/ipol/lin.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/fapprx/ipol/lin", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Linear interpolation methods", - "allOf": [ - { - "$ref": "../ipol.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier3": { - "enum": [ - { - "name": "Linear Interpolation", - "slug": "lin" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/fapprx/ipol/poly.json b/schema/method_units/mathematical/fapprx/ipol/poly.json deleted file mode 100644 index e440491cb..000000000 --- a/schema/method_units/mathematical/fapprx/ipol/poly.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/fapprx/ipol/poly", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Polynomial interpolation methods", - "allOf": [ - { - "$ref": "../ipol.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier3": { - "enum": [ - { - "name": "Polynomial Interpolation", - "slug": "poly" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/fapprx/ipol/spline.json b/schema/method_units/mathematical/fapprx/ipol/spline.json deleted file mode 100644 index 8bb7f8325..000000000 --- a/schema/method_units/mathematical/fapprx/ipol/spline.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/fapprx/ipol/spline", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Spline interpolation methods", - "allOf": [ - { - "$ref": "../ipol.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier3": { - "enum": [ - { - "name": "Spline Interpolation", - "slug": "spline" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/intgr.json b/schema/method_units/mathematical/intgr.json deleted file mode 100644 index 0f68731ed..000000000 --- a/schema/method_units/mathematical/intgr.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/intgr", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Integration methods", - "allOf": [ - { - "$ref": "../unit_base.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier1": { - "enum": [ - { - "name": "Integration", - "slug": "intgr" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/intgr/category_diffeq.json b/schema/method_units/mathematical/intgr/category_diffeq.json new file mode 100644 index 000000000..ebe26270f --- /dev/null +++ b/schema/method_units/mathematical/intgr/category_diffeq.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/intgr/category-diffeq", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Methods for the numerical integration of differential equations", + "allOf": [ + { + "$ref": "../category_intgr.json" + } + ], + "properties": { + "tier2": { + "enum": [ + { + "name": "Numerical Integration of Differential Equations", + "slug": "diffeq" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/intgr/category_numquad.json b/schema/method_units/mathematical/intgr/category_numquad.json new file mode 100644 index 000000000..91913d7c5 --- /dev/null +++ b/schema/method_units/mathematical/intgr/category_numquad.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/intgr/category-numquad", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Methods for the numerical quadrature", + "allOf": [ + { + "$ref": "../category_intgr.json" + } + ], + "properties": { + "tier2": { + "enum": [ + { + "name": "Numerical Quadrature", + "slug": "numquad" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/intgr/category_transf.json b/schema/method_units/mathematical/intgr/category_transf.json new file mode 100644 index 000000000..2b3be720f --- /dev/null +++ b/schema/method_units/mathematical/intgr/category_transf.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/intgr/category-transf", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Integral transform methods", + "allOf": [ + { + "$ref": "../category_intgr.json" + } + ], + "properties": { + "tier2": { + "enum": [ + { + "name": "Integral Transformation", + "slug": "transf" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/intgr/diffeq.json b/schema/method_units/mathematical/intgr/diffeq.json deleted file mode 100644 index f1e7619a9..000000000 --- a/schema/method_units/mathematical/intgr/diffeq.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/intgr/diffeq", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Methods for the numerical integration of differential equations", - "allOf": [ - { - "$ref": "../intgr.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier2": { - "enum": [ - { - "name": "Numerical Integration of Differential Equations", - "slug": "diffeq" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/intgr/diffeq/category_order1.json b/schema/method_units/mathematical/intgr/diffeq/category_order1.json new file mode 100644 index 000000000..fae90644d --- /dev/null +++ b/schema/method_units/mathematical/intgr/diffeq/category_order1.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/intgr/diffeq/category-order1", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Categories for the numerical integration of differential equations", + "allOf": [ + { + "$ref": "../category_diffeq.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "First Order Integrator", + "slug": "order1" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/intgr/diffeq/category_order2.json b/schema/method_units/mathematical/intgr/diffeq/category_order2.json new file mode 100644 index 000000000..d1581f598 --- /dev/null +++ b/schema/method_units/mathematical/intgr/diffeq/category_order2.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/intgr/diffeq/category-order2", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Categories for the numerical integration of differential equations", + "allOf": [ + { + "$ref": "../category_diffeq.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Second Order Integrator", + "slug": "order2" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/intgr/diffeq/order1.json b/schema/method_units/mathematical/intgr/diffeq/order1.json deleted file mode 100644 index 0e50e232b..000000000 --- a/schema/method_units/mathematical/intgr/diffeq/order1.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/intgr/diffeq/order1", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Methods for the numerical integration of differential equations", - "allOf": [ - { - "$ref": "../diffeq.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier3": { - "enum": [ - { - "name": "First Order Integrator", - "slug": "order1" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/intgr/diffeq/order2.json b/schema/method_units/mathematical/intgr/diffeq/order2.json deleted file mode 100644 index c29950026..000000000 --- a/schema/method_units/mathematical/intgr/diffeq/order2.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/intgr/diffeq/order2", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Methods for the numerical integration of differential equations", - "allOf": [ - { - "$ref": "../diffeq.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier3": { - "enum": [ - { - "name": "Second Order Integrator", - "slug": "order2" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/intgr/numquad.json b/schema/method_units/mathematical/intgr/numquad.json deleted file mode 100644 index d3cbefba5..000000000 --- a/schema/method_units/mathematical/intgr/numquad.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/intgr/numquad", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Methods for the numerical quadrature", - "allOf": [ - { - "$ref": "../intgr.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier2": { - "enum": [ - { - "name": "Numerical Quadrature", - "slug": "numquad" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/intgr/numquad/analytic.json b/schema/method_units/mathematical/intgr/numquad/analytic.json deleted file mode 100644 index 118516434..000000000 --- a/schema/method_units/mathematical/intgr/numquad/analytic.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/intgr/numquad/analytic", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Gaussian quadrature rules", - "allOf": [ - { - "$ref": "../numquad.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier3": { - "enum": [ - { - "name": "Analytic Integral", - "slug": "analytic" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/intgr/numquad/analytic/category_volume.json b/schema/method_units/mathematical/intgr/numquad/analytic/category_volume.json new file mode 100644 index 000000000..f905fb586 --- /dev/null +++ b/schema/method_units/mathematical/intgr/numquad/analytic/category_volume.json @@ -0,0 +1,56 @@ +{ + "schemaId": "method-units/mathematical/intgr/numquad/analytic/category-volume", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "analytic volume integral category schema", + "allOf": [ + { + "$ref": "../category_analytic.json" + } + ], + "properties": { + "type": { + "enum": [ + { + "name": "Volume Integral", + "slug": "volume" + } + ] + }, + "subtype": { + "enum": [ + { + "name": "Sphere", + "slug": "sphere" + }, + { + "name": "Cube", + "slug": "cube" + }, + { + "name": "Rectangular Prism", + "slug": "rect-prism" + }, + { + "name": "Triangular Prism", + "slug": "tri-prism" + }, + { + "name": "Cylinder", + "slug": "cylinder" + }, + { + "name": "Cone", + "slug": "cone" + }, + { + "name": "Tetrahedron", + "slug": "tetrahedron" + }, + { + "name": "Square Pyramid", + "slug": "sq-pyr" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/intgr/numquad/analytic/volume.json b/schema/method_units/mathematical/intgr/numquad/analytic/volume.json index d93e7223e..7bb3cd275 100644 --- a/schema/method_units/mathematical/intgr/numquad/analytic/volume.json +++ b/schema/method_units/mathematical/intgr/numquad/analytic/volume.json @@ -1,60 +1,15 @@ { "schemaId": "method-units/mathematical/intgr/numquad/analytic/volume", "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Gaussian quadrature rules", + "description": "Analytic volume integral schema", "allOf": [ { - "$ref": "../analytic.json" + "$ref": "../../../../unit_base.json" } ], "properties": { "categories": { - "properties": { - "type": { - "enum": [ - { - "name": "Volume Integral", - "slug": "volume" - } - ] - }, - "subtype": { - "enum": [ - { - "name": "Sphere", - "slug": "sphere" - }, - { - "name": "Cube", - "slug": "cube" - }, - { - "name": "Rectangular Prism", - "slug": "rect-prism" - }, - { - "name": "Triangular Prism", - "slug": "tri-prism" - }, - { - "name": "Cylinder", - "slug": "cylinder" - }, - { - "name": "Cone", - "slug": "cone" - }, - { - "name": "Tetrahedron", - "slug": "tetrahedron" - }, - { - "name": "Square Pyramid", - "slug": "sq-pyr" - } - ] - } - } + "$ref": "category_volume.json" } } } diff --git a/schema/method_units/mathematical/intgr/numquad/category_analytic.json b/schema/method_units/mathematical/intgr/numquad/category_analytic.json new file mode 100644 index 000000000..33afb1ff6 --- /dev/null +++ b/schema/method_units/mathematical/intgr/numquad/category_analytic.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/intgr/numquad/category-analytic", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Gaussian quadrature rules", + "allOf": [ + { + "$ref": "../category_numquad.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Analytic Integral", + "slug": "analytic" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/intgr/numquad/category_gauss.json b/schema/method_units/mathematical/intgr/numquad/category_gauss.json new file mode 100644 index 000000000..0d586634e --- /dev/null +++ b/schema/method_units/mathematical/intgr/numquad/category_gauss.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/intgr/numquad/category-gauss", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Gaussian quadrature rules", + "allOf": [ + { + "$ref": "../category_numquad.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Gaussian Quadrature", + "slug": "gauss" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/intgr/numquad/category_newcot.json b/schema/method_units/mathematical/intgr/numquad/category_newcot.json new file mode 100644 index 000000000..23897c32d --- /dev/null +++ b/schema/method_units/mathematical/intgr/numquad/category_newcot.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/intgr/numquad/category-newcot", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Newton-Cotes quadrature rules", + "allOf": [ + { + "$ref": "../category_numquad.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Newton-Cotes Quadrature", + "slug": "newcot" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/intgr/numquad/gauss.json b/schema/method_units/mathematical/intgr/numquad/gauss.json deleted file mode 100644 index 5d2b8c298..000000000 --- a/schema/method_units/mathematical/intgr/numquad/gauss.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/intgr/numquad/gauss", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Gaussian quadrature rules", - "allOf": [ - { - "$ref": "../numquad.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier3": { - "enum": [ - { - "name": "Gaussian Quadrature", - "slug": "gauss" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/intgr/numquad/newcot.json b/schema/method_units/mathematical/intgr/numquad/newcot.json deleted file mode 100644 index 3e603247a..000000000 --- a/schema/method_units/mathematical/intgr/numquad/newcot.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/intgr/numquad/newcot", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Newton-Cotes quadrature rules", - "allOf": [ - { - "$ref": "../numquad.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier3": { - "enum": [ - { - "name": "Newton-Cotes Quadrature", - "slug": "newcot" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/intgr/transf.json b/schema/method_units/mathematical/intgr/transf.json deleted file mode 100644 index 6c8e76aed..000000000 --- a/schema/method_units/mathematical/intgr/transf.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/intgr/transf", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Integral transform methods", - "allOf": [ - { - "$ref": "../intgr.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier2": { - "enum": [ - { - "name": "Integral Transformation", - "slug": "transf" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/intgr/transf/category_fourier.json b/schema/method_units/mathematical/intgr/transf/category_fourier.json new file mode 100644 index 000000000..3cd91462d --- /dev/null +++ b/schema/method_units/mathematical/intgr/transf/category_fourier.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/intgr/transf/category-fourier", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Fourier transform methods", + "allOf": [ + { + "$ref": "../category_transf.json" + } + ], + "properties": { + "type": { + "enum": [ + { + "name": "Fourier Transformation", + "slug": "fourier-transf" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/intgr/transf/fourier.json b/schema/method_units/mathematical/intgr/transf/fourier.json deleted file mode 100644 index a1b71ed9e..000000000 --- a/schema/method_units/mathematical/intgr/transf/fourier.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/intgr/transf/fourier", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Fourier transform methods", - "allOf": [ - { - "$ref": "../transf.json" - } - ], - "properties": { - "categories": { - "properties": { - "type": { - "enum": [ - { - "name": "Fourier Transformation", - "slug": "fourier-transf" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/linalg.json b/schema/method_units/mathematical/linalg.json deleted file mode 100644 index 51394c26b..000000000 --- a/schema/method_units/mathematical/linalg.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/linalg", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Linear Algebra methods", - "allOf": [ - { - "$ref": "../unit_base.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier1": { - "enum": [ - { - "name": "Linear Algebra", - "slug": "linalg" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/linalg/category_dcomp.json b/schema/method_units/mathematical/linalg/category_dcomp.json new file mode 100644 index 000000000..3bef9c471 --- /dev/null +++ b/schema/method_units/mathematical/linalg/category_dcomp.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/linalg/category-dcomp", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Integration methods", + "allOf": [ + { + "$ref": "../category_linalg.json" + } + ], + "properties": { + "tier2": { + "enum": [ + { + "name": "Decomposition", + "slug": "dcomp" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/linalg/category_diag.json b/schema/method_units/mathematical/linalg/category_diag.json new file mode 100644 index 000000000..281a49587 --- /dev/null +++ b/schema/method_units/mathematical/linalg/category_diag.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/linalg/category-diag", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Matrix diagonalization methods", + "allOf": [ + { + "$ref": "../category_linalg.json" + } + ], + "properties": { + "tier2": { + "enum": [ + { + "name": "Diagonalization", + "slug": "diag" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/linalg/category_lintra.json b/schema/method_units/mathematical/linalg/category_lintra.json new file mode 100644 index 000000000..9a8114c34 --- /dev/null +++ b/schema/method_units/mathematical/linalg/category_lintra.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/linalg/category-lintra", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Linear transformation methods", + "allOf": [ + { + "$ref": "../category_linalg.json" + } + ], + "properties": { + "tier2": { + "enum": [ + { + "name": "Linear Transformation", + "slug": "lintra" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/linalg/category_matf.json b/schema/method_units/mathematical/linalg/category_matf.json new file mode 100644 index 000000000..02ebc8122 --- /dev/null +++ b/schema/method_units/mathematical/linalg/category_matf.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/linalg/category-matf", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Matrix function methods", + "allOf": [ + { + "$ref": "../category_linalg.json" + } + ], + "properties": { + "tier2": { + "enum": [ + { + "name": "Matrix Function", + "slug": "matf" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/linalg/dcomp.json b/schema/method_units/mathematical/linalg/dcomp.json deleted file mode 100644 index 5d114a711..000000000 --- a/schema/method_units/mathematical/linalg/dcomp.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/linalg/dcomp", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Integration methods", - "allOf": [ - { - "$ref": "../linalg.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier2": { - "enum": [ - { - "name": "Decomposition", - "slug": "dcomp" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/linalg/diag.json b/schema/method_units/mathematical/linalg/diag.json deleted file mode 100644 index d34bb46e4..000000000 --- a/schema/method_units/mathematical/linalg/diag.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/linalg/diag", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Matrix diagonalization methods", - "allOf": [ - { - "$ref": "../linalg.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier2": { - "enum": [ - { - "name": "Diagonalization", - "slug": "diag" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/linalg/diag/category_davidson.json b/schema/method_units/mathematical/linalg/diag/category_davidson.json new file mode 100644 index 000000000..fef154eba --- /dev/null +++ b/schema/method_units/mathematical/linalg/diag/category_davidson.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/linalg/diag/category-davidson", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Davidson diagonalization method", + "allOf": [ + { + "$ref": "../category_diag.json" + } + ], + "properties": { + "type": { + "enum": [ + { + "name": "Davidson diagonalization", + "slug": "davidson" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/linalg/diag/davidson.json b/schema/method_units/mathematical/linalg/diag/davidson.json index 3d96a7d1a..39d40e440 100644 --- a/schema/method_units/mathematical/linalg/diag/davidson.json +++ b/schema/method_units/mathematical/linalg/diag/davidson.json @@ -4,21 +4,12 @@ "description": "Davidson diagonalization method", "allOf": [ { - "$ref": "../diag.json" + "$ref": "../../../unit_base.json" } ], "properties": { "categories": { - "properties": { - "type": { - "enum": [ - { - "name": "Davidson diagonalization", - "slug": "davidson" - } - ] - } - } + "$ref": "category_davidson.json" } } } diff --git a/schema/method_units/mathematical/linalg/lintra.json b/schema/method_units/mathematical/linalg/lintra.json deleted file mode 100644 index b9fda3d46..000000000 --- a/schema/method_units/mathematical/linalg/lintra.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/linalg/lintra", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Linear transformation methods", - "allOf": [ - { - "$ref": "../linalg.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier2": { - "enum": [ - { - "name": "Linear Transformation", - "slug": "lintra" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/linalg/matf.json b/schema/method_units/mathematical/linalg/matf.json deleted file mode 100644 index 7f4328383..000000000 --- a/schema/method_units/mathematical/linalg/matf.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/linalg/matf", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Matrix function methods", - "allOf": [ - { - "$ref": "../linalg.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier2": { - "enum": [ - { - "name": "Matrix Function", - "slug": "matf" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/opt.json b/schema/method_units/mathematical/opt.json deleted file mode 100644 index e31565994..000000000 --- a/schema/method_units/mathematical/opt.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/opt", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Integration methods", - "allOf": [ - { - "$ref": "../unit_base.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier1": { - "enum": [ - { - "name": "Optimization", - "slug": "opt" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/opt/category_diff.json b/schema/method_units/mathematical/opt/category_diff.json new file mode 100644 index 000000000..09f2bd2a1 --- /dev/null +++ b/schema/method_units/mathematical/opt/category_diff.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/opt/category-diff", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Optimization methods for differentiable functions category schema", + "allOf": [ + { + "$ref": "../category_opt.json" + } + ], + "properties": { + "tier2": { + "enum": [ + { + "name": "Differentiable Functions", + "slug": "diff" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/opt/category_ndiff.json b/schema/method_units/mathematical/opt/category_ndiff.json new file mode 100644 index 000000000..fb4e3ab08 --- /dev/null +++ b/schema/method_units/mathematical/opt/category_ndiff.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/opt/category-ndiff", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Optimization methods for non-differentiable functions category schema", + "allOf": [ + { + "$ref": "../category_opt.json" + } + ], + "properties": { + "tier2": { + "enum": [ + { + "name": "Non-differentiable Functions", + "slug": "ndiff" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/opt/category_root.json b/schema/method_units/mathematical/opt/category_root.json new file mode 100644 index 000000000..4c9663705 --- /dev/null +++ b/schema/method_units/mathematical/opt/category_root.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/opt/category-root", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Root finding category schema", + "allOf": [ + { + "$ref": "../category_opt.json" + } + ], + "properties": { + "tier2": { + "enum": [ + { + "name": "Root Finding", + "slug": "root" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/opt/diff.json b/schema/method_units/mathematical/opt/diff.json deleted file mode 100644 index e3fa1fd95..000000000 --- a/schema/method_units/mathematical/opt/diff.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/opt/diff", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Optimization methods for differentiable functions", - "allOf": [ - { - "$ref": "../opt.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier2": { - "enum": [ - { - "name": "Differentiable Functions", - "slug": "diff" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/opt/diff/bracket.json b/schema/method_units/mathematical/opt/diff/bracket.json deleted file mode 100644 index c21c79df0..000000000 --- a/schema/method_units/mathematical/opt/diff/bracket.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/opt/diff/bracket", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Bracket algorithms for the optimization of differentiable functions", - "allOf": [ - { - "$ref": "../diff.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier3": { - "enum": [ - { - "name": "Bracketing Algorithm", - "slug": "bracket" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/opt/diff/category_bracket.json b/schema/method_units/mathematical/opt/diff/category_bracket.json new file mode 100644 index 000000000..1d722905f --- /dev/null +++ b/schema/method_units/mathematical/opt/diff/category_bracket.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/opt/diff/category-bracket", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Bracket algorithms for the optimization of differentiable functions", + "allOf": [ + { + "$ref": "../category_diff.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Bracketing Algorithm", + "slug": "bracket" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/opt/diff/category_local.json b/schema/method_units/mathematical/opt/diff/category_local.json new file mode 100644 index 000000000..1a07503d3 --- /dev/null +++ b/schema/method_units/mathematical/opt/diff/category_local.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/opt/diff/category-local", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Local descent methods for the optimization of differentiable functions", + "allOf": [ + { + "$ref": "../category_diff.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Local Descent", + "slug": "local" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/opt/diff/category_order1.json b/schema/method_units/mathematical/opt/diff/category_order1.json new file mode 100644 index 000000000..fab4d1dc1 --- /dev/null +++ b/schema/method_units/mathematical/opt/diff/category_order1.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/opt/diff/category-order1", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "First order algorithms for the optimization of differentiable functions", + "allOf": [ + { + "$ref": "../category_diff.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "First Order Algorithm", + "slug": "order1" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/opt/diff/category_order2.json b/schema/method_units/mathematical/opt/diff/category_order2.json new file mode 100644 index 000000000..e8582b238 --- /dev/null +++ b/schema/method_units/mathematical/opt/diff/category_order2.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/opt/diff/category-order2", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Second order algorithms for the optimization of differentiable functions", + "allOf": [ + { + "$ref": "../category_diff.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Second Order Algorithm", + "slug": "order2" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/opt/diff/category_ordern.json b/schema/method_units/mathematical/opt/diff/category_ordern.json new file mode 100644 index 000000000..0ae7f726e --- /dev/null +++ b/schema/method_units/mathematical/opt/diff/category_ordern.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/opt/diff/category-ordern", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Mixed order and higher order algorithms for the optimization of differentiable functions", + "allOf": [ + { + "$ref": "../category_diff.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Mixed/Higher Order Algorithm", + "slug": "ordern" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/opt/diff/local.json b/schema/method_units/mathematical/opt/diff/local.json deleted file mode 100644 index d3e1c556e..000000000 --- a/schema/method_units/mathematical/opt/diff/local.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/opt/diff/local", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Local descent methods for the optimization of differentiable functions", - "allOf": [ - { - "$ref": "../diff.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier3": { - "enum": [ - { - "name": "Local Descent", - "slug": "local" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/opt/diff/order1.json b/schema/method_units/mathematical/opt/diff/order1.json deleted file mode 100644 index 8aa4f9afc..000000000 --- a/schema/method_units/mathematical/opt/diff/order1.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/opt/diff/order1", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "First order algorithms for the optimization of differentiable functions", - "allOf": [ - { - "$ref": "../diff.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier3": { - "enum": [ - { - "name": "First Order Algorithm", - "slug": "order1" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/opt/diff/order2.json b/schema/method_units/mathematical/opt/diff/order2.json deleted file mode 100644 index 85282f9ac..000000000 --- a/schema/method_units/mathematical/opt/diff/order2.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/opt/diff/order2", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Second order algorithms for the optimization of differentiable functions", - "allOf": [ - { - "$ref": "../diff.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier3": { - "enum": [ - { - "name": "Second Order Algorithm", - "slug": "order2" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/opt/diff/ordern.json b/schema/method_units/mathematical/opt/diff/ordern.json deleted file mode 100644 index cdf90b2df..000000000 --- a/schema/method_units/mathematical/opt/diff/ordern.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/opt/diff/ordern", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Mixed order and higher order algorithms for the optimization of differentiable functions", - "allOf": [ - { - "$ref": "../diff.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier3": { - "enum": [ - { - "name": "Mixed/Higher Order Algorithm", - "slug": "ordern" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/opt/diff/ordern/category_cg.json b/schema/method_units/mathematical/opt/diff/ordern/category_cg.json new file mode 100644 index 000000000..0cc1a00cf --- /dev/null +++ b/schema/method_units/mathematical/opt/diff/ordern/category_cg.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/opt/diff/ordern/category-cg", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "conjugate gradient method schema", + "allOf": [ + { + "$ref": "../category_ordern.json" + } + ], + "properties": { + "type": { + "enum": [ + { + "name": "Conjugate Gradient", + "slug": "cg" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/opt/diff/ordern/cg.json b/schema/method_units/mathematical/opt/diff/ordern/cg.json index 7d5bf195d..bcc48e80e 100644 --- a/schema/method_units/mathematical/opt/diff/ordern/cg.json +++ b/schema/method_units/mathematical/opt/diff/ordern/cg.json @@ -4,21 +4,12 @@ "description": "conjugate gradient method schema", "allOf": [ { - "$ref": "../ordern.json" + "$ref": "../../../../unit_base.json" } ], "properties": { "categories": { - "properties": { - "type": { - "enum": [ - { - "name": "Conjugate Gradient", - "slug": "cg" - } - ] - } - } + "$ref": "category_cg.json" } } } diff --git a/schema/method_units/mathematical/opt/ndiff.json b/schema/method_units/mathematical/opt/ndiff.json deleted file mode 100644 index 98a3dc352..000000000 --- a/schema/method_units/mathematical/opt/ndiff.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/opt/ndiff", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Optimization methods for non-differentiable functions", - "allOf": [ - { - "$ref": "../opt.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier2": { - "enum": [ - { - "name": "Non-differentiable Functions", - "slug": "ndiff" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/opt/ndiff/category_direct.json b/schema/method_units/mathematical/opt/ndiff/category_direct.json new file mode 100644 index 000000000..7c616563d --- /dev/null +++ b/schema/method_units/mathematical/opt/ndiff/category_direct.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/opt/ndiff/category-direct", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Direct algorithms for the optimization of non-differentiable functions category schema", + "allOf": [ + { + "$ref": "../category_ndiff.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Direct Algorithm", + "slug": "direct" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/opt/ndiff/category_pop.json b/schema/method_units/mathematical/opt/ndiff/category_pop.json new file mode 100644 index 000000000..f2156d347 --- /dev/null +++ b/schema/method_units/mathematical/opt/ndiff/category_pop.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/opt/ndiff/category-pop", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Population algorithms for the optmization of non-differentiable functions category schema", + "allOf": [ + { + "$ref": "../category_ndiff.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Population Algorithm", + "slug": "pop" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/opt/ndiff/category_stoch.json b/schema/method_units/mathematical/opt/ndiff/category_stoch.json new file mode 100644 index 000000000..d86f810b5 --- /dev/null +++ b/schema/method_units/mathematical/opt/ndiff/category_stoch.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/opt/ndiff/category-stoch", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Stochastic algorithms for the optmization of non-differentiable functions category schema", + "allOf": [ + { + "$ref": "../category_ndiff.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Stochastic Algorithm", + "slug": "stoch" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/opt/ndiff/direct.json b/schema/method_units/mathematical/opt/ndiff/direct.json deleted file mode 100644 index 8e17c584d..000000000 --- a/schema/method_units/mathematical/opt/ndiff/direct.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/opt/ndiff/direct", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Direct algorithms for the optimization of non-differentiable functions", - "allOf": [ - { - "$ref": "../ndiff.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier3": { - "enum": [ - { - "name": "Direct Algorithm", - "slug": "direct" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/opt/ndiff/pop.json b/schema/method_units/mathematical/opt/ndiff/pop.json deleted file mode 100644 index 5e6135476..000000000 --- a/schema/method_units/mathematical/opt/ndiff/pop.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/opt/ndiff/pop", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Population algorithms for the optmization of non-differentiable functions", - "allOf": [ - { - "$ref": "../ndiff.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier3": { - "enum": [ - { - "name": "Population Algorithm", - "slug": "pop" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/opt/ndiff/stoch.json b/schema/method_units/mathematical/opt/ndiff/stoch.json deleted file mode 100644 index e4066fe39..000000000 --- a/schema/method_units/mathematical/opt/ndiff/stoch.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/opt/ndiff/stoch", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Stochastic algorithms for the optmization of non-differentiable functions", - "allOf": [ - { - "$ref": "../ndiff.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier3": { - "enum": [ - { - "name": "Stochastic Algorithm", - "slug": "stoch" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/opt/root.json b/schema/method_units/mathematical/opt/root.json deleted file mode 100644 index 2d820e4cc..000000000 --- a/schema/method_units/mathematical/opt/root.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/opt/root", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Root finding methods", - "allOf": [ - { - "$ref": "../opt.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier2": { - "enum": [ - { - "name": "Root Finding", - "slug": "root" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/opt/root/bracket.json b/schema/method_units/mathematical/opt/root/bracket.json deleted file mode 100644 index 798e0a16a..000000000 --- a/schema/method_units/mathematical/opt/root/bracket.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/opt/root/bracket", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Bracketing method for finding roots", - "allOf": [ - { - "$ref": "../root.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier3": { - "enum": [ - { - "name": "Bracketing Algorithm", - "slug": "bracket" - } - ] - } - } - } - } -} diff --git a/schema/method_units/mathematical/opt/root/category_bracket.json b/schema/method_units/mathematical/opt/root/category_bracket.json new file mode 100644 index 000000000..1117024bd --- /dev/null +++ b/schema/method_units/mathematical/opt/root/category_bracket.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/opt/root/category-bracket", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Bracketing method for finding roots category schema", + "allOf": [ + { + "$ref": "../category_root.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Bracketing Algorithm", + "slug": "bracket" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/opt/root/category_iter.json b/schema/method_units/mathematical/opt/root/category_iter.json new file mode 100644 index 000000000..bd950892a --- /dev/null +++ b/schema/method_units/mathematical/opt/root/category_iter.json @@ -0,0 +1,20 @@ +{ + "schemaId": "method-units/mathematical/opt/root/category-iter", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "Iterative method for root finding category schema", + "allOf": [ + { + "$ref": "../category_root.json" + } + ], + "properties": { + "tier3": { + "enum": [ + { + "name": "Iterative", + "slug": "iter" + } + ] + } + } +} diff --git a/schema/method_units/mathematical/opt/root/iter.json b/schema/method_units/mathematical/opt/root/iter.json deleted file mode 100644 index f81cc8f96..000000000 --- a/schema/method_units/mathematical/opt/root/iter.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "schemaId": "method-units/mathematical/opt/root/iter", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Iterative method for root finding", - "allOf": [ - { - "$ref": "../root.json" - } - ], - "properties": { - "categories": { - "properties": { - "tier3": { - "enum": [ - { - "name": "Iterative", - "slug": "iter" - } - ] - } - } - } - } -} From c05d5c5f26e353513a344cb223a59fd5a75d63f1 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Thu, 27 Apr 2023 14:59:20 -0700 Subject: [PATCH 063/135] chore: adapted regression for unit method format --- example/method_units/regression.json | 65 +++++++++++++++++++ schema/method_units/category_regression.json | 24 +++++++ schema/method_units/regression.json | 25 +++++++ schema/method_units/regression/data.json | 24 +++++++ schema/method_units/regression/dataset.json | 21 ++++++ .../kernel_ridge/data_per_property.json | 45 +++++++++++++ .../regression/linear/data_per_property.json | 45 +++++++++++++ schema/method_units/regression/precision.json | 35 ++++++++++ schema/method_units/unit_base.json | 4 ++ 9 files changed, 288 insertions(+) create mode 100644 example/method_units/regression.json create mode 100644 schema/method_units/category_regression.json create mode 100644 schema/method_units/regression.json create mode 100644 schema/method_units/regression/data.json create mode 100644 schema/method_units/regression/dataset.json create mode 100644 schema/method_units/regression/kernel_ridge/data_per_property.json create mode 100644 schema/method_units/regression/linear/data_per_property.json create mode 100644 schema/method_units/regression/precision.json diff --git a/example/method_units/regression.json b/example/method_units/regression.json new file mode 100644 index 000000000..ae1597718 --- /dev/null +++ b/example/method_units/regression.json @@ -0,0 +1,65 @@ +{ + "data": { + "dataSet": { + "exabyteIds": [ + "LCthJ6E2QabYCZqf4", + "LCthJ6E2QabYCZqf5", + "LCthJ6E2QabYCZqf6", + "LCthJ6E2QabYCZqf7", + "LCthJ6E2QabYCZqf8", + "LCthJ6E2QabYCZqf9", + "LCthJ6E2QabYCZq10", + "LCthJ6E2QabYCZq11" + ], + "extra": {} + }, + "perProperty": [ + { + "intercept": 0.363, + "name": "band_gaps:direct", + "perFeature": [ + { + "coefficient": 0.015, + "importance": 0.134, + "name": "atomic_radius:Ge" + }, + { + "coefficient": 0.016, + "importance": 0.135, + "name": "atomic_radius:Si" + } + ] + }, + { + "intercept": 0.364, + "name": "band_gaps:indirect", + "perFeature": [ + { + "coefficient": 0.016, + "importance": 0.135, + "name": "atomic_radius:Ge" + }, + { + "coefficient": 0.017, + "importance": 0.136, + "name": "atomic_radius:Si" + } + ] + } + ] + }, + "precision": { + "perProperty": [ + { + "score": 0.8, + "trainingError": 0.002 + } + ] + }, + "categories": { + "type": "linear", + "subtype": "least_squares" + }, + "name": "Linear least squares regression", + "path": "/linear/leastsq" +} diff --git a/schema/method_units/category_regression.json b/schema/method_units/category_regression.json new file mode 100644 index 000000000..3703ca2f7 --- /dev/null +++ b/schema/method_units/category_regression.json @@ -0,0 +1,24 @@ +{ + "schemaId": "methods-directory/regression", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "linear methods schema", + "allOf": [ + { + "$ref": "../core/reusable/categories.json" + } + ], + "properties": { + "type": { + "enum": [ + "linear", + "kernel_ridge" + ] + }, + "subtype": { + "enum": [ + "least_squares", + "ridge" + ] + } + } +} diff --git a/schema/method_units/regression.json b/schema/method_units/regression.json new file mode 100644 index 000000000..0c47f3066 --- /dev/null +++ b/schema/method_units/regression.json @@ -0,0 +1,25 @@ +{ + "schemaId": "methods-directory/regression", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "linear methods schema", + "allOf": [ + { + "$ref": "unit_base.json" + } + ], + "properties": { + "categories": { + "$ref": "category_regression.json" + }, + "precision": { + "$ref": "regression/precision.json" + }, + "data": { + "$ref": "regression/data.json" + } + }, + "required": [ + "precision", + "data" + ] +} diff --git a/schema/method_units/regression/data.json b/schema/method_units/regression/data.json new file mode 100644 index 000000000..e7bda2f7f --- /dev/null +++ b/schema/method_units/regression/data.json @@ -0,0 +1,24 @@ +{ + "schemaId": "methods-directory/regression/data", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "regression data", + "type": "object", + "properties": { + "perProperty": { + "type": "array", + "items": { + "oneOf": [ + { + "$ref": "linear/data_per_property.json" + }, + { + "$ref": "kernel_ridge/data_per_property.json" + } + ] + } + }, + "dataSet": { + "$ref": "dataset.json" + } + } +} diff --git a/schema/method_units/regression/dataset.json b/schema/method_units/regression/dataset.json new file mode 100644 index 000000000..b57257285 --- /dev/null +++ b/schema/method_units/regression/dataset.json @@ -0,0 +1,21 @@ +{ + "schemaId": "methods-directory/regression/dataset", + "$schema": "http://json-schema.org/draft-04/schema#", + "description": "dataset for ml", + "type": "object", + "properties": { + "exabyteIds": { + "description": "array of exabyteIds for materials in dataset", + "type": "array", + "items": { + "type": "string" + } + }, + "extra": { + "description": "holder for any extra information, eg. coming from user-uploaded CSV file" + } + }, + "required": [ + "exabyteIds" + ] +} diff --git a/schema/method_units/regression/kernel_ridge/data_per_property.json b/schema/method_units/regression/kernel_ridge/data_per_property.json new file mode 100644 index 000000000..2c47ca9db --- /dev/null +++ b/schema/method_units/regression/kernel_ridge/data_per_property.json @@ -0,0 +1,45 @@ +{ + "schemaId": "methods-directory/regression/kernel-ridge/data-per-property", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "linear regression parameters schema", + "properties": { + "xFit": { + "description": "training data", + "type": "array" + }, + "dualCoefficients": { + "description": "dual coefficients", + "type": "array" + }, + "perFeature": { + "type": "array", + "description": "per-feature (property used for training the ML method/model) parameters", + "items": { + "$ref": "#/definitions/perFeatureItem" + } + } + }, + "required": [ + "xFit", + "dualCoefficients", + "perFeature" + ], + "definitions": { + "perFeatureItem": { + "type": "object", + "properties": { + "name": { + "description": "feature name", + "type": "string" + }, + "importance": { + "description": "pvalue: https://en.wikipedia.org/wiki/P-value", + "type": "number" + } + }, + "required": [ + "name" + ] + } + } +} diff --git a/schema/method_units/regression/linear/data_per_property.json b/schema/method_units/regression/linear/data_per_property.json new file mode 100644 index 000000000..6b6571af4 --- /dev/null +++ b/schema/method_units/regression/linear/data_per_property.json @@ -0,0 +1,45 @@ +{ + "schemaId": "methods-directory/regression/linear/data-per-property", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "linear regression parameters schema", + "properties": { + "intercept": { + "description": "intercept (shift) from the linear or non-linear fit of data points", + "type": "number" + }, + "perFeature": { + "type": "array", + "description": "per-feature (property used for training the ML method/model) parameters", + "items": { + "$ref": "#/definitions/perFeatureItem" + } + } + }, + "required": [ + "intercept", + "perFeature" + ], + "definitions": { + "perFeatureItem": { + "type": "object", + "properties": { + "coefficient": { + "description": "coefficient in linear regression", + "type": "number" + }, + "name": { + "description": "feature name", + "type": "string" + }, + "importance": { + "description": "pvalue: https://en.wikipedia.org/wiki/P-value", + "type": "number" + } + }, + "required": [ + "name", + "coefficient" + ] + } + } +} diff --git a/schema/method_units/regression/precision.json b/schema/method_units/regression/precision.json new file mode 100644 index 000000000..30edbc03e --- /dev/null +++ b/schema/method_units/regression/precision.json @@ -0,0 +1,35 @@ +{ + "schemaId": "methods-directory/regression/precision", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "regression precision", + "type": "object", + "properties": { + "perProperty": { + "type": "array", + "items": { + "$ref": "#/definitions/precisionPerProperty" + } + } + }, + "definitions": { + "precisionPerProperty": { + "properties": { + "name": { + "description": "property name in 'flattened' format", + "type": "string" + }, + "trainingError": { + "description": "training error of the estimator", + "type": "number" + }, + "score": { + "description": "prediction score of the estimator. Eg: r2_score", + "type": "number" + } + }, + "required": [ + "trainingError" + ] + } + } +} diff --git a/schema/method_units/unit_base.json b/schema/method_units/unit_base.json index 31537b7a0..738419011 100644 --- a/schema/method_units/unit_base.json +++ b/schema/method_units/unit_base.json @@ -23,6 +23,10 @@ "description": "Instructive parameters defining the method", "type": "object" }, + "precision": { + "description": "Object showing the actual possible precision based on theory and implementation", + "type": "object" + }, "data": { "description": "Additional numerically relevant data specific to method, eg. array of pseudopotentials", "type": "object" From 0a4cd1b887cd8df730e56167633ff0a5cf4dafc7 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Tue, 2 May 2023 17:17:31 -0700 Subject: [PATCH 064/135] chore: remove dft_unit_functionals.json --- .gitattributes | 1 - schema/models_directory/pb/qm/dft/dft_unit_functionals.json | 3 --- 2 files changed, 4 deletions(-) delete mode 100644 schema/models_directory/pb/qm/dft/dft_unit_functionals.json diff --git a/.gitattributes b/.gitattributes index 45116d385..e69de29bb 100644 --- a/.gitattributes +++ b/.gitattributes @@ -1 +0,0 @@ -/schema/models_directory/pb/qm/dft/dft_unit_functionals.json filter=lfs diff=lfs merge=lfs -text diff --git a/schema/models_directory/pb/qm/dft/dft_unit_functionals.json b/schema/models_directory/pb/qm/dft/dft_unit_functionals.json deleted file mode 100644 index 7fcd2325b..000000000 --- a/schema/models_directory/pb/qm/dft/dft_unit_functionals.json +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:436db14c7b738c0142e989db015fdfe7f036e7d421b292ed27a7f0557a036cf6 -size 36659 From 2d7700da09454507d3c11c055c447b17bb297cd5 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Tue, 2 May 2023 18:21:16 -0700 Subject: [PATCH 065/135] refactor: separate model category and directory --- example/model.json | 32 ++++++++++++++++++- .../pb/qm/abin/category_gw.json | 22 +++++++++++++ .../pb/qm/category_semp.json | 0 .../pb/qm/dft/category_ksdft.json | 0 .../{pb/qm/dft/ksdft => }/gga.json | 3 -- .../models_directory/{pb/qm/abin => }/gw.json | 3 -- .../{pb/qm/dft/ksdft => }/hybrid.json | 3 -- .../{pb/qm/dft/ksdft => }/lda.json | 3 -- .../models_directory/{st/det/ml => }/re.json | 3 -- .../category_pb.json | 2 +- .../category_st.json | 2 +- .../pb/category_qm.json | 2 +- .../pb/qm/abin/category_gw.json | 2 +- .../pb/qm/category_abin.json | 2 +- .../pb/qm/category_dft.json | 2 +- .../pb/qm/category_semp.json | 2 +- .../pb/qm/dft/category_ksdft.json | 2 +- .../pb/qm/dft/dft_unit_functionals_proto.json | 2 +- .../qm/dft/ksdft/category_double_hybrid.json | 2 +- .../pb/qm/dft/ksdft/category_gga.json | 2 +- .../pb/qm/dft/ksdft/category_hybrid.json | 2 +- .../pb/qm/dft/ksdft/category_lda.json | 2 +- .../pb/qm/dft/ksdft/category_mgga.json | 2 +- .../dft/mixins/double_hybrid_functional.json | 2 +- .../pb/qm/dft/mixins/enum_options.json | 0 .../pb/qm/dft/mixins/enum_options.yml | 0 .../pb/qm/dft/mixins/gga_functional.json | 2 +- .../pb/qm/dft/mixins/hybrid_functional.json | 2 +- .../pb/qm/dft/mixins/lda_functional.json | 2 +- .../pb/qm/dft/mixins/mgga_functional.json | 2 +- .../st/category_det.json | 2 +- .../st/det/category_ml.json | 2 +- .../st/det/ml/category_re.json | 2 +- .../unknown.json | 2 +- .../{pb/qm/dft/ksdft => }/double_hybrid.json | 14 ++++---- .../{pb/qm/dft/ksdft => }/gga.json | 16 +++++----- .../models_directory/{pb/qm/abin => }/gw.json | 18 +++++------ .../{pb/qm/dft/ksdft => }/hybrid.json | 16 +++++----- .../{pb/qm/dft/ksdft => }/lda.json | 16 +++++----- .../{pb/qm/dft/ksdft => }/mgga.json | 16 +++++----- .../models_directory/{st/det/ml => }/re.json | 6 ++-- 41 files changed, 127 insertions(+), 90 deletions(-) create mode 100644 example/models_category/pb/qm/abin/category_gw.json rename example/{models_directory => models_category}/pb/qm/category_semp.json (100%) rename example/{models_directory => models_category}/pb/qm/dft/category_ksdft.json (100%) rename example/models_directory/{pb/qm/dft/ksdft => }/gga.json (87%) rename example/models_directory/{pb/qm/abin => }/gw.json (86%) rename example/models_directory/{pb/qm/dft/ksdft => }/hybrid.json (86%) rename example/models_directory/{pb/qm/dft/ksdft => }/lda.json (86%) rename example/models_directory/{st/det/ml => }/re.json (81%) rename schema/{models_directory => models_category}/category_pb.json (88%) rename schema/{models_directory => models_category}/category_st.json (88%) rename schema/{models_directory => models_category}/pb/category_qm.json (88%) rename schema/{models_directory => models_category}/pb/qm/abin/category_gw.json (93%) rename schema/{models_directory => models_category}/pb/qm/category_abin.json (87%) rename schema/{models_directory => models_category}/pb/qm/category_dft.json (88%) rename schema/{models_directory => models_category}/pb/qm/category_semp.json (87%) rename schema/{models_directory => models_category}/pb/qm/dft/category_ksdft.json (86%) rename schema/{models_directory => models_category}/pb/qm/dft/dft_unit_functionals_proto.json (99%) rename schema/{models_directory => models_category}/pb/qm/dft/ksdft/category_double_hybrid.json (85%) rename schema/{models_directory => models_category}/pb/qm/dft/ksdft/category_gga.json (86%) rename schema/{models_directory => models_category}/pb/qm/dft/ksdft/category_hybrid.json (86%) rename schema/{models_directory => models_category}/pb/qm/dft/ksdft/category_lda.json (86%) rename schema/{models_directory => models_category}/pb/qm/dft/ksdft/category_mgga.json (86%) rename schema/{models_directory => models_category}/pb/qm/dft/mixins/double_hybrid_functional.json (74%) rename schema/{models_directory => models_category}/pb/qm/dft/mixins/enum_options.json (100%) rename schema/{models_directory => models_category}/pb/qm/dft/mixins/enum_options.yml (100%) rename schema/{models_directory => models_category}/pb/qm/dft/mixins/gga_functional.json (76%) rename schema/{models_directory => models_category}/pb/qm/dft/mixins/hybrid_functional.json (75%) rename schema/{models_directory => models_category}/pb/qm/dft/mixins/lda_functional.json (76%) rename schema/{models_directory => models_category}/pb/qm/dft/mixins/mgga_functional.json (76%) rename schema/{models_directory => models_category}/st/category_det.json (87%) rename schema/{models_directory => models_category}/st/det/category_ml.json (87%) rename schema/{models_directory => models_category}/st/det/ml/category_re.json (87%) rename schema/{models_directory => models_category}/unknown.json (94%) rename schema/models_directory/{pb/qm/dft/ksdft => }/double_hybrid.json (52%) rename schema/models_directory/{pb/qm/dft/ksdft => }/gga.json (53%) rename schema/models_directory/{pb/qm/abin => }/gw.json (58%) rename schema/models_directory/{pb/qm/dft/ksdft => }/hybrid.json (52%) rename schema/models_directory/{pb/qm/dft/ksdft => }/lda.json (53%) rename schema/models_directory/{pb/qm/dft/ksdft => }/mgga.json (53%) rename schema/models_directory/{st/det/ml => }/re.json (63%) diff --git a/example/model.json b/example/model.json index 7cb6bccc6..edf46bc71 100644 --- a/example/model.json +++ b/example/model.json @@ -1,3 +1,33 @@ { - "...": "include(models_directory/pb/qm/dft/ksdft/lda.json)" + "name": "PZ+U (magnetism)", + "categories": { + "tier1": { + "name": "physics-based", + "slug": "pb" + }, + "tier2": { + "name": "quantum-mechanical", + "slug": "qm" + }, + "tier3": { + "name": "density functional theory", + "slug": "dft" + }, + "type": { + "name": "Kohn-Sham DFT", + "slug": "ksdft" + }, + "subtype": { + "name": "Local Density Approximation", + "slug": "lda" + } + }, + "parameters": { + "functional": "pz", + "spinPolarization": "collinear", + "hubbardType": "U" + }, + "method": { + "...": "include(./method.json)" + } } diff --git a/example/models_category/pb/qm/abin/category_gw.json b/example/models_category/pb/qm/abin/category_gw.json new file mode 100644 index 000000000..3ba315e65 --- /dev/null +++ b/example/models_category/pb/qm/abin/category_gw.json @@ -0,0 +1,22 @@ +{ + "tier1": { + "name": "physics-based", + "slug": "pb" + }, + "tier2": { + "name": "quantum-mechanical", + "slug": "qm" + }, + "tier3": { + "name": "ab-initio", + "slug": "abin" + }, + "type": { + "name": "GW Approximation", + "slug": "gw" + }, + "subtype": { + "name": "eigenvalue self-consistent GW (evGW)", + "slug": "evgw" + } + } diff --git a/example/models_directory/pb/qm/category_semp.json b/example/models_category/pb/qm/category_semp.json similarity index 100% rename from example/models_directory/pb/qm/category_semp.json rename to example/models_category/pb/qm/category_semp.json diff --git a/example/models_directory/pb/qm/dft/category_ksdft.json b/example/models_category/pb/qm/dft/category_ksdft.json similarity index 100% rename from example/models_directory/pb/qm/dft/category_ksdft.json rename to example/models_category/pb/qm/dft/category_ksdft.json diff --git a/example/models_directory/pb/qm/dft/ksdft/gga.json b/example/models_directory/gga.json similarity index 87% rename from example/models_directory/pb/qm/dft/ksdft/gga.json rename to example/models_directory/gga.json index 8b516620f..58b4f7e8b 100644 --- a/example/models_directory/pb/qm/dft/ksdft/gga.json +++ b/example/models_directory/gga.json @@ -26,8 +26,5 @@ "functional": "pbe", "spinOrbitCoupling": true, "dispersionCorrection": "DFT-D3" - }, - "method": { - "...": "include(../../../../../methods_directory/pseudopotential.json)" } } diff --git a/example/models_directory/pb/qm/abin/gw.json b/example/models_directory/gw.json similarity index 86% rename from example/models_directory/pb/qm/abin/gw.json rename to example/models_directory/gw.json index c44e3c23d..d464a690b 100644 --- a/example/models_directory/pb/qm/abin/gw.json +++ b/example/models_directory/gw.json @@ -26,8 +26,5 @@ "functional": "pbe", "require": "/pb/qm/dft/ksdft/gga", "spinOrbitCoupling": true - }, - "method": { - "...": "include(../../../../methods_directory/pseudopotential.json)" } } diff --git a/example/models_directory/pb/qm/dft/ksdft/hybrid.json b/example/models_directory/hybrid.json similarity index 86% rename from example/models_directory/pb/qm/dft/ksdft/hybrid.json rename to example/models_directory/hybrid.json index 90b12e074..988b1a133 100644 --- a/example/models_directory/pb/qm/dft/ksdft/hybrid.json +++ b/example/models_directory/hybrid.json @@ -26,8 +26,5 @@ "functional": "hse06", "spinOrbitCoupling": true, "spinPolarization": "non-collinear" - }, - "method": { - "...": "include(../../../../../methods_directory/pseudopotential.json)" } } diff --git a/example/models_directory/pb/qm/dft/ksdft/lda.json b/example/models_directory/lda.json similarity index 86% rename from example/models_directory/pb/qm/dft/ksdft/lda.json rename to example/models_directory/lda.json index ac33f9357..dec793fff 100644 --- a/example/models_directory/pb/qm/dft/ksdft/lda.json +++ b/example/models_directory/lda.json @@ -26,8 +26,5 @@ "functional": "pz", "spinPolarization": "collinear", "hubbardType": "U" - }, - "method": { - "...": "include(../../../../../methods_directory/pseudopotential.json)" } } diff --git a/example/models_directory/st/det/ml/re.json b/example/models_directory/re.json similarity index 81% rename from example/models_directory/st/det/ml/re.json rename to example/models_directory/re.json index 356a123a7..4368d826c 100644 --- a/example/models_directory/st/det/ml/re.json +++ b/example/models_directory/re.json @@ -1,7 +1,4 @@ { - "method": { - "...": "include(../../../../methods_directory/regression.json)" - }, "categories": { "tier1": { "name": "statistical", diff --git a/schema/models_directory/category_pb.json b/schema/models_category/category_pb.json similarity index 88% rename from schema/models_directory/category_pb.json rename to schema/models_category/category_pb.json index 691d89c34..0d91821bc 100644 --- a/schema/models_directory/category_pb.json +++ b/schema/models_category/category_pb.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/category-pb", + "schemaId": "models-category/category-pb", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/category_st.json b/schema/models_category/category_st.json similarity index 88% rename from schema/models_directory/category_st.json rename to schema/models_category/category_st.json index 09f6a9c32..82a448bac 100644 --- a/schema/models_directory/category_st.json +++ b/schema/models_category/category_st.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/category-st", + "schemaId": "models-category/category-st", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/pb/category_qm.json b/schema/models_category/pb/category_qm.json similarity index 88% rename from schema/models_directory/pb/category_qm.json rename to schema/models_category/pb/category_qm.json index b29db0f16..38027ae07 100644 --- a/schema/models_directory/pb/category_qm.json +++ b/schema/models_category/pb/category_qm.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/category-qm", + "schemaId": "models-category/pb/category-qm", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Quantum mechanical category schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/abin/category_gw.json b/schema/models_category/pb/qm/abin/category_gw.json similarity index 93% rename from schema/models_directory/pb/qm/abin/category_gw.json rename to schema/models_category/pb/qm/abin/category_gw.json index 255083bee..2aadf71f7 100644 --- a/schema/models_directory/pb/qm/abin/category_gw.json +++ b/schema/models_category/pb/qm/abin/category_gw.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/abin/category-gw", + "schemaId": "models-category/pb/qm/abin/category-gw", "$schema": "http://json-schema.org/draft-04/schema#", "title": "GW category schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/category_abin.json b/schema/models_category/pb/qm/category_abin.json similarity index 87% rename from schema/models_directory/pb/qm/category_abin.json rename to schema/models_category/pb/qm/category_abin.json index 8eba67518..e686b7712 100644 --- a/schema/models_directory/pb/qm/category_abin.json +++ b/schema/models_category/pb/qm/category_abin.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/category-abin", + "schemaId": "models-category/pb/qm/category-abin", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Ab initio category schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/category_dft.json b/schema/models_category/pb/qm/category_dft.json similarity index 88% rename from schema/models_directory/pb/qm/category_dft.json rename to schema/models_category/pb/qm/category_dft.json index 0f594a58d..6e51dc788 100644 --- a/schema/models_directory/pb/qm/category_dft.json +++ b/schema/models_category/pb/qm/category_dft.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/category-dft", + "schemaId": "models-category/pb/qm/category-dft", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Density functional theory category schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/category_semp.json b/schema/models_category/pb/qm/category_semp.json similarity index 87% rename from schema/models_directory/pb/qm/category_semp.json rename to schema/models_category/pb/qm/category_semp.json index af43969e2..a907e2037 100644 --- a/schema/models_directory/pb/qm/category_semp.json +++ b/schema/models_category/pb/qm/category_semp.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/category-semp", + "schemaId": "models-category/pb/qm/category-semp", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Semi-empirical category schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/category_ksdft.json b/schema/models_category/pb/qm/dft/category_ksdft.json similarity index 86% rename from schema/models_directory/pb/qm/dft/category_ksdft.json rename to schema/models_category/pb/qm/dft/category_ksdft.json index 23a28cbb1..58c7dc390 100644 --- a/schema/models_directory/pb/qm/dft/category_ksdft.json +++ b/schema/models_category/pb/qm/dft/category_ksdft.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/category-ksdft", + "schemaId": "models-category/pb/qm/dft/category-ksdft", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Kohn-Sham DFT category schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/dft_unit_functionals_proto.json b/schema/models_category/pb/qm/dft/dft_unit_functionals_proto.json similarity index 99% rename from schema/models_directory/pb/qm/dft/dft_unit_functionals_proto.json rename to schema/models_category/pb/qm/dft/dft_unit_functionals_proto.json index f110ff1eb..a1452c42d 100644 --- a/schema/models_directory/pb/qm/dft/dft_unit_functionals_proto.json +++ b/schema/models_category/pb/qm/dft/dft_unit_functionals_proto.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/dft-unit-functionals-proto", + "schemaId": "models-category/pb/qm/dft/dft-unit-functionals-proto", "description": "Used to generate dft_unit_functionals.json", "lda": [ { diff --git a/schema/models_directory/pb/qm/dft/ksdft/category_double_hybrid.json b/schema/models_category/pb/qm/dft/ksdft/category_double_hybrid.json similarity index 85% rename from schema/models_directory/pb/qm/dft/ksdft/category_double_hybrid.json rename to schema/models_category/pb/qm/dft/ksdft/category_double_hybrid.json index b5a18c831..af3d261d5 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/category_double_hybrid.json +++ b/schema/models_category/pb/qm/dft/ksdft/category_double_hybrid.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/category-double-hybrid", + "schemaId": "models-category/pb/qm/dft/ksdft/category-double-hybrid", "$schema": "http://json-schema.org/draft-04/schema#", "title": "DFT double hybrid functional category schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/ksdft/category_gga.json b/schema/models_category/pb/qm/dft/ksdft/category_gga.json similarity index 86% rename from schema/models_directory/pb/qm/dft/ksdft/category_gga.json rename to schema/models_category/pb/qm/dft/ksdft/category_gga.json index b801f5af0..85ffc0add 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/category_gga.json +++ b/schema/models_category/pb/qm/dft/ksdft/category_gga.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/category-gga", + "schemaId": "models-category/pb/qm/dft/ksdft/category-gga", "$schema": "http://json-schema.org/draft-04/schema#", "title": "DFT GGA functional category schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/ksdft/category_hybrid.json b/schema/models_category/pb/qm/dft/ksdft/category_hybrid.json similarity index 86% rename from schema/models_directory/pb/qm/dft/ksdft/category_hybrid.json rename to schema/models_category/pb/qm/dft/ksdft/category_hybrid.json index b204a48b7..5e3f18c2e 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/category_hybrid.json +++ b/schema/models_category/pb/qm/dft/ksdft/category_hybrid.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/category-hybrid", + "schemaId": "models-category/pb/qm/dft/ksdft/category-hybrid", "$schema": "http://json-schema.org/draft-04/schema#", "title": "DFT hybrid functional category schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/ksdft/category_lda.json b/schema/models_category/pb/qm/dft/ksdft/category_lda.json similarity index 86% rename from schema/models_directory/pb/qm/dft/ksdft/category_lda.json rename to schema/models_category/pb/qm/dft/ksdft/category_lda.json index 15d6758e8..76f20ece9 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/category_lda.json +++ b/schema/models_category/pb/qm/dft/ksdft/category_lda.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/category-lda", + "schemaId": "models-category/pb/qm/dft/ksdft/category-lda", "$schema": "http://json-schema.org/draft-04/schema#", "title": "DFT LDA functional category schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/ksdft/category_mgga.json b/schema/models_category/pb/qm/dft/ksdft/category_mgga.json similarity index 86% rename from schema/models_directory/pb/qm/dft/ksdft/category_mgga.json rename to schema/models_category/pb/qm/dft/ksdft/category_mgga.json index 85ff77a84..4ea291506 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/category_mgga.json +++ b/schema/models_category/pb/qm/dft/ksdft/category_mgga.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/category-mgga", + "schemaId": "models-category/pb/qm/dft/ksdft/category-mgga", "$schema": "http://json-schema.org/draft-04/schema#", "title": "DFT meta-GGA functional category schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/mixins/double_hybrid_functional.json b/schema/models_category/pb/qm/dft/mixins/double_hybrid_functional.json similarity index 74% rename from schema/models_directory/pb/qm/dft/mixins/double_hybrid_functional.json rename to schema/models_category/pb/qm/dft/mixins/double_hybrid_functional.json index 025e8523e..8cd47478c 100644 --- a/schema/models_directory/pb/qm/dft/mixins/double_hybrid_functional.json +++ b/schema/models_category/pb/qm/dft/mixins/double_hybrid_functional.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/mixins/double-hybrid-functional", + "schemaId": "models-category/pb/qm/dft/mixins/double-hybrid-functional", "$schema": "http://json-schema.org/draft-04/schema#", "type": "object", "properties": { diff --git a/schema/models_directory/pb/qm/dft/mixins/enum_options.json b/schema/models_category/pb/qm/dft/mixins/enum_options.json similarity index 100% rename from schema/models_directory/pb/qm/dft/mixins/enum_options.json rename to schema/models_category/pb/qm/dft/mixins/enum_options.json diff --git a/schema/models_directory/pb/qm/dft/mixins/enum_options.yml b/schema/models_category/pb/qm/dft/mixins/enum_options.yml similarity index 100% rename from schema/models_directory/pb/qm/dft/mixins/enum_options.yml rename to schema/models_category/pb/qm/dft/mixins/enum_options.yml diff --git a/schema/models_directory/pb/qm/dft/mixins/gga_functional.json b/schema/models_category/pb/qm/dft/mixins/gga_functional.json similarity index 76% rename from schema/models_directory/pb/qm/dft/mixins/gga_functional.json rename to schema/models_category/pb/qm/dft/mixins/gga_functional.json index 619f54498..dfd5ed3e5 100644 --- a/schema/models_directory/pb/qm/dft/mixins/gga_functional.json +++ b/schema/models_category/pb/qm/dft/mixins/gga_functional.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/mixins/gga-functional", + "schemaId": "models-category/pb/qm/dft/mixins/gga-functional", "$schema": "http://json-schema.org/draft-04/schema#", "type": "object", "properties": { diff --git a/schema/models_directory/pb/qm/dft/mixins/hybrid_functional.json b/schema/models_category/pb/qm/dft/mixins/hybrid_functional.json similarity index 75% rename from schema/models_directory/pb/qm/dft/mixins/hybrid_functional.json rename to schema/models_category/pb/qm/dft/mixins/hybrid_functional.json index e0b253112..9cc193722 100644 --- a/schema/models_directory/pb/qm/dft/mixins/hybrid_functional.json +++ b/schema/models_category/pb/qm/dft/mixins/hybrid_functional.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/mixins/hybrid-functional", + "schemaId": "models-category/pb/qm/dft/mixins/hybrid-functional", "$schema": "http://json-schema.org/draft-04/schema#", "type": "object", "properties": { diff --git a/schema/models_directory/pb/qm/dft/mixins/lda_functional.json b/schema/models_category/pb/qm/dft/mixins/lda_functional.json similarity index 76% rename from schema/models_directory/pb/qm/dft/mixins/lda_functional.json rename to schema/models_category/pb/qm/dft/mixins/lda_functional.json index e688072c3..7cd0150ee 100644 --- a/schema/models_directory/pb/qm/dft/mixins/lda_functional.json +++ b/schema/models_category/pb/qm/dft/mixins/lda_functional.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/mixins/lda-functional", + "schemaId": "models-category/pb/qm/dft/mixins/lda-functional", "$schema": "http://json-schema.org/draft-04/schema#", "type": "object", "properties": { diff --git a/schema/models_directory/pb/qm/dft/mixins/mgga_functional.json b/schema/models_category/pb/qm/dft/mixins/mgga_functional.json similarity index 76% rename from schema/models_directory/pb/qm/dft/mixins/mgga_functional.json rename to schema/models_category/pb/qm/dft/mixins/mgga_functional.json index b664aaec4..c733e4dd8 100644 --- a/schema/models_directory/pb/qm/dft/mixins/mgga_functional.json +++ b/schema/models_category/pb/qm/dft/mixins/mgga_functional.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/mixins/mgga-functional", + "schemaId": "models-category/pb/qm/dft/mixins/mgga-functional", "$schema": "http://json-schema.org/draft-04/schema#", "type": "object", "properties": { diff --git a/schema/models_directory/st/category_det.json b/schema/models_category/st/category_det.json similarity index 87% rename from schema/models_directory/st/category_det.json rename to schema/models_category/st/category_det.json index 116201e6e..88771c2a7 100644 --- a/schema/models_directory/st/category_det.json +++ b/schema/models_category/st/category_det.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/st/category-det", + "schemaId": "models-category/st/category-det", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/st/det/category_ml.json b/schema/models_category/st/det/category_ml.json similarity index 87% rename from schema/models_directory/st/det/category_ml.json rename to schema/models_category/st/det/category_ml.json index cd150b082..8402a4eb7 100644 --- a/schema/models_directory/st/det/category_ml.json +++ b/schema/models_category/st/det/category_ml.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/st/det/category-ml", + "schemaId": "models-category/st/det/category-ml", "$schema": "http://json-schema.org/draft-04/schema#", "title": "machine learning model schema", "allOf": [ diff --git a/schema/models_directory/st/det/ml/category_re.json b/schema/models_category/st/det/ml/category_re.json similarity index 87% rename from schema/models_directory/st/det/ml/category_re.json rename to schema/models_category/st/det/ml/category_re.json index 6986e501a..603caab7d 100644 --- a/schema/models_directory/st/det/ml/category_re.json +++ b/schema/models_category/st/det/ml/category_re.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/st/det/ml/category-re", + "schemaId": "models-category/st/det/ml/category-re", "$schema": "http://json-schema.org/draft-04/schema#", "title": "regression category schema", "allOf": [ diff --git a/schema/models_directory/unknown.json b/schema/models_category/unknown.json similarity index 94% rename from schema/models_directory/unknown.json rename to schema/models_category/unknown.json index 40d894fcc..55180ea56 100644 --- a/schema/models_directory/unknown.json +++ b/schema/models_category/unknown.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/unknown", + "schemaId": "models-category/unknown", "$schema": "http://json-schema.org/draft-04/schema#", "title": "unknown model schema", "description": "schema for cases when model is unknown", diff --git a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid.json b/schema/models_directory/double_hybrid.json similarity index 52% rename from schema/models_directory/pb/qm/dft/ksdft/double_hybrid.json rename to schema/models_directory/double_hybrid.json index 3be55c230..7dfe75ed1 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid.json +++ b/schema/models_directory/double_hybrid.json @@ -1,31 +1,31 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/double-hybrid", + "schemaId": "models-directory/double-hybrid", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Hybrid functional model schema", "allOf": [ { - "$ref": "../../../../../model.json" + "$ref": "./model_without_method.json" } ], "properties": { "categories": { - "$ref": "category_double_hybrid.json" + "$ref": "../models_category/pb/qm/dft/ksdft/category_double_hybrid.json" }, "parameters": { "allOf": [ { - "$ref": "../mixins/double_hybrid_functional.json" + "$ref": "../models_category/pb/qm/dft/mixins/double_hybrid_functional.json" }, { "anyOf": [ { - "$ref": "../../../../../model_mixins/spin_orbit_coupling.json" + "$ref": "../model_mixins/spin_orbit_coupling.json" }, { - "$ref": "../../../../../model_mixins/dispersion_correction.json" + "$ref": "../model_mixins/dispersion_correction.json" }, { - "$ref": "../../../../../model_mixins/spin_polarization.json" + "$ref": "../model_mixins/spin_polarization.json" } ] } diff --git a/schema/models_directory/pb/qm/dft/ksdft/gga.json b/schema/models_directory/gga.json similarity index 53% rename from schema/models_directory/pb/qm/dft/ksdft/gga.json rename to schema/models_directory/gga.json index ee7c49bf9..2ce1c0e7b 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/gga.json +++ b/schema/models_directory/gga.json @@ -1,34 +1,34 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/gga", + "schemaId": "models-directory/gga", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Generalized Gradient Approximation model schema", "allOf": [ { - "$ref": "../../../../../model.json" + "$ref": "./model_without_method.json" } ], "properties": { "categories": { - "$ref": "category_gga.json" + "$ref": "../models_category/pb/qm/dft/ksdft/category_gga.json" }, "parameters": { "allOf": [ { - "$ref": "../mixins/gga_functional.json" + "$ref": "../models_category/pb/qm/dft/mixins/gga_functional.json" }, { "anyOf": [ { - "$ref": "../../../../../model_mixins/spin_orbit_coupling.json" + "$ref": "../model_mixins/spin_orbit_coupling.json" }, { - "$ref": "../../../../../model_mixins/dispersion_correction.json" + "$ref": "../model_mixins/dispersion_correction.json" }, { - "$ref": "../../../../../model_mixins/spin_polarization.json" + "$ref": "../model_mixins/spin_polarization.json" }, { - "$ref": "../../../../../model_mixins/hubbard.json" + "$ref": "../model_mixins/hubbard.json" } ] } diff --git a/schema/models_directory/pb/qm/abin/gw.json b/schema/models_directory/gw.json similarity index 58% rename from schema/models_directory/pb/qm/abin/gw.json rename to schema/models_directory/gw.json index 03dff0052..1e1d2935d 100644 --- a/schema/models_directory/pb/qm/abin/gw.json +++ b/schema/models_directory/gw.json @@ -1,15 +1,15 @@ { - "schemaId": "models-directory/pb/qm/abin/gw", + "schemaId": "models-directory/gw", "$schema": "http://json-schema.org/draft-04/schema#", "title": "GW Approximation schema", "allOf": [ { - "$ref": "../../../../model.json" + "$ref": "./model_without_method.json" } ], "properties": { "categories": { - "$ref": "category_gw.json" + "$ref": "../models_category/pb/qm/abin/category_gw.json" }, "parameters": { "allOf": [ @@ -17,30 +17,30 @@ "properties": { "require": { "description": "Path to mean-field model", - "$ref": "../../../../core/reusable/category_path.json" + "$ref": "../core/reusable/category_path.json" } } }, { "oneOf": [ { - "$ref": "../dft/mixins/lda_functional.json" + "$ref": "../models_category/pb/qm/dft/mixins/lda_functional.json" }, { - "$ref": "../dft/mixins/gga_functional.json" + "$ref": "../models_category/pb/qm/dft/mixins/gga_functional.json" }, { - "$ref": "../dft/mixins/mgga_functional.json" + "$ref": "../models_category/pb/qm/dft/mixins/mgga_functional.json" } ] }, { "anyOf": [ { - "$ref": "../../../../model_mixins/spin_polarization.json" + "$ref": "../model_mixins/spin_polarization.json" }, { - "$ref": "../../../../model_mixins/spin_orbit_coupling.json" + "$ref": "../model_mixins/spin_orbit_coupling.json" } ] } diff --git a/schema/models_directory/pb/qm/dft/ksdft/hybrid.json b/schema/models_directory/hybrid.json similarity index 52% rename from schema/models_directory/pb/qm/dft/ksdft/hybrid.json rename to schema/models_directory/hybrid.json index 9a3aa402c..da4b20878 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/hybrid.json +++ b/schema/models_directory/hybrid.json @@ -1,34 +1,34 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/hybrid", + "schemaId": "models-directory/hybrid", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Hybrid functional model schema", "allOf": [ { - "$ref": "../../../../../model.json" + "$ref": "./model_without_method.json" } ], "properties": { "categories": { - "$ref": "category_hybrid.json" + "$ref": "../models_category/pb/qm/dft/ksdft/category_hybrid.json" }, "parameters": { "allOf": [ { - "$ref": "../mixins/hybrid_functional.json" + "$ref": "../models_category/pb/qm/dft/mixins/hybrid_functional.json" }, { "anyOf": [ { - "$ref": "../../../../../model_mixins/spin_orbit_coupling.json" + "$ref": "../model_mixins/spin_orbit_coupling.json" }, { - "$ref": "../../../../../model_mixins/dispersion_correction.json" + "$ref": "../model_mixins/dispersion_correction.json" }, { - "$ref": "../../../../../model_mixins/spin_polarization.json" + "$ref": "../model_mixins/spin_polarization.json" }, { - "$ref": "../../../../../model_mixins/hubbard.json" + "$ref": "../model_mixins/hubbard.json" } ] } diff --git a/schema/models_directory/pb/qm/dft/ksdft/lda.json b/schema/models_directory/lda.json similarity index 53% rename from schema/models_directory/pb/qm/dft/ksdft/lda.json rename to schema/models_directory/lda.json index 14125980b..71a2eec3e 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/lda.json +++ b/schema/models_directory/lda.json @@ -1,34 +1,34 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/lda", + "schemaId": "models-directory/lda", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Local Density Approximation model schema", "allOf": [ { - "$ref": "../../../../../model.json" + "$ref": "./model_without_method.json" } ], "properties": { "categories": { - "$ref": "category_lda.json" + "$ref": "../models_category/pb/qm/dft/ksdft/category_lda.json" }, "parameters": { "allOf": [ { - "$ref": "../mixins/lda_functional.json" + "$ref": "../models_category/pb/qm/dft/mixins/lda_functional.json" }, { "anyOf": [ { - "$ref": "../../../../../model_mixins/spin_orbit_coupling.json" + "$ref": "../model_mixins/spin_orbit_coupling.json" }, { - "$ref": "../../../../../model_mixins/dispersion_correction.json" + "$ref": "../model_mixins/dispersion_correction.json" }, { - "$ref": "../../../../../model_mixins/spin_polarization.json" + "$ref": "../model_mixins/spin_polarization.json" }, { - "$ref": "../../../../../model_mixins/hubbard.json" + "$ref": "../model_mixins/hubbard.json" } ] } diff --git a/schema/models_directory/pb/qm/dft/ksdft/mgga.json b/schema/models_directory/mgga.json similarity index 53% rename from schema/models_directory/pb/qm/dft/ksdft/mgga.json rename to schema/models_directory/mgga.json index b4307e1c7..5e39c0066 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/mgga.json +++ b/schema/models_directory/mgga.json @@ -1,34 +1,34 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/mgga", + "schemaId": "models-directory/mgga", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Meta Generalized Gradient Approximation model schema", "allOf": [ { - "$ref": "../../../../../model.json" + "$ref": "./model_without_method.json" } ], "properties": { "categories": { - "$ref": "category_mgga.json" + "$ref": "../models_category/pb/qm/dft/ksdft/category_mgga.json" }, "parameters": { "allOf": [ { - "$ref": "../mixins/mgga_functional.json" + "$ref": "../models_category/pb/qm/dft/mixins/mgga_functional.json" }, { "anyOf": [ { - "$ref": "../../../../../model_mixins/spin_orbit_coupling.json" + "$ref": "../model_mixins/spin_orbit_coupling.json" }, { - "$ref": "../../../../../model_mixins/dispersion_correction.json" + "$ref": "../model_mixins/dispersion_correction.json" }, { - "$ref": "../../../../../model_mixins/spin_polarization.json" + "$ref": "../model_mixins/spin_polarization.json" }, { - "$ref": "../../../../../model_mixins/hubbard.json" + "$ref": "../model_mixins/hubbard.json" } ] } diff --git a/schema/models_directory/st/det/ml/re.json b/schema/models_directory/re.json similarity index 63% rename from schema/models_directory/st/det/ml/re.json rename to schema/models_directory/re.json index 60f1b08b8..7fde5db28 100644 --- a/schema/models_directory/st/det/ml/re.json +++ b/schema/models_directory/re.json @@ -1,16 +1,16 @@ { - "schemaId": "models-directory/st/det/ml/re", + "schemaId": "models-directory/re", "$schema": "http://json-schema.org/draft-04/schema#", "title": "machine learning model schema", "description": "machine learning model type/subtype schema", "allOf": [ { - "$ref": "../../../../model.json" + "$ref": "./model_without_method.json" } ], "properties": { "categories": { - "$ref": "category_re.json" + "$ref": "../models_category/st/det/ml/category_re.json" } } } From 928278d2d0715972dc785651053bf62179859b99 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Tue, 2 May 2023 18:21:38 -0700 Subject: [PATCH 066/135] chore: add model without required method schema --- schema/model.json | 27 +++------------- .../model_without_method.json | 31 +++++++++++++++++++ 2 files changed, 36 insertions(+), 22 deletions(-) create mode 100644 schema/models_directory/model_without_method.json diff --git a/schema/model.json b/schema/model.json index fd2f2311c..a97b445d8 100644 --- a/schema/model.json +++ b/schema/model.json @@ -2,34 +2,17 @@ "schemaId": "model", "$schema": "http://json-schema.org/draft-04/schema#", "title": "model schema (base)", + "allOf": [ + { + "$ref": "models_directory/model_without_method.json" + } + ], "properties": { - "name": { - "type": "string" - }, - "path": { - "$ref": "core/reusable/category_path.json" - }, - "categories": { - "description": "Model categories", - "$ref": "core/reusable/categories.json" - }, - "parameters": { - "type": "object", - "description": "Model parameters defined in-place or via model mixins" - }, "method": { "$ref": "method.json" - }, - "reference": { - "$ref": "core/reference/literature.json" - }, - "tags": { - "$ref": "core/primitive/array_of_strings.json" } }, "required": [ - "categories", - "parameters", "method" ] } diff --git a/schema/models_directory/model_without_method.json b/schema/models_directory/model_without_method.json new file mode 100644 index 000000000..02680e95d --- /dev/null +++ b/schema/models_directory/model_without_method.json @@ -0,0 +1,31 @@ +{ + "schemaId": "models-directory/model-without-method", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "model without method schema (base)", + "properties": { + "name": { + "type": "string" + }, + "path": { + "$ref": "../core/reusable/category_path.json" + }, + "categories": { + "description": "Model categories", + "$ref": "../core/reusable/categories.json" + }, + "parameters": { + "type": "object", + "description": "Model parameters defined in-place or via model mixins" + }, + "reference": { + "$ref": "../core/reference/literature.json" + }, + "tags": { + "$ref": "../core/primitive/array_of_strings.json" + } + }, + "required": [ + "categories", + "parameters" + ] +} From 9e80507d9f9e65c0e260ce8bf8a65e8f781c0e9d Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Tue, 2 May 2023 18:32:09 -0700 Subject: [PATCH 067/135] chore: remove dft_unit_functionals functions --- README.md | 6 - .../pb/qm/dft/dft_unit_functionals_proto.json | 352 ------------------ setup.py | 5 - src/py/esse/__init__.py | 6 - src/py/esse/functionals.py | 48 --- 5 files changed, 417 deletions(-) delete mode 100644 schema/models_category/pb/qm/dft/dft_unit_functionals_proto.json delete mode 100644 src/py/esse/functionals.py diff --git a/README.md b/README.md index 2f4b206eb..6cd8a345b 100644 --- a/README.md +++ b/README.md @@ -100,12 +100,6 @@ Note: A list of DFT unit functionals (`dft_unit_functionals.json`) is generated This directory contains Python and Javascript interfaces implementing the functionality to access and validate schemas and examples. -### A word on functionals -The list of DFT unit functionals (`dft_unit_functionals.json`) is currently tracked via [git LFS](https://git-lfs.github.com). -If one wishes to add a new unit functional to that list, please -- edit the [prototype file](schema/models_directory/pb/qm/dft/dft_unit_functionals_proto.json) and -- generate a new list of unit functional by running python tests, for example (via `generate_dft_unit_functionals()` from the [esse.functionals](src/py/esse/functionals.py) python module). - ## Tests Execute the following command from the root directory of this repository to run the tests. The script will run both Javascript and Python tests in which examples are validated against the corresponding schemas. diff --git a/schema/models_category/pb/qm/dft/dft_unit_functionals_proto.json b/schema/models_category/pb/qm/dft/dft_unit_functionals_proto.json deleted file mode 100644 index a1452c42d..000000000 --- a/schema/models_category/pb/qm/dft/dft_unit_functionals_proto.json +++ /dev/null @@ -1,352 +0,0 @@ -{ - "schemaId": "models-category/pb/qm/dft/dft-unit-functionals-proto", - "description": "Used to generate dft_unit_functionals.json", - "lda": [ - { - "name": "Slater", - "slug": "slater", - "type": "exchange" - }, - { - "name": "Perdew-Zunger 1981", - "slug": "pz81", - "type": "correlation" - }, - { - "name": "Perdew-Wang 1992", - "slug": "pw92", - "type": "correlation" - }, - { - "name": "PW92RPA", - "slug": "pw92rpa", - "type": "correlation" - }, - { - "name": "VWN1RPA", - "slug": "vwn1rpa", - "type": "correlation" - }, - { - "name": "VWN1", - "slug": "vwn1", - "type": "correlation" - }, - { - "name": "VWN2", - "slug": "vwn2", - "type": "correlation" - }, - { - "name": "VWN3", - "slug": "vwn3", - "type": "correlation" - }, - { - "name": "VWN4", - "slug": "vwn4", - "type": "correlation" - }, - { - "name": "VWN5", - "slug": "vwn5", - "type": "correlation" - }, - { - "name": "Liu-Parr", - "slug": "liu-parr", - "type": "correlation" - }, - { - "name": "Proynov-Kong 2009", - "slug": "pk09", - "type": "correlation" - }, - { - "name": "Wigner", - "slug": "wigner", - "type": "correlation" - } - ], - "gga": [ - { - "name": "PBE", - "slug": "pbe-x", - "type": "exchange" - }, - { - "name": "srPBE", - "slug": "srpbe-x", - "type": "exchange" - }, - { - "name": "revPBE", - "slug": "revpbe-x", - "type": "exchange" - }, - { - "name": "muPBE", - "slug": "mupbe-x", - "type": "exchange" - }, - { - "name": "wPBE", - "slug": "wpbe-x", - "type": "exchange" - }, - { - "name": "PBEsol", - "slug": "pbesol-x", - "type": "exchange" - }, - { - "name": "RPBE", - "slug": "rpbe-x", - "type": "exchange" - }, - { - "name": "Becke 1986", - "slug": "b86", - "type": "exchange" - }, - { - "name": "modified B86", - "slug": "mb86", - "type": "exchange" - }, - { - "name": "Becke 1988", - "slug": "b88", - "type": "exchange" - }, - { - "name": "srB88", - "slug": "mub88", - "type": "exchange" - }, - { - "name": "B88 re-fit", - "slug": "optb88", - "type": "exchange" - }, - { - "name": "AK13", - "slug": "ak13", - "type": "exchange" - }, - { - "name": "Perdew-Wang 1986", - "slug": "pw86", - "type": "exchange" - }, - { - "name": "revised PW86", - "slug": "rpw86", - "type": "exchange" - }, - { - "name": "Perdew-Wang 1991", - "slug": "pw91-x", - "type": "exchange" - }, - { - "name": "modified PW91", - "slug": "mpw91", - "type": "exchange" - }, - { - "name": "Gill 1996", - "slug": "g96", - "type": "exchange" - }, - { - "name": "Handy-Cohen", - "slug": "optx", - "type": "exchange" - }, - { - "name": "second order GGA", - "slug": "sogga", - "type": "exchange" - }, - { - "name": "Becke 1997", - "slug": "b97-x", - "type": "exchange" - }, - { - "name": "short range Becke 1997", - "slug": "srb97", - "type": "exchange" - }, - { - "name": "PBE", - "slug": "pbe-c", - "type": "correlation" - }, - { - "name": "srPBE", - "slug": "srpbe-c", - "type": "correlation" - }, - { - "name": "PBEsol", - "slug": "pbesol-c", - "type": "correlation" - }, - { - "name": "modified PBE", - "slug": "pbeloc", - "type": "correlation" - }, - { - "name": "one-parameter progressive PBE", - "slug": "pbeop-c", - "type": "correlation" - }, - { - "name": "one-parameter progressive B88", - "slug": "bop-c", - "type": "correlation" - }, - { - "name": "vPBEc or regTPSS", - "slug": "vpbec", - "type": "correlation" - }, - { - "name": "LYP", - "slug": "lyp", - "type": "correlation" - }, - { - "name": "Perdew-Wang 1986", - "slug": "p86", - "type": "correlation" - }, - { - "name": "P86 from VWN5", - "slug": "p86vwn5", - "type": "correlation" - }, - { - "name": "Perdew-Wang 1991", - "slug": "pw91-c", - "type": "correlation" - }, - { - "name": "Becke 1997", - "slug": "b97-c", - "type": "correlation" - } - ], - "mgga": [ - { - "name": "TPSS", - "slug": "tpss-x", - "type": "exchange" - }, - { - "name": "revised TPSS", - "slug": "revtpss-x", - "type": "exchange" - }, - { - "name": "one-parameter TPSS", - "slug": "modtpss", - "type": "exchange" - }, - { - "name": "oTPSS", - "slug": "otpss-x", - "type": "exchange" - }, - { - "name": "regularized TPSS", - "slug": "regtpss", - "type": "exchange" - }, - { - "name": "BLOC", - "slug": "bloc", - "type": "exchange" - }, - { - "name": "PBE-GX", - "slug": "pbegx", - "type": "exchange" - }, - { - "name": "Perdew-Kurt-Zupan-Blaha", - "slug": "pkzb-x", - "type": "exchange" - }, - { - "name": "SCAN", - "slug": "scan-x", - "type": "exchange" - }, - { - "name": "Tao-Mo", - "slug": "tm-x", - "type": "exchange" - }, - { - "name": "TPSS", - "slug": "tpss-c", - "type": "correlation" - }, - { - "name": "revTPSS", - "slug": "revtpss-c", - "type": "correlation" - }, - { - "name": "TPSSloc", - "slug": "tpssloc", - "type": "correlation" - }, - { - "name": "oTPSS", - "slug": "otpss-c", - "type": "correlation" - }, - { - "name": "Becke 1995", - "slug": "B95", - "type": "correlation" - }, - { - "name": "Proynov-Kong 2006", - "slug": "pk06", - "type": "correlation" - }, - { - "name": "Perdew-Kurt-Zupan-Blaha", - "slug": "pkzb-c", - "type": "correlation" - }, - { - "name": "SCAN", - "slug": "scan-c", - "type": "correlation" - }, - { - "name": "Tao-Mo", - "slug": "tm-c", - "type": "correlation" - } - ], - "nonLocalCorrelation": [ - { - "name": "VV10", - "slug": "vv10", - "type": "non-local correlation" - }, - { - "name": "rVV10", - "slug": "rvv10", - "type": "non-local correlation" - } - ] -} diff --git a/setup.py b/setup.py index 091841899..237d265d4 100644 --- a/setup.py +++ b/setup.py @@ -44,11 +44,6 @@ def get_files_by_path(path): "coverage[toml]>=5.3", ] }, - entry_points={ - 'console_scripts': [ - 'generate_dft_unit_functionals=esse.functionals:generate_dft_unit_functionals' - ], - }, python_requires=">=3.6", classifiers=[ 'Programming Language :: Python', diff --git a/src/py/esse/__init__.py b/src/py/esse/__init__.py index c52eb9a96..c87889eeb 100644 --- a/src/py/esse/__init__.py +++ b/src/py/esse/__init__.py @@ -2,13 +2,7 @@ from esse.utils import parseIncludeReferenceStatementsByDir from esse.settings import SCHEMAS_DIR, EXAMPLES_DIR, PROPERTIES_MANIFEST -# from esse.functionals import generate_dft_unit_functionals -## Note: We're disabling this for now to avoid a bug discovered in deployment - files are not necessarily writeable -## in the installed context, if the calling code is executed with a different user than the one that owns the install -## directory. The function can be run manually with the `generate_dft_unit_functionals` command line script generated -## in setup.py when esse is installed. -# generate_dft_unit_functionals() SCHEMAS = parseIncludeReferenceStatementsByDir(SCHEMAS_DIR) EXAMPLES = parseIncludeReferenceStatementsByDir(EXAMPLES_DIR) diff --git a/src/py/esse/functionals.py b/src/py/esse/functionals.py deleted file mode 100644 index eefa6d6d2..000000000 --- a/src/py/esse/functionals.py +++ /dev/null @@ -1,48 +0,0 @@ -import json -from string import Template -import os -from esse.utils import read_json_file, dump_json_file - -DIR = os.path.dirname(__file__) -UNIT_FUNCTIONALS_PATH = os.path.join(DIR, "data/schema/models_directory/pb/qm/dft") -PROTOTYPE_FILENAME = os.path.join(UNIT_FUNCTIONALS_PATH, "dft_unit_functionals_proto.json") -UNIT_FILENAME = os.path.join(UNIT_FUNCTIONALS_PATH, "dft_unit_functionals.json") - -SCHEMA_WITH_PROPERTIES_TEMPLATE = Template("""{ -"properties": { - "name": { - "enum": [ - "$name" - ] - }, - "slug": { - "enum": [ - "$slug" - ] - }, - "type": { - "enum": [ - "$type" - ] - } -} -}""") - -def generate_dft_unit_functionals(): - """ - Generate list of functionals suitable for validation by 'oneOf'. - - The targeted JSON file has a convoluted form which makes it inconvenient - to read and prone to errors. Thus, it is generated automatically from - a prototype file that is easier to maintain. - """ - proto = read_json_file(PROTOTYPE_FILENAME) - del proto["description"] - output = {} - for rung, configs in proto.items(): - o = {"oneOf": []} - for config in configs: - o["oneOf"].append(json.loads(SCHEMA_WITH_PROPERTIES_TEMPLATE.substitute(config))) - output[rung] = o - - dump_json_file(UNIT_FILENAME, output) From 93cd9e95a7151ada1b7c1931e162a874e0a44023 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Tue, 2 May 2023 18:33:53 -0700 Subject: [PATCH 068/135] chore: remove unknown model use null instead --- schema/models_category/unknown.json | 30 ----------------------------- 1 file changed, 30 deletions(-) delete mode 100644 schema/models_category/unknown.json diff --git a/schema/models_category/unknown.json b/schema/models_category/unknown.json deleted file mode 100644 index 55180ea56..000000000 --- a/schema/models_category/unknown.json +++ /dev/null @@ -1,30 +0,0 @@ -{ - "schemaId": "models-category/unknown", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "unknown model schema", - "description": "schema for cases when model is unknown", - "allOf": [ - { - "$ref": "../model.json" - } - ], - "properties": { - "categories": { - "properties": { - "type": { - "enum": [ - "unknown" - ] - }, - "subtype": { - "enum": [ - "unknown" - ] - } - } - }, - "method": { - "$ref": "../methods_directory/unknown.json" - } - } -} From 30b5a5a28d73098902294463a27eaee024cb37cd Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 3 May 2023 11:35:00 -0700 Subject: [PATCH 069/135] chore: create folder for model definitions and mixins --- .../mixins}/dispersion_correction.json | 0 schema/{model_mixins => model/mixins}/enum_options.json | 0 schema/{model_mixins => model/mixins}/enum_options.yml | 0 schema/{model_mixins => model/mixins}/hubbard.json | 0 .../mixins}/spin_orbit_coupling.json | 0 .../{model_mixins => model/mixins}/spin_polarization.json | 0 schema/models_directory/double_hybrid.json | 6 +++--- schema/models_directory/gga.json | 8 ++++---- schema/models_directory/gw.json | 4 ++-- schema/models_directory/hybrid.json | 8 ++++---- schema/models_directory/lda.json | 8 ++++---- schema/models_directory/mgga.json | 8 ++++---- 12 files changed, 21 insertions(+), 21 deletions(-) rename schema/{model_mixins => model/mixins}/dispersion_correction.json (100%) rename schema/{model_mixins => model/mixins}/enum_options.json (100%) rename schema/{model_mixins => model/mixins}/enum_options.yml (100%) rename schema/{model_mixins => model/mixins}/hubbard.json (100%) rename schema/{model_mixins => model/mixins}/spin_orbit_coupling.json (100%) rename schema/{model_mixins => model/mixins}/spin_polarization.json (100%) diff --git a/schema/model_mixins/dispersion_correction.json b/schema/model/mixins/dispersion_correction.json similarity index 100% rename from schema/model_mixins/dispersion_correction.json rename to schema/model/mixins/dispersion_correction.json diff --git a/schema/model_mixins/enum_options.json b/schema/model/mixins/enum_options.json similarity index 100% rename from schema/model_mixins/enum_options.json rename to schema/model/mixins/enum_options.json diff --git a/schema/model_mixins/enum_options.yml b/schema/model/mixins/enum_options.yml similarity index 100% rename from schema/model_mixins/enum_options.yml rename to schema/model/mixins/enum_options.yml diff --git a/schema/model_mixins/hubbard.json b/schema/model/mixins/hubbard.json similarity index 100% rename from schema/model_mixins/hubbard.json rename to schema/model/mixins/hubbard.json diff --git a/schema/model_mixins/spin_orbit_coupling.json b/schema/model/mixins/spin_orbit_coupling.json similarity index 100% rename from schema/model_mixins/spin_orbit_coupling.json rename to schema/model/mixins/spin_orbit_coupling.json diff --git a/schema/model_mixins/spin_polarization.json b/schema/model/mixins/spin_polarization.json similarity index 100% rename from schema/model_mixins/spin_polarization.json rename to schema/model/mixins/spin_polarization.json diff --git a/schema/models_directory/double_hybrid.json b/schema/models_directory/double_hybrid.json index 7dfe75ed1..d4da760d4 100644 --- a/schema/models_directory/double_hybrid.json +++ b/schema/models_directory/double_hybrid.json @@ -19,13 +19,13 @@ { "anyOf": [ { - "$ref": "../model_mixins/spin_orbit_coupling.json" + "$ref": "../model/mixins/spin_orbit_coupling.json" }, { - "$ref": "../model_mixins/dispersion_correction.json" + "$ref": "../model/mixins/dispersion_correction.json" }, { - "$ref": "../model_mixins/spin_polarization.json" + "$ref": "../model/mixins/spin_polarization.json" } ] } diff --git a/schema/models_directory/gga.json b/schema/models_directory/gga.json index 2ce1c0e7b..b92a196b0 100644 --- a/schema/models_directory/gga.json +++ b/schema/models_directory/gga.json @@ -19,16 +19,16 @@ { "anyOf": [ { - "$ref": "../model_mixins/spin_orbit_coupling.json" + "$ref": "../model/mixins/spin_orbit_coupling.json" }, { - "$ref": "../model_mixins/dispersion_correction.json" + "$ref": "../model/mixins/dispersion_correction.json" }, { - "$ref": "../model_mixins/spin_polarization.json" + "$ref": "../model/mixins/spin_polarization.json" }, { - "$ref": "../model_mixins/hubbard.json" + "$ref": "../model/mixins/hubbard.json" } ] } diff --git a/schema/models_directory/gw.json b/schema/models_directory/gw.json index 1e1d2935d..1b3226c86 100644 --- a/schema/models_directory/gw.json +++ b/schema/models_directory/gw.json @@ -37,10 +37,10 @@ { "anyOf": [ { - "$ref": "../model_mixins/spin_polarization.json" + "$ref": "../model/mixins/spin_polarization.json" }, { - "$ref": "../model_mixins/spin_orbit_coupling.json" + "$ref": "../model/mixins/spin_orbit_coupling.json" } ] } diff --git a/schema/models_directory/hybrid.json b/schema/models_directory/hybrid.json index da4b20878..7feb92131 100644 --- a/schema/models_directory/hybrid.json +++ b/schema/models_directory/hybrid.json @@ -19,16 +19,16 @@ { "anyOf": [ { - "$ref": "../model_mixins/spin_orbit_coupling.json" + "$ref": "../model/mixins/spin_orbit_coupling.json" }, { - "$ref": "../model_mixins/dispersion_correction.json" + "$ref": "../model/mixins/dispersion_correction.json" }, { - "$ref": "../model_mixins/spin_polarization.json" + "$ref": "../model/mixins/spin_polarization.json" }, { - "$ref": "../model_mixins/hubbard.json" + "$ref": "../model/mixins/hubbard.json" } ] } diff --git a/schema/models_directory/lda.json b/schema/models_directory/lda.json index 71a2eec3e..8e48be6c0 100644 --- a/schema/models_directory/lda.json +++ b/schema/models_directory/lda.json @@ -19,16 +19,16 @@ { "anyOf": [ { - "$ref": "../model_mixins/spin_orbit_coupling.json" + "$ref": "../model/mixins/spin_orbit_coupling.json" }, { - "$ref": "../model_mixins/dispersion_correction.json" + "$ref": "../model/mixins/dispersion_correction.json" }, { - "$ref": "../model_mixins/spin_polarization.json" + "$ref": "../model/mixins/spin_polarization.json" }, { - "$ref": "../model_mixins/hubbard.json" + "$ref": "../model/mixins/hubbard.json" } ] } diff --git a/schema/models_directory/mgga.json b/schema/models_directory/mgga.json index 5e39c0066..8f38d2902 100644 --- a/schema/models_directory/mgga.json +++ b/schema/models_directory/mgga.json @@ -19,16 +19,16 @@ { "anyOf": [ { - "$ref": "../model_mixins/spin_orbit_coupling.json" + "$ref": "../model/mixins/spin_orbit_coupling.json" }, { - "$ref": "../model_mixins/dispersion_correction.json" + "$ref": "../model/mixins/dispersion_correction.json" }, { - "$ref": "../model_mixins/spin_polarization.json" + "$ref": "../model/mixins/spin_polarization.json" }, { - "$ref": "../model_mixins/hubbard.json" + "$ref": "../model/mixins/hubbard.json" } ] } From 4d440d427e6ab01b5c4bc8cb77b6611e3a5b9256 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 3 May 2023 11:37:13 -0700 Subject: [PATCH 070/135] refactor: move model_without_method to model folder --- schema/{models_directory => model}/model_without_method.json | 0 schema/models_directory/double_hybrid.json | 2 +- schema/models_directory/gga.json | 2 +- schema/models_directory/gw.json | 2 +- schema/models_directory/hybrid.json | 2 +- schema/models_directory/lda.json | 2 +- schema/models_directory/mgga.json | 2 +- schema/models_directory/re.json | 2 +- 8 files changed, 7 insertions(+), 7 deletions(-) rename schema/{models_directory => model}/model_without_method.json (100%) diff --git a/schema/models_directory/model_without_method.json b/schema/model/model_without_method.json similarity index 100% rename from schema/models_directory/model_without_method.json rename to schema/model/model_without_method.json diff --git a/schema/models_directory/double_hybrid.json b/schema/models_directory/double_hybrid.json index d4da760d4..843cd5dc9 100644 --- a/schema/models_directory/double_hybrid.json +++ b/schema/models_directory/double_hybrid.json @@ -4,7 +4,7 @@ "title": "Hybrid functional model schema", "allOf": [ { - "$ref": "./model_without_method.json" + "$ref": "../model/model_without_method.json" } ], "properties": { diff --git a/schema/models_directory/gga.json b/schema/models_directory/gga.json index b92a196b0..cacd73acf 100644 --- a/schema/models_directory/gga.json +++ b/schema/models_directory/gga.json @@ -4,7 +4,7 @@ "title": "Generalized Gradient Approximation model schema", "allOf": [ { - "$ref": "./model_without_method.json" + "$ref": "../model/model_without_method.json" } ], "properties": { diff --git a/schema/models_directory/gw.json b/schema/models_directory/gw.json index 1b3226c86..609c7710b 100644 --- a/schema/models_directory/gw.json +++ b/schema/models_directory/gw.json @@ -4,7 +4,7 @@ "title": "GW Approximation schema", "allOf": [ { - "$ref": "./model_without_method.json" + "$ref": "../model/model_without_method.json" } ], "properties": { diff --git a/schema/models_directory/hybrid.json b/schema/models_directory/hybrid.json index 7feb92131..2c10817c6 100644 --- a/schema/models_directory/hybrid.json +++ b/schema/models_directory/hybrid.json @@ -4,7 +4,7 @@ "title": "Hybrid functional model schema", "allOf": [ { - "$ref": "./model_without_method.json" + "$ref": "../model/model_without_method.json" } ], "properties": { diff --git a/schema/models_directory/lda.json b/schema/models_directory/lda.json index 8e48be6c0..08e547e67 100644 --- a/schema/models_directory/lda.json +++ b/schema/models_directory/lda.json @@ -4,7 +4,7 @@ "title": "Local Density Approximation model schema", "allOf": [ { - "$ref": "./model_without_method.json" + "$ref": "../model/model_without_method.json" } ], "properties": { diff --git a/schema/models_directory/mgga.json b/schema/models_directory/mgga.json index 8f38d2902..6215f8791 100644 --- a/schema/models_directory/mgga.json +++ b/schema/models_directory/mgga.json @@ -4,7 +4,7 @@ "title": "Meta Generalized Gradient Approximation model schema", "allOf": [ { - "$ref": "./model_without_method.json" + "$ref": "../model/model_without_method.json" } ], "properties": { diff --git a/schema/models_directory/re.json b/schema/models_directory/re.json index 7fde5db28..345e1ce91 100644 --- a/schema/models_directory/re.json +++ b/schema/models_directory/re.json @@ -5,7 +5,7 @@ "description": "machine learning model type/subtype schema", "allOf": [ { - "$ref": "./model_without_method.json" + "$ref": "../model/model_without_method.json" } ], "properties": { From ca44dcbe99c11d20b0afb814eef32461546f388d Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 3 May 2023 11:42:01 -0700 Subject: [PATCH 071/135] refactor: move dft mixins to model mixin folder --- .../mixins/dft}/double_hybrid_functional.json | 0 .../pb/qm/dft/mixins => model/mixins/dft}/enum_options.json | 0 .../pb/qm/dft/mixins => model/mixins/dft}/enum_options.yml | 0 .../qm/dft/mixins => model/mixins/dft}/gga_functional.json | 0 .../dft/mixins => model/mixins/dft}/hybrid_functional.json | 0 .../qm/dft/mixins => model/mixins/dft}/lda_functional.json | 0 .../qm/dft/mixins => model/mixins/dft}/mgga_functional.json | 0 schema/models_directory/double_hybrid.json | 2 +- schema/models_directory/gga.json | 2 +- schema/models_directory/gw.json | 6 +++--- schema/models_directory/hybrid.json | 2 +- schema/models_directory/lda.json | 2 +- schema/models_directory/mgga.json | 2 +- 13 files changed, 8 insertions(+), 8 deletions(-) rename schema/{models_category/pb/qm/dft/mixins => model/mixins/dft}/double_hybrid_functional.json (100%) rename schema/{models_category/pb/qm/dft/mixins => model/mixins/dft}/enum_options.json (100%) rename schema/{models_category/pb/qm/dft/mixins => model/mixins/dft}/enum_options.yml (100%) rename schema/{models_category/pb/qm/dft/mixins => model/mixins/dft}/gga_functional.json (100%) rename schema/{models_category/pb/qm/dft/mixins => model/mixins/dft}/hybrid_functional.json (100%) rename schema/{models_category/pb/qm/dft/mixins => model/mixins/dft}/lda_functional.json (100%) rename schema/{models_category/pb/qm/dft/mixins => model/mixins/dft}/mgga_functional.json (100%) diff --git a/schema/models_category/pb/qm/dft/mixins/double_hybrid_functional.json b/schema/model/mixins/dft/double_hybrid_functional.json similarity index 100% rename from schema/models_category/pb/qm/dft/mixins/double_hybrid_functional.json rename to schema/model/mixins/dft/double_hybrid_functional.json diff --git a/schema/models_category/pb/qm/dft/mixins/enum_options.json b/schema/model/mixins/dft/enum_options.json similarity index 100% rename from schema/models_category/pb/qm/dft/mixins/enum_options.json rename to schema/model/mixins/dft/enum_options.json diff --git a/schema/models_category/pb/qm/dft/mixins/enum_options.yml b/schema/model/mixins/dft/enum_options.yml similarity index 100% rename from schema/models_category/pb/qm/dft/mixins/enum_options.yml rename to schema/model/mixins/dft/enum_options.yml diff --git a/schema/models_category/pb/qm/dft/mixins/gga_functional.json b/schema/model/mixins/dft/gga_functional.json similarity index 100% rename from schema/models_category/pb/qm/dft/mixins/gga_functional.json rename to schema/model/mixins/dft/gga_functional.json diff --git a/schema/models_category/pb/qm/dft/mixins/hybrid_functional.json b/schema/model/mixins/dft/hybrid_functional.json similarity index 100% rename from schema/models_category/pb/qm/dft/mixins/hybrid_functional.json rename to schema/model/mixins/dft/hybrid_functional.json diff --git a/schema/models_category/pb/qm/dft/mixins/lda_functional.json b/schema/model/mixins/dft/lda_functional.json similarity index 100% rename from schema/models_category/pb/qm/dft/mixins/lda_functional.json rename to schema/model/mixins/dft/lda_functional.json diff --git a/schema/models_category/pb/qm/dft/mixins/mgga_functional.json b/schema/model/mixins/dft/mgga_functional.json similarity index 100% rename from schema/models_category/pb/qm/dft/mixins/mgga_functional.json rename to schema/model/mixins/dft/mgga_functional.json diff --git a/schema/models_directory/double_hybrid.json b/schema/models_directory/double_hybrid.json index 843cd5dc9..7f009fac5 100644 --- a/schema/models_directory/double_hybrid.json +++ b/schema/models_directory/double_hybrid.json @@ -14,7 +14,7 @@ "parameters": { "allOf": [ { - "$ref": "../models_category/pb/qm/dft/mixins/double_hybrid_functional.json" + "$ref": "../model/mixins/dft/double_hybrid_functional.json" }, { "anyOf": [ diff --git a/schema/models_directory/gga.json b/schema/models_directory/gga.json index cacd73acf..f768bb54b 100644 --- a/schema/models_directory/gga.json +++ b/schema/models_directory/gga.json @@ -14,7 +14,7 @@ "parameters": { "allOf": [ { - "$ref": "../models_category/pb/qm/dft/mixins/gga_functional.json" + "$ref": "../model/mixins/dft/gga_functional.json" }, { "anyOf": [ diff --git a/schema/models_directory/gw.json b/schema/models_directory/gw.json index 609c7710b..7ce3c0934 100644 --- a/schema/models_directory/gw.json +++ b/schema/models_directory/gw.json @@ -24,13 +24,13 @@ { "oneOf": [ { - "$ref": "../models_category/pb/qm/dft/mixins/lda_functional.json" + "$ref": "../model/mixins/dft/lda_functional.json" }, { - "$ref": "../models_category/pb/qm/dft/mixins/gga_functional.json" + "$ref": "../model/mixins/dft/gga_functional.json" }, { - "$ref": "../models_category/pb/qm/dft/mixins/mgga_functional.json" + "$ref": "../model/mixins/dft/mgga_functional.json" } ] }, diff --git a/schema/models_directory/hybrid.json b/schema/models_directory/hybrid.json index 2c10817c6..9994c4676 100644 --- a/schema/models_directory/hybrid.json +++ b/schema/models_directory/hybrid.json @@ -14,7 +14,7 @@ "parameters": { "allOf": [ { - "$ref": "../models_category/pb/qm/dft/mixins/hybrid_functional.json" + "$ref": "../model/mixins/dft/hybrid_functional.json" }, { "anyOf": [ diff --git a/schema/models_directory/lda.json b/schema/models_directory/lda.json index 08e547e67..9f451a5c8 100644 --- a/schema/models_directory/lda.json +++ b/schema/models_directory/lda.json @@ -14,7 +14,7 @@ "parameters": { "allOf": [ { - "$ref": "../models_category/pb/qm/dft/mixins/lda_functional.json" + "$ref": "../model/mixins/dft/lda_functional.json" }, { "anyOf": [ diff --git a/schema/models_directory/mgga.json b/schema/models_directory/mgga.json index 6215f8791..77a8e71f3 100644 --- a/schema/models_directory/mgga.json +++ b/schema/models_directory/mgga.json @@ -14,7 +14,7 @@ "parameters": { "allOf": [ { - "$ref": "../models_category/pb/qm/dft/mixins/mgga_functional.json" + "$ref": "../model/mixins/dft/mgga_functional.json" }, { "anyOf": [ From 217078257b66f5010ac656ada0d02c824b8d9bb5 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 3 May 2023 11:44:11 -0700 Subject: [PATCH 072/135] chore: update schema ids --- schema/model.json | 2 +- schema/model/mixins/dft/double_hybrid_functional.json | 2 +- schema/model/mixins/dft/gga_functional.json | 2 +- schema/model/mixins/dft/hybrid_functional.json | 2 +- schema/model/mixins/dft/lda_functional.json | 2 +- schema/model/mixins/dft/mgga_functional.json | 2 +- schema/model/mixins/dispersion_correction.json | 2 +- schema/model/mixins/hubbard.json | 2 +- schema/model/mixins/spin_orbit_coupling.json | 2 +- schema/model/mixins/spin_polarization.json | 2 +- schema/model/model_without_method.json | 2 +- 11 files changed, 11 insertions(+), 11 deletions(-) diff --git a/schema/model.json b/schema/model.json index a97b445d8..c44fee631 100644 --- a/schema/model.json +++ b/schema/model.json @@ -4,7 +4,7 @@ "title": "model schema (base)", "allOf": [ { - "$ref": "models_directory/model_without_method.json" + "$ref": "model/model_without_method.json" } ], "properties": { diff --git a/schema/model/mixins/dft/double_hybrid_functional.json b/schema/model/mixins/dft/double_hybrid_functional.json index 8cd47478c..085a2ca0d 100644 --- a/schema/model/mixins/dft/double_hybrid_functional.json +++ b/schema/model/mixins/dft/double_hybrid_functional.json @@ -1,5 +1,5 @@ { - "schemaId": "models-category/pb/qm/dft/mixins/double-hybrid-functional", + "schemaId": "model/mixins/dft/double-hybrid-functional", "$schema": "http://json-schema.org/draft-04/schema#", "type": "object", "properties": { diff --git a/schema/model/mixins/dft/gga_functional.json b/schema/model/mixins/dft/gga_functional.json index dfd5ed3e5..ab3c4c852 100644 --- a/schema/model/mixins/dft/gga_functional.json +++ b/schema/model/mixins/dft/gga_functional.json @@ -1,5 +1,5 @@ { - "schemaId": "models-category/pb/qm/dft/mixins/gga-functional", + "schemaId": "model/mixins/dft/gga-functional", "$schema": "http://json-schema.org/draft-04/schema#", "type": "object", "properties": { diff --git a/schema/model/mixins/dft/hybrid_functional.json b/schema/model/mixins/dft/hybrid_functional.json index 9cc193722..01859741b 100644 --- a/schema/model/mixins/dft/hybrid_functional.json +++ b/schema/model/mixins/dft/hybrid_functional.json @@ -1,5 +1,5 @@ { - "schemaId": "models-category/pb/qm/dft/mixins/hybrid-functional", + "schemaId": "model/mixins/dft/hybrid-functional", "$schema": "http://json-schema.org/draft-04/schema#", "type": "object", "properties": { diff --git a/schema/model/mixins/dft/lda_functional.json b/schema/model/mixins/dft/lda_functional.json index 7cd0150ee..bef7fc71a 100644 --- a/schema/model/mixins/dft/lda_functional.json +++ b/schema/model/mixins/dft/lda_functional.json @@ -1,5 +1,5 @@ { - "schemaId": "models-category/pb/qm/dft/mixins/lda-functional", + "schemaId": "model/mixins/dft/lda-functional", "$schema": "http://json-schema.org/draft-04/schema#", "type": "object", "properties": { diff --git a/schema/model/mixins/dft/mgga_functional.json b/schema/model/mixins/dft/mgga_functional.json index c733e4dd8..5433ceb2e 100644 --- a/schema/model/mixins/dft/mgga_functional.json +++ b/schema/model/mixins/dft/mgga_functional.json @@ -1,5 +1,5 @@ { - "schemaId": "models-category/pb/qm/dft/mixins/mgga-functional", + "schemaId": "model/mixins/dft/mgga-functional", "$schema": "http://json-schema.org/draft-04/schema#", "type": "object", "properties": { diff --git a/schema/model/mixins/dispersion_correction.json b/schema/model/mixins/dispersion_correction.json index 163ae191c..10a4fb0e6 100644 --- a/schema/model/mixins/dispersion_correction.json +++ b/schema/model/mixins/dispersion_correction.json @@ -1,5 +1,5 @@ { - "schemaId": "model-mixins/dispersion-correction", + "schemaId": "model/mixins/dispersion-correction", "$schema": "http://json-schema.org/draft-04/schema#", "type": "object", "properties": { diff --git a/schema/model/mixins/hubbard.json b/schema/model/mixins/hubbard.json index 0ff4bcd70..0f0bc2e1b 100644 --- a/schema/model/mixins/hubbard.json +++ b/schema/model/mixins/hubbard.json @@ -1,5 +1,5 @@ { - "schemaId": "model-mixins/hubbard", + "schemaId": "model/mixins/hubbard", "$schema": "http://json-schema.org/draft-04/schema#", "type": "object", "properties": { diff --git a/schema/model/mixins/spin_orbit_coupling.json b/schema/model/mixins/spin_orbit_coupling.json index 4138b6313..6de6c413c 100644 --- a/schema/model/mixins/spin_orbit_coupling.json +++ b/schema/model/mixins/spin_orbit_coupling.json @@ -1,5 +1,5 @@ { - "schemaId": "model-mixins/spin-orbit-coupling", + "schemaId": "model/mixins/spin-orbit-coupling", "$schema": "http://json-schema.org/draft-04/schema#", "type": "object", "properties": { diff --git a/schema/model/mixins/spin_polarization.json b/schema/model/mixins/spin_polarization.json index fc0c1772a..be39bf8ca 100644 --- a/schema/model/mixins/spin_polarization.json +++ b/schema/model/mixins/spin_polarization.json @@ -1,5 +1,5 @@ { - "schemaId": "model-mixins/spin-polarization", + "schemaId": "model/mixins/spin-polarization", "$schema": "http://json-schema.org/draft-04/schema#", "type": "object", "properties": { diff --git a/schema/model/model_without_method.json b/schema/model/model_without_method.json index 02680e95d..f5743b20d 100644 --- a/schema/model/model_without_method.json +++ b/schema/model/model_without_method.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/model-without-method", + "schemaId": "model/model-without-method", "$schema": "http://json-schema.org/draft-04/schema#", "title": "model without method schema (base)", "properties": { From 32f418ee66ad805ae2baca8eec3c7a4dcd2f4a78 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 3 May 2023 12:10:25 -0700 Subject: [PATCH 073/135] chore: reuse system schema --- schema/model/model_without_method.json | 14 ++++++++------ 1 file changed, 8 insertions(+), 6 deletions(-) diff --git a/schema/model/model_without_method.json b/schema/model/model_without_method.json index f5743b20d..21f307d6b 100644 --- a/schema/model/model_without_method.json +++ b/schema/model/model_without_method.json @@ -2,10 +2,15 @@ "schemaId": "model/model-without-method", "$schema": "http://json-schema.org/draft-04/schema#", "title": "model without method schema (base)", - "properties": { - "name": { - "type": "string" + "allOf": [ + { + "$ref": "../system/name.json" }, + { + "$ref": "../system/tags.json" + } + ], + "properties": { "path": { "$ref": "../core/reusable/category_path.json" }, @@ -19,9 +24,6 @@ }, "reference": { "$ref": "../core/reference/literature.json" - }, - "tags": { - "$ref": "../core/primitive/array_of_strings.json" } }, "required": [ From b5f0697a84942be773fbc8b40c065c26bee75619 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 3 May 2023 13:23:14 -0700 Subject: [PATCH 074/135] refactor: separate method category from directory --- .../opt/diff/ordern/cg.json | 0 .../physical => methods_directory}/qm/wf/ao/dunning.json | 0 .../physical => methods_directory}/qm/wf/psp.json | 0 .../physical => methods_directory}/qm/wf/pw.json | 0 .../physical => methods_directory}/qm/wf/smearing.json | 0 .../physical => methods_directory}/qm/wf/tetrahedron.json | 0 example/{method_units => methods_directory}/regression.json | 0 .../mathematical => methods_category}/category_diff.json | 2 +- .../mathematical => methods_category}/category_discr.json | 2 +- .../mathematical => methods_category}/category_fapprx.json | 2 +- .../mathematical => methods_category}/category_intgr.json | 2 +- .../mathematical => methods_category}/category_linalg.json | 2 +- .../mathematical => methods_category}/category_opt.json | 2 +- .../physical => methods_category}/category_qm.json | 2 +- .../category_regression.json | 0 .../mathematical => methods_category}/diff/category_fd.json | 0 .../discr/category_mesh.json | 0 .../discr/mesh/category_hybrid.json | 0 .../discr/mesh/category_nstruct.json | 0 .../discr/mesh/category_struct.json | 0 .../discr/mesh/struct/category_cartesian.json | 0 .../fapprx/category_basisexp.json | 0 .../fapprx/category_ipol.json | 0 .../fapprx/ipol/category_lin.json | 0 .../fapprx/ipol/category_poly.json | 0 .../fapprx/ipol/category_spline.json | 0 .../intgr}/analytic/category_volume.json | 0 .../numquad => methods_category/intgr}/category_analytic.json | 4 ++-- .../intgr/category_diffeq.json | 0 .../intgr/category_numquad.json | 0 .../intgr/category_transf.json | 0 .../intgr/diffeq/category_order1.json | 0 .../intgr/diffeq/category_order2.json | 0 .../intgr/numquad/category_gauss.json | 0 .../intgr/numquad/category_newcot.json | 0 .../intgr/transf/category_fourier.json | 0 .../linalg/category_dcomp.json | 0 .../linalg/category_diag.json | 0 .../linalg/category_lintra.json | 0 .../linalg/category_matf.json | 0 .../linalg/diag/category_davidson.json | 0 .../mathematical => methods_category}/opt/category_diff.json | 0 .../mathematical => methods_category}/opt/category_ndiff.json | 0 .../mathematical => methods_category}/opt/category_root.json | 0 .../opt/diff/category_bracket.json | 0 .../opt/diff/category_local.json | 0 .../opt/diff/category_order1.json | 0 .../opt/diff/category_order2.json | 0 .../opt/diff/category_ordern.json | 0 .../opt/diff/ordern/category_cg.json | 0 .../opt/ndiff/category_direct.json | 0 .../opt/ndiff/category_pop.json | 0 .../opt/ndiff/category_stoch.json | 0 .../opt/root/category_bracket.json | 0 .../opt/root/category_iter.json | 0 .../physical => methods_category}/qm/category_wf.json | 0 .../qm/wf/ao/category_dunning.json | 0 .../qm/wf/ao/category_other.json | 0 .../qm/wf/ao/category_pople.json | 0 .../physical => methods_category}/qm/wf/category_ao.json | 0 .../physical => methods_category}/qm/wf/category_psp.json | 0 .../physical => methods_category}/qm/wf/category_pw.json | 0 .../qm/wf/category_smearing.json | 0 .../qm/wf/category_tetrahedron.json | 0 .../physical => methods_category}/qm/wf/enum_options.json | 0 .../physical => methods_category}/qm/wf/enum_options.yml | 0 .../numquad => methods_directory/intgr}/analytic/volume.json | 4 ++-- .../linalg/diag/davidson.json | 4 ++-- .../opt/diff/ordern/cg.json | 4 ++-- .../physical => methods_directory}/qm/wf/ao/dunning.json | 4 ++-- .../physical => methods_directory}/qm/wf/ao/enum_options.json | 0 .../physical => methods_directory}/qm/wf/ao/enum_options.yml | 0 .../physical => methods_directory}/qm/wf/ao/other.json | 4 ++-- .../physical => methods_directory}/qm/wf/ao/pople.json | 4 ++-- .../physical => methods_directory}/qm/wf/psp.json | 4 ++-- .../physical => methods_directory}/qm/wf/psp/file.json | 4 ++-- .../physical => methods_directory}/qm/wf/pw.json | 4 ++-- .../physical => methods_directory}/qm/wf/smearing.json | 4 ++-- .../physical => methods_directory}/qm/wf/tetrahedron.json | 4 ++-- schema/{method_units => methods_directory}/regression.json | 4 ++-- .../{method_units => methods_directory}/regression/data.json | 0 .../regression/dataset.json | 0 .../regression/kernel_ridge/data_per_property.json | 0 .../regression/linear/data_per_property.json | 0 .../regression/precision.json | 0 85 files changed, 33 insertions(+), 33 deletions(-) rename example/{method_units/mathematical => methods_directory}/opt/diff/ordern/cg.json (100%) rename example/{method_units/physical => methods_directory}/qm/wf/ao/dunning.json (100%) rename example/{method_units/physical => methods_directory}/qm/wf/psp.json (100%) rename example/{method_units/physical => methods_directory}/qm/wf/pw.json (100%) rename example/{method_units/physical => methods_directory}/qm/wf/smearing.json (100%) rename example/{method_units/physical => methods_directory}/qm/wf/tetrahedron.json (100%) rename example/{method_units => methods_directory}/regression.json (100%) rename schema/{method_units/mathematical => methods_category}/category_diff.json (88%) rename schema/{method_units/mathematical => methods_category}/category_discr.json (88%) rename schema/{method_units/mathematical => methods_category}/category_fapprx.json (88%) rename schema/{method_units/mathematical => methods_category}/category_intgr.json (87%) rename schema/{method_units/mathematical => methods_category}/category_linalg.json (88%) rename schema/{method_units/mathematical => methods_category}/category_opt.json (87%) rename schema/{method_units/physical => methods_category}/category_qm.json (86%) rename schema/{method_units => methods_category}/category_regression.json (100%) rename schema/{method_units/mathematical => methods_category}/diff/category_fd.json (100%) rename schema/{method_units/mathematical => methods_category}/discr/category_mesh.json (100%) rename schema/{method_units/mathematical => methods_category}/discr/mesh/category_hybrid.json (100%) rename schema/{method_units/mathematical => methods_category}/discr/mesh/category_nstruct.json (100%) rename schema/{method_units/mathematical => methods_category}/discr/mesh/category_struct.json (100%) rename schema/{method_units/mathematical => methods_category}/discr/mesh/struct/category_cartesian.json (100%) rename schema/{method_units/mathematical => methods_category}/fapprx/category_basisexp.json (100%) rename schema/{method_units/mathematical => methods_category}/fapprx/category_ipol.json (100%) rename schema/{method_units/mathematical => methods_category}/fapprx/ipol/category_lin.json (100%) rename schema/{method_units/mathematical => methods_category}/fapprx/ipol/category_poly.json (100%) rename schema/{method_units/mathematical => methods_category}/fapprx/ipol/category_spline.json (100%) rename schema/{method_units/mathematical/intgr/numquad => methods_category/intgr}/analytic/category_volume.json (100%) rename schema/{method_units/mathematical/intgr/numquad => methods_category/intgr}/category_analytic.json (86%) rename schema/{method_units/mathematical => methods_category}/intgr/category_diffeq.json (100%) rename schema/{method_units/mathematical => methods_category}/intgr/category_numquad.json (100%) rename schema/{method_units/mathematical => methods_category}/intgr/category_transf.json (100%) rename schema/{method_units/mathematical => methods_category}/intgr/diffeq/category_order1.json (100%) rename schema/{method_units/mathematical => methods_category}/intgr/diffeq/category_order2.json (100%) rename schema/{method_units/mathematical => methods_category}/intgr/numquad/category_gauss.json (100%) rename schema/{method_units/mathematical => methods_category}/intgr/numquad/category_newcot.json (100%) rename schema/{method_units/mathematical => methods_category}/intgr/transf/category_fourier.json (100%) rename schema/{method_units/mathematical => methods_category}/linalg/category_dcomp.json (100%) rename schema/{method_units/mathematical => methods_category}/linalg/category_diag.json (100%) rename schema/{method_units/mathematical => methods_category}/linalg/category_lintra.json (100%) rename schema/{method_units/mathematical => methods_category}/linalg/category_matf.json (100%) rename schema/{method_units/mathematical => methods_category}/linalg/diag/category_davidson.json (100%) rename schema/{method_units/mathematical => methods_category}/opt/category_diff.json (100%) rename schema/{method_units/mathematical => methods_category}/opt/category_ndiff.json (100%) rename schema/{method_units/mathematical => methods_category}/opt/category_root.json (100%) rename schema/{method_units/mathematical => methods_category}/opt/diff/category_bracket.json (100%) rename schema/{method_units/mathematical => methods_category}/opt/diff/category_local.json (100%) rename schema/{method_units/mathematical => methods_category}/opt/diff/category_order1.json (100%) rename schema/{method_units/mathematical => methods_category}/opt/diff/category_order2.json (100%) rename schema/{method_units/mathematical => methods_category}/opt/diff/category_ordern.json (100%) rename schema/{method_units/mathematical => methods_category}/opt/diff/ordern/category_cg.json (100%) rename schema/{method_units/mathematical => methods_category}/opt/ndiff/category_direct.json (100%) rename schema/{method_units/mathematical => methods_category}/opt/ndiff/category_pop.json (100%) rename schema/{method_units/mathematical => methods_category}/opt/ndiff/category_stoch.json (100%) rename schema/{method_units/mathematical => methods_category}/opt/root/category_bracket.json (100%) rename schema/{method_units/mathematical => methods_category}/opt/root/category_iter.json (100%) rename schema/{method_units/physical => methods_category}/qm/category_wf.json (100%) rename schema/{method_units/physical => methods_category}/qm/wf/ao/category_dunning.json (100%) rename schema/{method_units/physical => methods_category}/qm/wf/ao/category_other.json (100%) rename schema/{method_units/physical => methods_category}/qm/wf/ao/category_pople.json (100%) rename schema/{method_units/physical => methods_category}/qm/wf/category_ao.json (100%) rename schema/{method_units/physical => methods_category}/qm/wf/category_psp.json (100%) rename schema/{method_units/physical => methods_category}/qm/wf/category_pw.json (100%) rename schema/{method_units/physical => methods_category}/qm/wf/category_smearing.json (100%) rename schema/{method_units/physical => methods_category}/qm/wf/category_tetrahedron.json (100%) rename schema/{method_units/physical => methods_category}/qm/wf/enum_options.json (100%) rename schema/{method_units/physical => methods_category}/qm/wf/enum_options.yml (100%) rename schema/{method_units/mathematical/intgr/numquad => methods_directory/intgr}/analytic/volume.json (67%) rename schema/{method_units/mathematical => methods_directory}/linalg/diag/davidson.json (66%) rename schema/{method_units/mathematical => methods_directory}/opt/diff/ordern/cg.json (65%) rename schema/{method_units/physical => methods_directory}/qm/wf/ao/dunning.json (80%) rename schema/{method_units/physical => methods_directory}/qm/wf/ao/enum_options.json (100%) rename schema/{method_units/physical => methods_directory}/qm/wf/ao/enum_options.yml (100%) rename schema/{method_units/physical => methods_directory}/qm/wf/ao/other.json (80%) rename schema/{method_units/physical => methods_directory}/qm/wf/ao/pople.json (80%) rename schema/{method_units/physical => methods_directory}/qm/wf/psp.json (84%) rename schema/{method_units/physical => methods_directory}/qm/wf/psp/file.json (90%) rename schema/{method_units/physical => methods_directory}/qm/wf/pw.json (72%) rename schema/{method_units/physical => methods_directory}/qm/wf/smearing.json (74%) rename schema/{method_units/physical => methods_directory}/qm/wf/tetrahedron.json (68%) rename schema/{method_units => methods_directory}/regression.json (79%) rename schema/{method_units => methods_directory}/regression/data.json (100%) rename schema/{method_units => methods_directory}/regression/dataset.json (100%) rename schema/{method_units => methods_directory}/regression/kernel_ridge/data_per_property.json (100%) rename schema/{method_units => methods_directory}/regression/linear/data_per_property.json (100%) rename schema/{method_units => methods_directory}/regression/precision.json (100%) diff --git a/example/method_units/mathematical/opt/diff/ordern/cg.json b/example/methods_directory/opt/diff/ordern/cg.json similarity index 100% rename from example/method_units/mathematical/opt/diff/ordern/cg.json rename to example/methods_directory/opt/diff/ordern/cg.json diff --git a/example/method_units/physical/qm/wf/ao/dunning.json b/example/methods_directory/qm/wf/ao/dunning.json similarity index 100% rename from example/method_units/physical/qm/wf/ao/dunning.json rename to example/methods_directory/qm/wf/ao/dunning.json diff --git a/example/method_units/physical/qm/wf/psp.json b/example/methods_directory/qm/wf/psp.json similarity index 100% rename from example/method_units/physical/qm/wf/psp.json rename to example/methods_directory/qm/wf/psp.json diff --git a/example/method_units/physical/qm/wf/pw.json b/example/methods_directory/qm/wf/pw.json similarity index 100% rename from example/method_units/physical/qm/wf/pw.json rename to example/methods_directory/qm/wf/pw.json diff --git a/example/method_units/physical/qm/wf/smearing.json b/example/methods_directory/qm/wf/smearing.json similarity index 100% rename from example/method_units/physical/qm/wf/smearing.json rename to example/methods_directory/qm/wf/smearing.json diff --git a/example/method_units/physical/qm/wf/tetrahedron.json b/example/methods_directory/qm/wf/tetrahedron.json similarity index 100% rename from example/method_units/physical/qm/wf/tetrahedron.json rename to example/methods_directory/qm/wf/tetrahedron.json diff --git a/example/method_units/regression.json b/example/methods_directory/regression.json similarity index 100% rename from example/method_units/regression.json rename to example/methods_directory/regression.json diff --git a/schema/method_units/mathematical/category_diff.json b/schema/methods_category/category_diff.json similarity index 88% rename from schema/method_units/mathematical/category_diff.json rename to schema/methods_category/category_diff.json index fe0628985..29a4ecf6c 100644 --- a/schema/method_units/mathematical/category_diff.json +++ b/schema/methods_category/category_diff.json @@ -4,7 +4,7 @@ "description": "Numerical differentiation category schema", "allOf": [ { - "$ref": "../../core/reusable/categories.json" + "$ref": "../core/reusable/categories.json" } ], "properties": { diff --git a/schema/method_units/mathematical/category_discr.json b/schema/methods_category/category_discr.json similarity index 88% rename from schema/method_units/mathematical/category_discr.json rename to schema/methods_category/category_discr.json index 95c4066cf..df91f3f04 100644 --- a/schema/method_units/mathematical/category_discr.json +++ b/schema/methods_category/category_discr.json @@ -4,7 +4,7 @@ "description": "Discretization category schema", "allOf": [ { - "$ref": "../../core/reusable/categories.json" + "$ref": "../core/reusable/categories.json" } ], "properties": { diff --git a/schema/method_units/mathematical/category_fapprx.json b/schema/methods_category/category_fapprx.json similarity index 88% rename from schema/method_units/mathematical/category_fapprx.json rename to schema/methods_category/category_fapprx.json index 10d5fc589..91fbc1136 100644 --- a/schema/method_units/mathematical/category_fapprx.json +++ b/schema/methods_category/category_fapprx.json @@ -4,7 +4,7 @@ "description": "Unstructured meshing category schema", "allOf": [ { - "$ref": "../../core/reusable/categories.json" + "$ref": "../core/reusable/categories.json" } ], "properties": { diff --git a/schema/method_units/mathematical/category_intgr.json b/schema/methods_category/category_intgr.json similarity index 87% rename from schema/method_units/mathematical/category_intgr.json rename to schema/methods_category/category_intgr.json index b4996e62d..807dd7f4c 100644 --- a/schema/method_units/mathematical/category_intgr.json +++ b/schema/methods_category/category_intgr.json @@ -4,7 +4,7 @@ "description": "Integration category schema", "allOf": [ { - "$ref": "../../core/reusable/categories.json" + "$ref": "../core/reusable/categories.json" } ], "properties": { diff --git a/schema/method_units/mathematical/category_linalg.json b/schema/methods_category/category_linalg.json similarity index 88% rename from schema/method_units/mathematical/category_linalg.json rename to schema/methods_category/category_linalg.json index 054776e42..09315c0ee 100644 --- a/schema/method_units/mathematical/category_linalg.json +++ b/schema/methods_category/category_linalg.json @@ -4,7 +4,7 @@ "description": "Linear Algebra category schema", "allOf": [ { - "$ref": "../../core/reusable/categories.json" + "$ref": "../core/reusable/categories.json" } ], "properties": { diff --git a/schema/method_units/mathematical/category_opt.json b/schema/methods_category/category_opt.json similarity index 87% rename from schema/method_units/mathematical/category_opt.json rename to schema/methods_category/category_opt.json index 3984abf94..975686a8d 100644 --- a/schema/method_units/mathematical/category_opt.json +++ b/schema/methods_category/category_opt.json @@ -4,7 +4,7 @@ "description": "Integration category schema", "allOf": [ { - "$ref": "../../core/reusable/categories.json" + "$ref": "../core/reusable/categories.json" } ], "properties": { diff --git a/schema/method_units/physical/category_qm.json b/schema/methods_category/category_qm.json similarity index 86% rename from schema/method_units/physical/category_qm.json rename to schema/methods_category/category_qm.json index 72c1c1e72..7cf68e98d 100644 --- a/schema/method_units/physical/category_qm.json +++ b/schema/methods_category/category_qm.json @@ -4,7 +4,7 @@ "description": "Quantum-Mechanical method category schema", "allOf": [ { - "$ref": "../../core/reusable/categories.json" + "$ref": "../core/reusable/categories.json" } ], "properties": { diff --git a/schema/method_units/category_regression.json b/schema/methods_category/category_regression.json similarity index 100% rename from schema/method_units/category_regression.json rename to schema/methods_category/category_regression.json diff --git a/schema/method_units/mathematical/diff/category_fd.json b/schema/methods_category/diff/category_fd.json similarity index 100% rename from schema/method_units/mathematical/diff/category_fd.json rename to schema/methods_category/diff/category_fd.json diff --git a/schema/method_units/mathematical/discr/category_mesh.json b/schema/methods_category/discr/category_mesh.json similarity index 100% rename from schema/method_units/mathematical/discr/category_mesh.json rename to schema/methods_category/discr/category_mesh.json diff --git a/schema/method_units/mathematical/discr/mesh/category_hybrid.json b/schema/methods_category/discr/mesh/category_hybrid.json similarity index 100% rename from schema/method_units/mathematical/discr/mesh/category_hybrid.json rename to schema/methods_category/discr/mesh/category_hybrid.json diff --git a/schema/method_units/mathematical/discr/mesh/category_nstruct.json b/schema/methods_category/discr/mesh/category_nstruct.json similarity index 100% rename from schema/method_units/mathematical/discr/mesh/category_nstruct.json rename to schema/methods_category/discr/mesh/category_nstruct.json diff --git a/schema/method_units/mathematical/discr/mesh/category_struct.json b/schema/methods_category/discr/mesh/category_struct.json similarity index 100% rename from schema/method_units/mathematical/discr/mesh/category_struct.json rename to schema/methods_category/discr/mesh/category_struct.json diff --git a/schema/method_units/mathematical/discr/mesh/struct/category_cartesian.json b/schema/methods_category/discr/mesh/struct/category_cartesian.json similarity index 100% rename from schema/method_units/mathematical/discr/mesh/struct/category_cartesian.json rename to schema/methods_category/discr/mesh/struct/category_cartesian.json diff --git a/schema/method_units/mathematical/fapprx/category_basisexp.json b/schema/methods_category/fapprx/category_basisexp.json similarity index 100% rename from schema/method_units/mathematical/fapprx/category_basisexp.json rename to schema/methods_category/fapprx/category_basisexp.json diff --git a/schema/method_units/mathematical/fapprx/category_ipol.json b/schema/methods_category/fapprx/category_ipol.json similarity index 100% rename from schema/method_units/mathematical/fapprx/category_ipol.json rename to schema/methods_category/fapprx/category_ipol.json diff --git a/schema/method_units/mathematical/fapprx/ipol/category_lin.json b/schema/methods_category/fapprx/ipol/category_lin.json similarity index 100% rename from schema/method_units/mathematical/fapprx/ipol/category_lin.json rename to schema/methods_category/fapprx/ipol/category_lin.json diff --git a/schema/method_units/mathematical/fapprx/ipol/category_poly.json b/schema/methods_category/fapprx/ipol/category_poly.json similarity index 100% rename from schema/method_units/mathematical/fapprx/ipol/category_poly.json rename to schema/methods_category/fapprx/ipol/category_poly.json diff --git a/schema/method_units/mathematical/fapprx/ipol/category_spline.json b/schema/methods_category/fapprx/ipol/category_spline.json similarity index 100% rename from schema/method_units/mathematical/fapprx/ipol/category_spline.json rename to schema/methods_category/fapprx/ipol/category_spline.json diff --git a/schema/method_units/mathematical/intgr/numquad/analytic/category_volume.json b/schema/methods_category/intgr/analytic/category_volume.json similarity index 100% rename from schema/method_units/mathematical/intgr/numquad/analytic/category_volume.json rename to schema/methods_category/intgr/analytic/category_volume.json diff --git a/schema/method_units/mathematical/intgr/numquad/category_analytic.json b/schema/methods_category/intgr/category_analytic.json similarity index 86% rename from schema/method_units/mathematical/intgr/numquad/category_analytic.json rename to schema/methods_category/intgr/category_analytic.json index 33afb1ff6..6dce91e46 100644 --- a/schema/method_units/mathematical/intgr/numquad/category_analytic.json +++ b/schema/methods_category/intgr/category_analytic.json @@ -4,11 +4,11 @@ "description": "Gaussian quadrature rules", "allOf": [ { - "$ref": "../category_numquad.json" + "$ref": "../category_intgr.json" } ], "properties": { - "tier3": { + "tier2": { "enum": [ { "name": "Analytic Integral", diff --git a/schema/method_units/mathematical/intgr/category_diffeq.json b/schema/methods_category/intgr/category_diffeq.json similarity index 100% rename from schema/method_units/mathematical/intgr/category_diffeq.json rename to schema/methods_category/intgr/category_diffeq.json diff --git a/schema/method_units/mathematical/intgr/category_numquad.json b/schema/methods_category/intgr/category_numquad.json similarity index 100% rename from schema/method_units/mathematical/intgr/category_numquad.json rename to schema/methods_category/intgr/category_numquad.json diff --git a/schema/method_units/mathematical/intgr/category_transf.json b/schema/methods_category/intgr/category_transf.json similarity index 100% rename from schema/method_units/mathematical/intgr/category_transf.json rename to schema/methods_category/intgr/category_transf.json diff --git a/schema/method_units/mathematical/intgr/diffeq/category_order1.json b/schema/methods_category/intgr/diffeq/category_order1.json similarity index 100% rename from schema/method_units/mathematical/intgr/diffeq/category_order1.json rename to schema/methods_category/intgr/diffeq/category_order1.json diff --git a/schema/method_units/mathematical/intgr/diffeq/category_order2.json b/schema/methods_category/intgr/diffeq/category_order2.json similarity index 100% rename from schema/method_units/mathematical/intgr/diffeq/category_order2.json rename to schema/methods_category/intgr/diffeq/category_order2.json diff --git a/schema/method_units/mathematical/intgr/numquad/category_gauss.json b/schema/methods_category/intgr/numquad/category_gauss.json similarity index 100% rename from schema/method_units/mathematical/intgr/numquad/category_gauss.json rename to schema/methods_category/intgr/numquad/category_gauss.json diff --git a/schema/method_units/mathematical/intgr/numquad/category_newcot.json b/schema/methods_category/intgr/numquad/category_newcot.json similarity index 100% rename from schema/method_units/mathematical/intgr/numquad/category_newcot.json rename to schema/methods_category/intgr/numquad/category_newcot.json diff --git a/schema/method_units/mathematical/intgr/transf/category_fourier.json b/schema/methods_category/intgr/transf/category_fourier.json similarity index 100% rename from schema/method_units/mathematical/intgr/transf/category_fourier.json rename to schema/methods_category/intgr/transf/category_fourier.json diff --git a/schema/method_units/mathematical/linalg/category_dcomp.json b/schema/methods_category/linalg/category_dcomp.json similarity index 100% rename from schema/method_units/mathematical/linalg/category_dcomp.json rename to schema/methods_category/linalg/category_dcomp.json diff --git a/schema/method_units/mathematical/linalg/category_diag.json b/schema/methods_category/linalg/category_diag.json similarity index 100% rename from schema/method_units/mathematical/linalg/category_diag.json rename to schema/methods_category/linalg/category_diag.json diff --git a/schema/method_units/mathematical/linalg/category_lintra.json b/schema/methods_category/linalg/category_lintra.json similarity index 100% rename from schema/method_units/mathematical/linalg/category_lintra.json rename to schema/methods_category/linalg/category_lintra.json diff --git a/schema/method_units/mathematical/linalg/category_matf.json b/schema/methods_category/linalg/category_matf.json similarity index 100% rename from schema/method_units/mathematical/linalg/category_matf.json rename to schema/methods_category/linalg/category_matf.json diff --git a/schema/method_units/mathematical/linalg/diag/category_davidson.json b/schema/methods_category/linalg/diag/category_davidson.json similarity index 100% rename from schema/method_units/mathematical/linalg/diag/category_davidson.json rename to schema/methods_category/linalg/diag/category_davidson.json diff --git a/schema/method_units/mathematical/opt/category_diff.json b/schema/methods_category/opt/category_diff.json similarity index 100% rename from schema/method_units/mathematical/opt/category_diff.json rename to schema/methods_category/opt/category_diff.json diff --git a/schema/method_units/mathematical/opt/category_ndiff.json b/schema/methods_category/opt/category_ndiff.json similarity index 100% rename from schema/method_units/mathematical/opt/category_ndiff.json rename to schema/methods_category/opt/category_ndiff.json diff --git a/schema/method_units/mathematical/opt/category_root.json b/schema/methods_category/opt/category_root.json similarity index 100% rename from schema/method_units/mathematical/opt/category_root.json rename to schema/methods_category/opt/category_root.json diff --git a/schema/method_units/mathematical/opt/diff/category_bracket.json b/schema/methods_category/opt/diff/category_bracket.json similarity index 100% rename from schema/method_units/mathematical/opt/diff/category_bracket.json rename to schema/methods_category/opt/diff/category_bracket.json diff --git a/schema/method_units/mathematical/opt/diff/category_local.json b/schema/methods_category/opt/diff/category_local.json similarity index 100% rename from schema/method_units/mathematical/opt/diff/category_local.json rename to schema/methods_category/opt/diff/category_local.json diff --git a/schema/method_units/mathematical/opt/diff/category_order1.json b/schema/methods_category/opt/diff/category_order1.json similarity index 100% rename from schema/method_units/mathematical/opt/diff/category_order1.json rename to schema/methods_category/opt/diff/category_order1.json diff --git a/schema/method_units/mathematical/opt/diff/category_order2.json b/schema/methods_category/opt/diff/category_order2.json similarity index 100% rename from schema/method_units/mathematical/opt/diff/category_order2.json rename to schema/methods_category/opt/diff/category_order2.json diff --git a/schema/method_units/mathematical/opt/diff/category_ordern.json b/schema/methods_category/opt/diff/category_ordern.json similarity index 100% rename from schema/method_units/mathematical/opt/diff/category_ordern.json rename to schema/methods_category/opt/diff/category_ordern.json diff --git a/schema/method_units/mathematical/opt/diff/ordern/category_cg.json b/schema/methods_category/opt/diff/ordern/category_cg.json similarity index 100% rename from schema/method_units/mathematical/opt/diff/ordern/category_cg.json rename to schema/methods_category/opt/diff/ordern/category_cg.json diff --git a/schema/method_units/mathematical/opt/ndiff/category_direct.json b/schema/methods_category/opt/ndiff/category_direct.json similarity index 100% rename from schema/method_units/mathematical/opt/ndiff/category_direct.json rename to schema/methods_category/opt/ndiff/category_direct.json diff --git a/schema/method_units/mathematical/opt/ndiff/category_pop.json b/schema/methods_category/opt/ndiff/category_pop.json similarity index 100% rename from schema/method_units/mathematical/opt/ndiff/category_pop.json rename to schema/methods_category/opt/ndiff/category_pop.json diff --git a/schema/method_units/mathematical/opt/ndiff/category_stoch.json b/schema/methods_category/opt/ndiff/category_stoch.json similarity index 100% rename from schema/method_units/mathematical/opt/ndiff/category_stoch.json rename to schema/methods_category/opt/ndiff/category_stoch.json diff --git a/schema/method_units/mathematical/opt/root/category_bracket.json b/schema/methods_category/opt/root/category_bracket.json similarity index 100% rename from schema/method_units/mathematical/opt/root/category_bracket.json rename to schema/methods_category/opt/root/category_bracket.json diff --git a/schema/method_units/mathematical/opt/root/category_iter.json b/schema/methods_category/opt/root/category_iter.json similarity index 100% rename from schema/method_units/mathematical/opt/root/category_iter.json rename to schema/methods_category/opt/root/category_iter.json diff --git a/schema/method_units/physical/qm/category_wf.json b/schema/methods_category/qm/category_wf.json similarity index 100% rename from schema/method_units/physical/qm/category_wf.json rename to schema/methods_category/qm/category_wf.json diff --git a/schema/method_units/physical/qm/wf/ao/category_dunning.json b/schema/methods_category/qm/wf/ao/category_dunning.json similarity index 100% rename from schema/method_units/physical/qm/wf/ao/category_dunning.json rename to schema/methods_category/qm/wf/ao/category_dunning.json diff --git a/schema/method_units/physical/qm/wf/ao/category_other.json b/schema/methods_category/qm/wf/ao/category_other.json similarity index 100% rename from schema/method_units/physical/qm/wf/ao/category_other.json rename to schema/methods_category/qm/wf/ao/category_other.json diff --git a/schema/method_units/physical/qm/wf/ao/category_pople.json b/schema/methods_category/qm/wf/ao/category_pople.json similarity index 100% rename from schema/method_units/physical/qm/wf/ao/category_pople.json rename to schema/methods_category/qm/wf/ao/category_pople.json diff --git a/schema/method_units/physical/qm/wf/category_ao.json b/schema/methods_category/qm/wf/category_ao.json similarity index 100% rename from schema/method_units/physical/qm/wf/category_ao.json rename to schema/methods_category/qm/wf/category_ao.json diff --git a/schema/method_units/physical/qm/wf/category_psp.json b/schema/methods_category/qm/wf/category_psp.json similarity index 100% rename from schema/method_units/physical/qm/wf/category_psp.json rename to schema/methods_category/qm/wf/category_psp.json diff --git a/schema/method_units/physical/qm/wf/category_pw.json b/schema/methods_category/qm/wf/category_pw.json similarity index 100% rename from schema/method_units/physical/qm/wf/category_pw.json rename to schema/methods_category/qm/wf/category_pw.json diff --git a/schema/method_units/physical/qm/wf/category_smearing.json b/schema/methods_category/qm/wf/category_smearing.json similarity index 100% rename from schema/method_units/physical/qm/wf/category_smearing.json rename to schema/methods_category/qm/wf/category_smearing.json diff --git a/schema/method_units/physical/qm/wf/category_tetrahedron.json b/schema/methods_category/qm/wf/category_tetrahedron.json similarity index 100% rename from schema/method_units/physical/qm/wf/category_tetrahedron.json rename to schema/methods_category/qm/wf/category_tetrahedron.json diff --git a/schema/method_units/physical/qm/wf/enum_options.json b/schema/methods_category/qm/wf/enum_options.json similarity index 100% rename from schema/method_units/physical/qm/wf/enum_options.json rename to schema/methods_category/qm/wf/enum_options.json diff --git a/schema/method_units/physical/qm/wf/enum_options.yml b/schema/methods_category/qm/wf/enum_options.yml similarity index 100% rename from schema/method_units/physical/qm/wf/enum_options.yml rename to schema/methods_category/qm/wf/enum_options.yml diff --git a/schema/method_units/mathematical/intgr/numquad/analytic/volume.json b/schema/methods_directory/intgr/analytic/volume.json similarity index 67% rename from schema/method_units/mathematical/intgr/numquad/analytic/volume.json rename to schema/methods_directory/intgr/analytic/volume.json index 7bb3cd275..2618a42a9 100644 --- a/schema/method_units/mathematical/intgr/numquad/analytic/volume.json +++ b/schema/methods_directory/intgr/analytic/volume.json @@ -4,12 +4,12 @@ "description": "Analytic volume integral schema", "allOf": [ { - "$ref": "../../../../unit_base.json" + "$ref": "../../../method_units/unit_base.json" } ], "properties": { "categories": { - "$ref": "category_volume.json" + "$ref": "../../../methods_category/intgr/analytic/category_volume.json" } } } diff --git a/schema/method_units/mathematical/linalg/diag/davidson.json b/schema/methods_directory/linalg/diag/davidson.json similarity index 66% rename from schema/method_units/mathematical/linalg/diag/davidson.json rename to schema/methods_directory/linalg/diag/davidson.json index 39d40e440..4c4c91bfc 100644 --- a/schema/method_units/mathematical/linalg/diag/davidson.json +++ b/schema/methods_directory/linalg/diag/davidson.json @@ -4,12 +4,12 @@ "description": "Davidson diagonalization method", "allOf": [ { - "$ref": "../../../unit_base.json" + "$ref": "../../../method_units/unit_base.json" } ], "properties": { "categories": { - "$ref": "category_davidson.json" + "$ref": "../../../methods_category/linalg/diag/category_davidson.json" } } } diff --git a/schema/method_units/mathematical/opt/diff/ordern/cg.json b/schema/methods_directory/opt/diff/ordern/cg.json similarity index 65% rename from schema/method_units/mathematical/opt/diff/ordern/cg.json rename to schema/methods_directory/opt/diff/ordern/cg.json index bcc48e80e..f65eeca48 100644 --- a/schema/method_units/mathematical/opt/diff/ordern/cg.json +++ b/schema/methods_directory/opt/diff/ordern/cg.json @@ -4,12 +4,12 @@ "description": "conjugate gradient method schema", "allOf": [ { - "$ref": "../../../../unit_base.json" + "$ref": "../../../../method_units/unit_base.json" } ], "properties": { "categories": { - "$ref": "category_cg.json" + "$ref": "../../../../methods_category/opt/diff/ordern/category_cg.json" } } } diff --git a/schema/method_units/physical/qm/wf/ao/dunning.json b/schema/methods_directory/qm/wf/ao/dunning.json similarity index 80% rename from schema/method_units/physical/qm/wf/ao/dunning.json rename to schema/methods_directory/qm/wf/ao/dunning.json index e430e0856..580f91180 100644 --- a/schema/method_units/physical/qm/wf/ao/dunning.json +++ b/schema/methods_directory/qm/wf/ao/dunning.json @@ -4,12 +4,12 @@ "description": "Dunning correlation-consistent basis set unit method", "allOf": [ { - "$ref": "../../../../unit_base.json" + "$ref": "../../../../method_units/unit_base.json" } ], "properties": { "categories": { - "$ref": "category_dunning.json" + "$ref": "../../../../methods_category/qm/wf/ao/category_dunning.json" }, "parameters": { "allOf": [ diff --git a/schema/method_units/physical/qm/wf/ao/enum_options.json b/schema/methods_directory/qm/wf/ao/enum_options.json similarity index 100% rename from schema/method_units/physical/qm/wf/ao/enum_options.json rename to schema/methods_directory/qm/wf/ao/enum_options.json diff --git a/schema/method_units/physical/qm/wf/ao/enum_options.yml b/schema/methods_directory/qm/wf/ao/enum_options.yml similarity index 100% rename from schema/method_units/physical/qm/wf/ao/enum_options.yml rename to schema/methods_directory/qm/wf/ao/enum_options.yml diff --git a/schema/method_units/physical/qm/wf/ao/other.json b/schema/methods_directory/qm/wf/ao/other.json similarity index 80% rename from schema/method_units/physical/qm/wf/ao/other.json rename to schema/methods_directory/qm/wf/ao/other.json index 383fe562c..aea46501f 100644 --- a/schema/method_units/physical/qm/wf/ao/other.json +++ b/schema/methods_directory/qm/wf/ao/other.json @@ -4,12 +4,12 @@ "description": "Other (neither Pople nor Dunning) basis set unit method", "allOf": [ { - "$ref": "../../../../unit_base.json" + "$ref": "../../../../method_units/unit_base.json" } ], "properties": { "categories": { - "$ref": "category_other.json" + "$ref": "../../../../methods_category/qm/wf/ao/category_other.json" }, "parameters": { "allOf": [ diff --git a/schema/method_units/physical/qm/wf/ao/pople.json b/schema/methods_directory/qm/wf/ao/pople.json similarity index 80% rename from schema/method_units/physical/qm/wf/ao/pople.json rename to schema/methods_directory/qm/wf/ao/pople.json index bc2e2b388..8d80b589f 100644 --- a/schema/method_units/physical/qm/wf/ao/pople.json +++ b/schema/methods_directory/qm/wf/ao/pople.json @@ -4,12 +4,12 @@ "description": "Pople basis set unit method", "allOf": [ { - "$ref": "../../../../unit_base.json" + "$ref": "../../../../method_units/unit_base.json" } ], "properties": { "categories": { - "$ref": "category_pople.json" + "$ref": "../../../../methods_category/qm/wf/ao/category_pople.json" }, "parameters": { "allOf": [ diff --git a/schema/method_units/physical/qm/wf/psp.json b/schema/methods_directory/qm/wf/psp.json similarity index 84% rename from schema/method_units/physical/qm/wf/psp.json rename to schema/methods_directory/qm/wf/psp.json index 474df7948..0d457cc87 100644 --- a/schema/method_units/physical/qm/wf/psp.json +++ b/schema/methods_directory/qm/wf/psp.json @@ -5,12 +5,12 @@ "description": "Core-valence separation by means of pseudopotentials (effective potential)", "allOf": [ { - "$ref": "../../../unit_base.json" + "$ref": "../../../method_units/unit_base.json" } ], "properties": { "categories": { - "$ref": "category_psp.json" + "$ref": "../../../methods_category/qm/wf/category_psp.json" }, "data": { "type": "object", diff --git a/schema/method_units/physical/qm/wf/psp/file.json b/schema/methods_directory/qm/wf/psp/file.json similarity index 90% rename from schema/method_units/physical/qm/wf/psp/file.json rename to schema/methods_directory/qm/wf/psp/file.json index 49d985c27..ba6054ddc 100644 --- a/schema/method_units/physical/qm/wf/psp/file.json +++ b/schema/methods_directory/qm/wf/psp/file.json @@ -14,7 +14,7 @@ "type": { "type": "string", "description": "type of pseudization", - "$ref": "../enum_options.json#/pseudoSubtypes" + "$ref": "../../../../methods_category/qm/wf/enum_options.json#/pseudoSubtypes" }, "source": { "type": "string", @@ -25,7 +25,7 @@ "description": "explains the version of where this came from" }, "exchangeCorrelation": { - "$ref": "../../../../../core/reusable/category_path.json", + "$ref": "../../../../core/reusable/category_path.json", "description": "DFT model path, e.g. '/pb/qm/dft/ksdft/gga?functional=pbe'" }, "path": { diff --git a/schema/method_units/physical/qm/wf/pw.json b/schema/methods_directory/qm/wf/pw.json similarity index 72% rename from schema/method_units/physical/qm/wf/pw.json rename to schema/methods_directory/qm/wf/pw.json index 83d577cc5..fa1115a09 100644 --- a/schema/method_units/physical/qm/wf/pw.json +++ b/schema/methods_directory/qm/wf/pw.json @@ -5,12 +5,12 @@ "description": "Approximating the electronic wave function with a plane wave basis", "allOf": [ { - "$ref": "../../../unit_base.json" + "$ref": "../../../method_units/unit_base.json" } ], "properties": { "categories": { - "$ref": "category_pw.json" + "$ref": "../../../methods_category/qm/wf/category_pw.json" } } } diff --git a/schema/method_units/physical/qm/wf/smearing.json b/schema/methods_directory/qm/wf/smearing.json similarity index 74% rename from schema/method_units/physical/qm/wf/smearing.json rename to schema/methods_directory/qm/wf/smearing.json index 4ed5fd296..17cc3a6a6 100644 --- a/schema/method_units/physical/qm/wf/smearing.json +++ b/schema/methods_directory/qm/wf/smearing.json @@ -5,12 +5,12 @@ "description": "Approximating Heaviside step function with smooth function", "allOf": [ { - "$ref": "../../../unit_base.json" + "$ref": "../../../method_units/unit_base.json" } ], "properties": { "categories": { - "$ref": "category_smearing.json" + "$ref": "../../../methods_category/qm/wf/category_smearing.json" } } } diff --git a/schema/method_units/physical/qm/wf/tetrahedron.json b/schema/methods_directory/qm/wf/tetrahedron.json similarity index 68% rename from schema/method_units/physical/qm/wf/tetrahedron.json rename to schema/methods_directory/qm/wf/tetrahedron.json index 705b4dadb..fc21c8b03 100644 --- a/schema/method_units/physical/qm/wf/tetrahedron.json +++ b/schema/methods_directory/qm/wf/tetrahedron.json @@ -4,12 +4,12 @@ "description": "Tetrahedron method (Brillouin zone integration) schema ", "allOf": [ { - "$ref": "../../../unit_base.json" + "$ref": "../../../method_units/unit_base.json" } ], "properties": { "categories": { - "$ref": "category_tetrahedron.json" + "$ref": "../../../methods_category/qm/wf/category_tetrahedron.json" } } } diff --git a/schema/method_units/regression.json b/schema/methods_directory/regression.json similarity index 79% rename from schema/method_units/regression.json rename to schema/methods_directory/regression.json index 0c47f3066..db0b2b0c5 100644 --- a/schema/method_units/regression.json +++ b/schema/methods_directory/regression.json @@ -4,12 +4,12 @@ "title": "linear methods schema", "allOf": [ { - "$ref": "unit_base.json" + "$ref": "../method_units/unit_base.json" } ], "properties": { "categories": { - "$ref": "category_regression.json" + "$ref": "../methods_category/category_regression.json" }, "precision": { "$ref": "regression/precision.json" diff --git a/schema/method_units/regression/data.json b/schema/methods_directory/regression/data.json similarity index 100% rename from schema/method_units/regression/data.json rename to schema/methods_directory/regression/data.json diff --git a/schema/method_units/regression/dataset.json b/schema/methods_directory/regression/dataset.json similarity index 100% rename from schema/method_units/regression/dataset.json rename to schema/methods_directory/regression/dataset.json diff --git a/schema/method_units/regression/kernel_ridge/data_per_property.json b/schema/methods_directory/regression/kernel_ridge/data_per_property.json similarity index 100% rename from schema/method_units/regression/kernel_ridge/data_per_property.json rename to schema/methods_directory/regression/kernel_ridge/data_per_property.json diff --git a/schema/method_units/regression/linear/data_per_property.json b/schema/methods_directory/regression/linear/data_per_property.json similarity index 100% rename from schema/method_units/regression/linear/data_per_property.json rename to schema/methods_directory/regression/linear/data_per_property.json diff --git a/schema/method_units/regression/precision.json b/schema/methods_directory/regression/precision.json similarity index 100% rename from schema/method_units/regression/precision.json rename to schema/methods_directory/regression/precision.json From f3b39a02939cf2e0e2881a534ceabf2e4398a775 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 3 May 2023 14:18:48 -0700 Subject: [PATCH 075/135] chore: update schema ids --- schema/methods_category/category_diff.json | 2 +- schema/methods_category/category_discr.json | 2 +- schema/methods_category/category_fapprx.json | 2 +- schema/methods_category/category_intgr.json | 2 +- schema/methods_category/category_linalg.json | 2 +- schema/methods_category/category_opt.json | 2 +- schema/methods_category/category_qm.json | 2 +- schema/methods_category/category_regression.json | 2 +- schema/methods_category/diff/category_fd.json | 2 +- schema/methods_category/discr/category_mesh.json | 2 +- schema/methods_category/discr/mesh/category_hybrid.json | 2 +- schema/methods_category/discr/mesh/category_nstruct.json | 2 +- schema/methods_category/discr/mesh/category_struct.json | 2 +- .../methods_category/discr/mesh/struct/category_cartesian.json | 2 +- schema/methods_category/fapprx/category_basisexp.json | 2 +- schema/methods_category/fapprx/category_ipol.json | 2 +- schema/methods_category/fapprx/ipol/category_lin.json | 2 +- schema/methods_category/fapprx/ipol/category_poly.json | 2 +- schema/methods_category/fapprx/ipol/category_spline.json | 2 +- schema/methods_category/intgr/analytic/category_volume.json | 2 +- schema/methods_category/intgr/category_analytic.json | 2 +- schema/methods_category/intgr/category_diffeq.json | 2 +- schema/methods_category/intgr/category_numquad.json | 2 +- schema/methods_category/intgr/category_transf.json | 2 +- schema/methods_category/intgr/diffeq/category_order1.json | 2 +- schema/methods_category/intgr/diffeq/category_order2.json | 2 +- schema/methods_category/intgr/numquad/category_gauss.json | 2 +- schema/methods_category/intgr/numquad/category_newcot.json | 2 +- schema/methods_category/intgr/transf/category_fourier.json | 2 +- schema/methods_category/linalg/category_dcomp.json | 2 +- schema/methods_category/linalg/category_diag.json | 2 +- schema/methods_category/linalg/category_lintra.json | 2 +- schema/methods_category/linalg/category_matf.json | 2 +- schema/methods_category/linalg/diag/category_davidson.json | 2 +- schema/methods_category/opt/category_diff.json | 2 +- schema/methods_category/opt/category_ndiff.json | 2 +- schema/methods_category/opt/category_root.json | 2 +- schema/methods_category/opt/diff/category_bracket.json | 2 +- schema/methods_category/opt/diff/category_local.json | 2 +- schema/methods_category/opt/diff/category_order1.json | 2 +- schema/methods_category/opt/diff/category_order2.json | 2 +- schema/methods_category/opt/diff/category_ordern.json | 2 +- schema/methods_category/opt/diff/ordern/category_cg.json | 2 +- schema/methods_category/opt/ndiff/category_direct.json | 2 +- schema/methods_category/opt/ndiff/category_pop.json | 2 +- schema/methods_category/opt/ndiff/category_stoch.json | 2 +- schema/methods_category/opt/root/category_bracket.json | 2 +- schema/methods_category/opt/root/category_iter.json | 2 +- schema/methods_category/qm/category_wf.json | 2 +- schema/methods_category/qm/wf/ao/category_dunning.json | 2 +- schema/methods_category/qm/wf/ao/category_other.json | 2 +- schema/methods_category/qm/wf/ao/category_pople.json | 2 +- schema/methods_category/qm/wf/category_ao.json | 2 +- schema/methods_category/qm/wf/category_psp.json | 2 +- schema/methods_category/qm/wf/category_pw.json | 2 +- schema/methods_category/qm/wf/category_smearing.json | 2 +- schema/methods_category/qm/wf/category_tetrahedron.json | 2 +- schema/methods_directory/intgr/analytic/volume.json | 2 +- schema/methods_directory/linalg/diag/davidson.json | 2 +- schema/methods_directory/opt/diff/ordern/cg.json | 2 +- schema/methods_directory/qm/wf/ao/dunning.json | 2 +- schema/methods_directory/qm/wf/ao/other.json | 2 +- schema/methods_directory/qm/wf/ao/pople.json | 2 +- schema/methods_directory/qm/wf/psp.json | 2 +- schema/methods_directory/qm/wf/psp/file.json | 2 +- schema/methods_directory/qm/wf/pw.json | 2 +- schema/methods_directory/qm/wf/smearing.json | 2 +- schema/methods_directory/qm/wf/tetrahedron.json | 2 +- 68 files changed, 68 insertions(+), 68 deletions(-) diff --git a/schema/methods_category/category_diff.json b/schema/methods_category/category_diff.json index 29a4ecf6c..3a69169da 100644 --- a/schema/methods_category/category_diff.json +++ b/schema/methods_category/category_diff.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/mathematical/category-diff", + "schemaId": "methods-category/category-diff", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Numerical differentiation category schema", "allOf": [ diff --git a/schema/methods_category/category_discr.json b/schema/methods_category/category_discr.json index df91f3f04..533e6f70f 100644 --- a/schema/methods_category/category_discr.json +++ b/schema/methods_category/category_discr.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/mathematical/category-discr", + "schemaId": "methods-category/category-discr", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Discretization category schema", "allOf": [ diff --git a/schema/methods_category/category_fapprx.json b/schema/methods_category/category_fapprx.json index 91fbc1136..0e6cb0d27 100644 --- a/schema/methods_category/category_fapprx.json +++ b/schema/methods_category/category_fapprx.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/mathematical/category-fapprx", + "schemaId": "methods-category/category-fapprx", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Unstructured meshing category schema", "allOf": [ diff --git a/schema/methods_category/category_intgr.json b/schema/methods_category/category_intgr.json index 807dd7f4c..675f26818 100644 --- a/schema/methods_category/category_intgr.json +++ b/schema/methods_category/category_intgr.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/mathematical/category-intgr", + "schemaId": "methods-category/category-intgr", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Integration category schema", "allOf": [ diff --git a/schema/methods_category/category_linalg.json b/schema/methods_category/category_linalg.json index 09315c0ee..e0ba634f0 100644 --- a/schema/methods_category/category_linalg.json +++ b/schema/methods_category/category_linalg.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/mathematical/category-linalg", + "schemaId": "methods-category/category-linalg", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Linear Algebra category schema", "allOf": [ diff --git a/schema/methods_category/category_opt.json b/schema/methods_category/category_opt.json index 975686a8d..6d289a8b2 100644 --- a/schema/methods_category/category_opt.json +++ b/schema/methods_category/category_opt.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/mathematical/category-opt", + "schemaId": "methods-category/category-opt", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Integration category schema", "allOf": [ diff --git a/schema/methods_category/category_qm.json b/schema/methods_category/category_qm.json index 7cf68e98d..0765cc230 100644 --- a/schema/methods_category/category_qm.json +++ b/schema/methods_category/category_qm.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/physical/category-qm", + "schemaId": "methods-category/category-qm", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Quantum-Mechanical method category schema", "allOf": [ diff --git a/schema/methods_category/category_regression.json b/schema/methods_category/category_regression.json index 3703ca2f7..4aa828318 100644 --- a/schema/methods_category/category_regression.json +++ b/schema/methods_category/category_regression.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/regression", + "schemaId": "methods-category/category-regression", "$schema": "http://json-schema.org/draft-04/schema#", "title": "linear methods schema", "allOf": [ diff --git a/schema/methods_category/diff/category_fd.json b/schema/methods_category/diff/category_fd.json index 0172d4778..ab8ed754d 100644 --- a/schema/methods_category/diff/category_fd.json +++ b/schema/methods_category/diff/category_fd.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/mathematical/diff/category-fd", + "schemaId": "methods-category/diff/category-fd", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Finite difference method category schema", "allOf": [ diff --git a/schema/methods_category/discr/category_mesh.json b/schema/methods_category/discr/category_mesh.json index 04dbfe72c..e891b15b8 100644 --- a/schema/methods_category/discr/category_mesh.json +++ b/schema/methods_category/discr/category_mesh.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/mathematical/discr/category-mesh", + "schemaId": "methods-category/discr/category-mesh", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Meshing method category schema", "allOf": [ diff --git a/schema/methods_category/discr/mesh/category_hybrid.json b/schema/methods_category/discr/mesh/category_hybrid.json index 3cb1558fc..63df41c30 100644 --- a/schema/methods_category/discr/mesh/category_hybrid.json +++ b/schema/methods_category/discr/mesh/category_hybrid.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/mathematical/discr/mesh/category-hybrid", + "schemaId": "methods-category/discr/mesh/category-hybrid", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Hybrid meshing category schema", "allOf": [ diff --git a/schema/methods_category/discr/mesh/category_nstruct.json b/schema/methods_category/discr/mesh/category_nstruct.json index d5aa28a98..f7a292f94 100644 --- a/schema/methods_category/discr/mesh/category_nstruct.json +++ b/schema/methods_category/discr/mesh/category_nstruct.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/mathematical/discr/mesh/category-nstruct", + "schemaId": "methods-category/discr/mesh/category-nstruct", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Unstructured meshing category schema", "allOf": [ diff --git a/schema/methods_category/discr/mesh/category_struct.json b/schema/methods_category/discr/mesh/category_struct.json index 9dd1ab2b8..33c989dd7 100644 --- a/schema/methods_category/discr/mesh/category_struct.json +++ b/schema/methods_category/discr/mesh/category_struct.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/mathematical/discr/mesh/category-struct", + "schemaId": "methods-category/discr/mesh/category-struct", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Structured meshing category schema", "allOf": [ diff --git a/schema/methods_category/discr/mesh/struct/category_cartesian.json b/schema/methods_category/discr/mesh/struct/category_cartesian.json index 9b218c692..abd7c15bb 100644 --- a/schema/methods_category/discr/mesh/struct/category_cartesian.json +++ b/schema/methods_category/discr/mesh/struct/category_cartesian.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/mathematical/discr/mesh/struct/category-cartesian", + "schemaId": "methods-category/discr/mesh/struct/category-cartesian", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Cartesian grid schema", "allOf": [ diff --git a/schema/methods_category/fapprx/category_basisexp.json b/schema/methods_category/fapprx/category_basisexp.json index 74c536df1..a6006e8d4 100644 --- a/schema/methods_category/fapprx/category_basisexp.json +++ b/schema/methods_category/fapprx/category_basisexp.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/mathematical/fapprx/category-basisexp", + "schemaId": "methods-category/fapprx/category-basisexp", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Basis expansion category schema", "allOf": [ diff --git 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b/schema/methods_category/intgr/category_analytic.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/mathematical/intgr/numquad/category-analytic", + "schemaId": "methods-category/intgr/category-analytic", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Gaussian quadrature rules", "allOf": [ diff --git a/schema/methods_category/intgr/category_diffeq.json b/schema/methods_category/intgr/category_diffeq.json index ebe26270f..6dd5ad393 100644 --- a/schema/methods_category/intgr/category_diffeq.json +++ b/schema/methods_category/intgr/category_diffeq.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/mathematical/intgr/category-diffeq", + "schemaId": "methods-category/intgr/category-diffeq", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Methods for the numerical integration of differential equations", "allOf": [ diff --git a/schema/methods_category/intgr/category_numquad.json b/schema/methods_category/intgr/category_numquad.json index 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--- a/schema/methods_category/opt/diff/category_order2.json +++ b/schema/methods_category/opt/diff/category_order2.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/mathematical/opt/diff/category-order2", + "schemaId": "methods-category/opt/diff/category-order2", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Second order algorithms for the optimization of differentiable functions", "allOf": [ diff --git a/schema/methods_category/opt/diff/category_ordern.json b/schema/methods_category/opt/diff/category_ordern.json index 0ae7f726e..6d5643507 100644 --- a/schema/methods_category/opt/diff/category_ordern.json +++ b/schema/methods_category/opt/diff/category_ordern.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/mathematical/opt/diff/category-ordern", + "schemaId": "methods-category/opt/diff/category-ordern", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Mixed order and higher order algorithms for the optimization of differentiable 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functions", "allOf": [ diff --git a/schema/methods_category/qm/wf/ao/category_dunning.json b/schema/methods_category/qm/wf/ao/category_dunning.json index 46859f18d..89213184c 100644 --- a/schema/methods_category/qm/wf/ao/category_dunning.json +++ b/schema/methods_category/qm/wf/ao/category_dunning.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/physical/qm/wf/ao/category-dunning", + "schemaId": "methods-category/qm/wf/ao/category-dunning", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Dunning correlation-consistent basis set category schema", "allOf": [ diff --git a/schema/methods_category/qm/wf/ao/category_other.json b/schema/methods_category/qm/wf/ao/category_other.json index ced7769b9..7414b950d 100644 --- a/schema/methods_category/qm/wf/ao/category_other.json +++ b/schema/methods_category/qm/wf/ao/category_other.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/physical/qm/wf/ao/category-other", + "schemaId": "methods-category/qm/wf/ao/category-other", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Other (neither Pople nor Dunning) basis set category schema", "allOf": [ diff --git a/schema/methods_category/qm/wf/ao/category_pople.json b/schema/methods_category/qm/wf/ao/category_pople.json index 2971e94d5..48615021c 100644 --- a/schema/methods_category/qm/wf/ao/category_pople.json +++ b/schema/methods_category/qm/wf/ao/category_pople.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/physical/qm/wf/ao/category-pople", + "schemaId": "methods-category/qm/wf/ao/category-pople", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Pople basis set category schema", "allOf": [ diff --git a/schema/methods_category/qm/wf/category_ao.json b/schema/methods_category/qm/wf/category_ao.json index c3b94c376..499f9b2ab 100644 --- a/schema/methods_category/qm/wf/category_ao.json +++ b/schema/methods_category/qm/wf/category_ao.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/physical/qm/wf/category-ao", + "schemaId": "methods-category/qm/wf/category-ao", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Approximating the electronic wave function with a atomic orbital basis", "allOf": [ diff --git a/schema/methods_category/qm/wf/category_psp.json b/schema/methods_category/qm/wf/category_psp.json index fc83e3fcd..8d6e369f7 100644 --- a/schema/methods_category/qm/wf/category_psp.json +++ b/schema/methods_category/qm/wf/category_psp.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/physical/qm/wf/category-psp", + "schemaId": "methods-category/qm/wf/category-psp", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Pseudopotential category schema", "allOf": [ diff --git a/schema/methods_category/qm/wf/category_pw.json b/schema/methods_category/qm/wf/category_pw.json index 2d1457cc5..f6ccb7abc 100644 --- a/schema/methods_category/qm/wf/category_pw.json +++ b/schema/methods_category/qm/wf/category_pw.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/physical/qm/wf/category-pw", + "schemaId": "methods-category/qm/wf/category-pw", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Plane wave catgeory schema", "allOf": [ diff --git a/schema/methods_category/qm/wf/category_smearing.json b/schema/methods_category/qm/wf/category_smearing.json index a61ef0ba3..b1151b1a9 100644 --- a/schema/methods_category/qm/wf/category_smearing.json +++ b/schema/methods_category/qm/wf/category_smearing.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/physical/qm/wf/category-smearing", + "schemaId": "methods-category/qm/wf/category-smearing", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Smearing methods category schema", "description": "Approximating Heaviside step function with smooth function", diff --git a/schema/methods_category/qm/wf/category_tetrahedron.json b/schema/methods_category/qm/wf/category_tetrahedron.json index 7311eac58..be9c9a376 100644 --- a/schema/methods_category/qm/wf/category_tetrahedron.json +++ b/schema/methods_category/qm/wf/category_tetrahedron.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/physical/qm/wf/category-tetrahedron", + "schemaId": "methods-category/qm/wf/category-tetrahedron", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Tetrahedron method category schema ", "allOf": [ diff --git a/schema/methods_directory/intgr/analytic/volume.json b/schema/methods_directory/intgr/analytic/volume.json index 2618a42a9..414add397 100644 --- a/schema/methods_directory/intgr/analytic/volume.json +++ b/schema/methods_directory/intgr/analytic/volume.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/mathematical/intgr/numquad/analytic/volume", + "schemaId": "methods-directory/intgr/analytic/volume", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Analytic volume integral schema", "allOf": [ diff --git a/schema/methods_directory/linalg/diag/davidson.json b/schema/methods_directory/linalg/diag/davidson.json index 4c4c91bfc..14c2fe217 100644 --- a/schema/methods_directory/linalg/diag/davidson.json +++ b/schema/methods_directory/linalg/diag/davidson.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/mathematical/linalg/diag/davidson", + "schemaId": "methods-directory/linalg/diag/davidson", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Davidson diagonalization method", "allOf": [ diff --git a/schema/methods_directory/opt/diff/ordern/cg.json b/schema/methods_directory/opt/diff/ordern/cg.json index f65eeca48..719f01253 100644 --- a/schema/methods_directory/opt/diff/ordern/cg.json +++ b/schema/methods_directory/opt/diff/ordern/cg.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/mathematical/opt/diff/ordern/cg", + "schemaId": "methods-directory/opt/diff/ordern/cg", "$schema": "http://json-schema.org/draft-04/schema#", "description": "conjugate gradient method schema", "allOf": [ diff --git a/schema/methods_directory/qm/wf/ao/dunning.json b/schema/methods_directory/qm/wf/ao/dunning.json index 580f91180..923fe3951 100644 --- a/schema/methods_directory/qm/wf/ao/dunning.json +++ b/schema/methods_directory/qm/wf/ao/dunning.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/physical/qm/wf/ao/dunning", + "schemaId": "methods-directory/qm/wf/ao/dunning", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Dunning correlation-consistent basis set unit method", "allOf": [ diff --git a/schema/methods_directory/qm/wf/ao/other.json b/schema/methods_directory/qm/wf/ao/other.json index aea46501f..f899fa8b1 100644 --- a/schema/methods_directory/qm/wf/ao/other.json +++ b/schema/methods_directory/qm/wf/ao/other.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/physical/qm/wf/ao/other", + "schemaId": "methods-directory/qm/wf/ao/other", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Other (neither Pople nor Dunning) basis set unit method", "allOf": [ diff --git a/schema/methods_directory/qm/wf/ao/pople.json b/schema/methods_directory/qm/wf/ao/pople.json index 8d80b589f..d32d04a71 100644 --- a/schema/methods_directory/qm/wf/ao/pople.json +++ b/schema/methods_directory/qm/wf/ao/pople.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/physical/qm/wf/ao/pople", + "schemaId": "methods-directory/qm/wf/ao/pople", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Pople basis set unit method", "allOf": [ diff --git a/schema/methods_directory/qm/wf/psp.json b/schema/methods_directory/qm/wf/psp.json index 0d457cc87..9e9dece7d 100644 --- a/schema/methods_directory/qm/wf/psp.json +++ b/schema/methods_directory/qm/wf/psp.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/physical/qm/wf/psp", + "schemaId": "methods-directory/qm/wf/psp", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Pseudopotential unit method schema", "description": "Core-valence separation by means of pseudopotentials (effective potential)", diff --git a/schema/methods_directory/qm/wf/psp/file.json b/schema/methods_directory/qm/wf/psp/file.json index ba6054ddc..4910ce3da 100644 --- a/schema/methods_directory/qm/wf/psp/file.json +++ b/schema/methods_directory/qm/wf/psp/file.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/physical/qm/wf/psp/file", + "schemaId": "methods-directory/qm/wf/psp/file", "$schema": "http://json-schema.org/draft-04/schema#", "title": "pseudopotential file schema", "properties": { diff --git a/schema/methods_directory/qm/wf/pw.json b/schema/methods_directory/qm/wf/pw.json index fa1115a09..30242661c 100644 --- a/schema/methods_directory/qm/wf/pw.json +++ b/schema/methods_directory/qm/wf/pw.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/physical/qm/wf/pw", + "schemaId": "methods-directory/qm/wf/pw", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Plane wave method unit schema", "description": "Approximating the electronic wave function with a plane wave basis", diff --git a/schema/methods_directory/qm/wf/smearing.json b/schema/methods_directory/qm/wf/smearing.json index 17cc3a6a6..f5e30b20a 100644 --- a/schema/methods_directory/qm/wf/smearing.json +++ b/schema/methods_directory/qm/wf/smearing.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/physical/qm/wf/smearing", + "schemaId": "methods-directory/qm/wf/smearing", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Smearing methods schema for partial occupancies (Brillouin zone integration for metals)", "description": "Approximating Heaviside step function with smooth function", diff --git a/schema/methods_directory/qm/wf/tetrahedron.json b/schema/methods_directory/qm/wf/tetrahedron.json index fc21c8b03..8f69a05c7 100644 --- a/schema/methods_directory/qm/wf/tetrahedron.json +++ b/schema/methods_directory/qm/wf/tetrahedron.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/physical/qm/wf/tetrahedron", + "schemaId": "methods-directory/qm/wf/tetrahedron", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Tetrahedron method (Brillouin zone integration) schema ", "allOf": [ From 6de55362bff6fe24311efa3974d813cf4dd17153 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 3 May 2023 14:24:40 -0700 Subject: [PATCH 076/135] refactor: rename method_units folder --- schema/method.json | 2 +- schema/{method_units => method}/unit_base.json | 0 schema/methods_directory/intgr/analytic/volume.json | 2 +- schema/methods_directory/linalg/diag/davidson.json | 2 +- schema/methods_directory/opt/diff/ordern/cg.json | 2 +- schema/methods_directory/qm/wf/ao/dunning.json | 2 +- schema/methods_directory/qm/wf/ao/other.json | 2 +- schema/methods_directory/qm/wf/ao/pople.json | 2 +- schema/methods_directory/qm/wf/psp.json | 2 +- schema/methods_directory/qm/wf/pw.json | 2 +- schema/methods_directory/qm/wf/smearing.json | 2 +- schema/methods_directory/qm/wf/tetrahedron.json | 2 +- schema/methods_directory/regression.json | 2 +- 13 files changed, 12 insertions(+), 12 deletions(-) rename schema/{method_units => method}/unit_base.json (100%) diff --git a/schema/method.json b/schema/method.json index 2b8e86438..f3cabdd90 100644 --- a/schema/method.json +++ b/schema/method.json @@ -17,7 +17,7 @@ "units": { "type": "array", "items": { - "$ref": "method_units/unit_base.json" + "$ref": "method/unit_base.json" } } }, diff --git a/schema/method_units/unit_base.json b/schema/method/unit_base.json similarity index 100% rename from schema/method_units/unit_base.json rename to schema/method/unit_base.json diff --git a/schema/methods_directory/intgr/analytic/volume.json b/schema/methods_directory/intgr/analytic/volume.json index 414add397..20bd7b80a 100644 --- a/schema/methods_directory/intgr/analytic/volume.json +++ b/schema/methods_directory/intgr/analytic/volume.json @@ -4,7 +4,7 @@ "description": "Analytic volume integral schema", "allOf": [ { - "$ref": "../../../method_units/unit_base.json" + "$ref": "../../../method/unit_base.json" } ], "properties": { diff --git a/schema/methods_directory/linalg/diag/davidson.json b/schema/methods_directory/linalg/diag/davidson.json index 14c2fe217..652d98bbb 100644 --- a/schema/methods_directory/linalg/diag/davidson.json +++ b/schema/methods_directory/linalg/diag/davidson.json @@ -4,7 +4,7 @@ "description": "Davidson diagonalization method", "allOf": [ { - "$ref": "../../../method_units/unit_base.json" + "$ref": "../../../method/unit_base.json" } ], "properties": { diff --git a/schema/methods_directory/opt/diff/ordern/cg.json b/schema/methods_directory/opt/diff/ordern/cg.json index 719f01253..dd52f84ca 100644 --- a/schema/methods_directory/opt/diff/ordern/cg.json +++ b/schema/methods_directory/opt/diff/ordern/cg.json @@ -4,7 +4,7 @@ "description": "conjugate gradient method schema", "allOf": [ { - "$ref": "../../../../method_units/unit_base.json" + "$ref": "../../../../method/unit_base.json" } ], "properties": { diff --git a/schema/methods_directory/qm/wf/ao/dunning.json b/schema/methods_directory/qm/wf/ao/dunning.json index 923fe3951..4a26947a9 100644 --- a/schema/methods_directory/qm/wf/ao/dunning.json +++ b/schema/methods_directory/qm/wf/ao/dunning.json @@ -4,7 +4,7 @@ "description": "Dunning correlation-consistent basis set unit method", "allOf": [ { - "$ref": "../../../../method_units/unit_base.json" + "$ref": "../../../../method/unit_base.json" } ], "properties": { diff --git a/schema/methods_directory/qm/wf/ao/other.json b/schema/methods_directory/qm/wf/ao/other.json index f899fa8b1..a69fb3ac1 100644 --- a/schema/methods_directory/qm/wf/ao/other.json +++ b/schema/methods_directory/qm/wf/ao/other.json @@ -4,7 +4,7 @@ "description": "Other (neither Pople nor Dunning) basis set unit method", "allOf": [ { - "$ref": "../../../../method_units/unit_base.json" + "$ref": "../../../../method/unit_base.json" } ], "properties": { diff --git a/schema/methods_directory/qm/wf/ao/pople.json b/schema/methods_directory/qm/wf/ao/pople.json index d32d04a71..1ea557b21 100644 --- a/schema/methods_directory/qm/wf/ao/pople.json +++ b/schema/methods_directory/qm/wf/ao/pople.json @@ -4,7 +4,7 @@ "description": "Pople basis set unit method", "allOf": [ { - "$ref": "../../../../method_units/unit_base.json" + "$ref": "../../../../method/unit_base.json" } ], "properties": { diff --git a/schema/methods_directory/qm/wf/psp.json b/schema/methods_directory/qm/wf/psp.json index 9e9dece7d..4c558cc9f 100644 --- a/schema/methods_directory/qm/wf/psp.json +++ b/schema/methods_directory/qm/wf/psp.json @@ -5,7 +5,7 @@ "description": "Core-valence separation by means of pseudopotentials (effective potential)", "allOf": [ { - "$ref": "../../../method_units/unit_base.json" + "$ref": "../../../method/unit_base.json" } ], "properties": { diff --git a/schema/methods_directory/qm/wf/pw.json b/schema/methods_directory/qm/wf/pw.json index 30242661c..624af3131 100644 --- a/schema/methods_directory/qm/wf/pw.json +++ b/schema/methods_directory/qm/wf/pw.json @@ -5,7 +5,7 @@ "description": "Approximating the electronic wave function with a plane wave basis", "allOf": [ { - "$ref": "../../../method_units/unit_base.json" + "$ref": "../../../method/unit_base.json" } ], "properties": { diff --git a/schema/methods_directory/qm/wf/smearing.json b/schema/methods_directory/qm/wf/smearing.json index f5e30b20a..e18f2989d 100644 --- a/schema/methods_directory/qm/wf/smearing.json +++ b/schema/methods_directory/qm/wf/smearing.json @@ -5,7 +5,7 @@ "description": "Approximating Heaviside step function with smooth function", "allOf": [ { - "$ref": "../../../method_units/unit_base.json" + "$ref": "../../../method/unit_base.json" } ], "properties": { diff --git a/schema/methods_directory/qm/wf/tetrahedron.json b/schema/methods_directory/qm/wf/tetrahedron.json index 8f69a05c7..5f600036e 100644 --- a/schema/methods_directory/qm/wf/tetrahedron.json +++ b/schema/methods_directory/qm/wf/tetrahedron.json @@ -4,7 +4,7 @@ "description": "Tetrahedron method (Brillouin zone integration) schema ", "allOf": [ { - "$ref": "../../../method_units/unit_base.json" + "$ref": "../../../method/unit_base.json" } ], "properties": { diff --git a/schema/methods_directory/regression.json b/schema/methods_directory/regression.json index db0b2b0c5..5e73dbb48 100644 --- a/schema/methods_directory/regression.json +++ b/schema/methods_directory/regression.json @@ -4,7 +4,7 @@ "title": "linear methods schema", "allOf": [ { - "$ref": "../method_units/unit_base.json" + "$ref": "../method/unit_base.json" } ], "properties": { From 610d9a4343a86fd1d966c9295ab81df16d1a162b Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 3 May 2023 14:25:24 -0700 Subject: [PATCH 077/135] chore: update schema ids --- schema/method/unit_base.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/schema/method/unit_base.json b/schema/method/unit_base.json index 738419011..b388a1505 100644 --- a/schema/method/unit_base.json +++ b/schema/method/unit_base.json @@ -1,5 +1,5 @@ { - "schemaId": "method-units/unit-base", + "schemaId": "method/unit-base", "$schema": "http://json-schema.org/draft-04/schema#", "title": "unit method schema (base)", "allOf": [ From 910cd94b4126432b88a8228cb272d29b7e16ee9a Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Thu, 4 May 2023 19:19:55 -0700 Subject: [PATCH 078/135] chore: rename unit method schema --- schema/method.json | 2 +- schema/method/{unit_base.json => unit_method.json} | 0 schema/methods_directory/intgr/analytic/volume.json | 2 +- schema/methods_directory/linalg/diag/davidson.json | 2 +- schema/methods_directory/opt/diff/ordern/cg.json | 2 +- schema/methods_directory/qm/wf/ao/dunning.json | 2 +- schema/methods_directory/qm/wf/ao/other.json | 2 +- schema/methods_directory/qm/wf/ao/pople.json | 2 +- schema/methods_directory/qm/wf/psp.json | 2 +- schema/methods_directory/qm/wf/pw.json | 2 +- schema/methods_directory/qm/wf/smearing.json | 2 +- schema/methods_directory/qm/wf/tetrahedron.json | 2 +- schema/methods_directory/regression.json | 2 +- 13 files changed, 12 insertions(+), 12 deletions(-) rename schema/method/{unit_base.json => unit_method.json} (100%) diff --git a/schema/method.json b/schema/method.json index f3cabdd90..76fcf285f 100644 --- a/schema/method.json +++ b/schema/method.json @@ -17,7 +17,7 @@ "units": { "type": "array", "items": { - "$ref": "method/unit_base.json" + "$ref": "method/unit_method.json" } } }, diff --git a/schema/method/unit_base.json b/schema/method/unit_method.json similarity index 100% rename from schema/method/unit_base.json rename to schema/method/unit_method.json diff --git a/schema/methods_directory/intgr/analytic/volume.json b/schema/methods_directory/intgr/analytic/volume.json index 20bd7b80a..0d9820892 100644 --- a/schema/methods_directory/intgr/analytic/volume.json +++ b/schema/methods_directory/intgr/analytic/volume.json @@ -4,7 +4,7 @@ "description": "Analytic volume integral schema", "allOf": [ { - "$ref": "../../../method/unit_base.json" + "$ref": "../../../method/unit_method.json" } ], "properties": { diff --git a/schema/methods_directory/linalg/diag/davidson.json b/schema/methods_directory/linalg/diag/davidson.json index 652d98bbb..fee9b6577 100644 --- a/schema/methods_directory/linalg/diag/davidson.json +++ b/schema/methods_directory/linalg/diag/davidson.json @@ -4,7 +4,7 @@ "description": "Davidson diagonalization method", "allOf": [ { - "$ref": "../../../method/unit_base.json" + "$ref": "../../../method/unit_method.json" } ], "properties": { diff --git a/schema/methods_directory/opt/diff/ordern/cg.json b/schema/methods_directory/opt/diff/ordern/cg.json index dd52f84ca..50b806c1a 100644 --- a/schema/methods_directory/opt/diff/ordern/cg.json +++ b/schema/methods_directory/opt/diff/ordern/cg.json @@ -4,7 +4,7 @@ "description": "conjugate gradient method schema", "allOf": [ { - "$ref": "../../../../method/unit_base.json" + "$ref": "../../../../method/unit_method.json" } ], "properties": { diff --git a/schema/methods_directory/qm/wf/ao/dunning.json b/schema/methods_directory/qm/wf/ao/dunning.json index 4a26947a9..44a876946 100644 --- a/schema/methods_directory/qm/wf/ao/dunning.json +++ b/schema/methods_directory/qm/wf/ao/dunning.json @@ -4,7 +4,7 @@ "description": "Dunning correlation-consistent basis set unit method", "allOf": [ { - "$ref": "../../../../method/unit_base.json" + "$ref": "../../../../method/unit_method.json" } ], "properties": { diff --git a/schema/methods_directory/qm/wf/ao/other.json b/schema/methods_directory/qm/wf/ao/other.json index a69fb3ac1..12ad6175b 100644 --- a/schema/methods_directory/qm/wf/ao/other.json +++ b/schema/methods_directory/qm/wf/ao/other.json @@ -4,7 +4,7 @@ "description": "Other (neither Pople nor Dunning) basis set unit method", "allOf": [ { - "$ref": "../../../../method/unit_base.json" + "$ref": "../../../../method/unit_method.json" } ], "properties": { diff --git a/schema/methods_directory/qm/wf/ao/pople.json b/schema/methods_directory/qm/wf/ao/pople.json index 1ea557b21..3b45c8d9a 100644 --- a/schema/methods_directory/qm/wf/ao/pople.json +++ b/schema/methods_directory/qm/wf/ao/pople.json @@ -4,7 +4,7 @@ "description": "Pople basis set unit method", "allOf": [ { - "$ref": "../../../../method/unit_base.json" + "$ref": "../../../../method/unit_method.json" } ], "properties": { diff --git a/schema/methods_directory/qm/wf/psp.json b/schema/methods_directory/qm/wf/psp.json index 4c558cc9f..c86c51886 100644 --- a/schema/methods_directory/qm/wf/psp.json +++ b/schema/methods_directory/qm/wf/psp.json @@ -5,7 +5,7 @@ "description": "Core-valence separation by means of pseudopotentials (effective potential)", "allOf": [ { - "$ref": "../../../method/unit_base.json" + "$ref": "../../../method/unit_method.json" } ], "properties": { diff --git a/schema/methods_directory/qm/wf/pw.json b/schema/methods_directory/qm/wf/pw.json index 624af3131..53ab1b014 100644 --- a/schema/methods_directory/qm/wf/pw.json +++ b/schema/methods_directory/qm/wf/pw.json @@ -5,7 +5,7 @@ "description": "Approximating the electronic wave function with a plane wave basis", "allOf": [ { - "$ref": "../../../method/unit_base.json" + "$ref": "../../../method/unit_method.json" } ], "properties": { diff --git a/schema/methods_directory/qm/wf/smearing.json b/schema/methods_directory/qm/wf/smearing.json index e18f2989d..7fcf062b0 100644 --- a/schema/methods_directory/qm/wf/smearing.json +++ b/schema/methods_directory/qm/wf/smearing.json @@ -5,7 +5,7 @@ "description": "Approximating Heaviside step function with smooth function", "allOf": [ { - "$ref": "../../../method/unit_base.json" + "$ref": "../../../method/unit_method.json" } ], "properties": { diff --git a/schema/methods_directory/qm/wf/tetrahedron.json b/schema/methods_directory/qm/wf/tetrahedron.json index 5f600036e..a6151739e 100644 --- a/schema/methods_directory/qm/wf/tetrahedron.json +++ b/schema/methods_directory/qm/wf/tetrahedron.json @@ -4,7 +4,7 @@ "description": "Tetrahedron method (Brillouin zone integration) schema ", "allOf": [ { - "$ref": "../../../method/unit_base.json" + "$ref": "../../../method/unit_method.json" } ], "properties": { diff --git a/schema/methods_directory/regression.json b/schema/methods_directory/regression.json index 5e73dbb48..068a83120 100644 --- a/schema/methods_directory/regression.json +++ b/schema/methods_directory/regression.json @@ -4,7 +4,7 @@ "title": "linear methods schema", "allOf": [ { - "$ref": "../method/unit_base.json" + "$ref": "../method/unit_method.json" } ], "properties": { From 72aa1e3a9f68186ba7d1922c1913ebf111a42f2a Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Fri, 5 May 2023 09:58:31 -0700 Subject: [PATCH 079/135] chore: order unit methods by topic --- .../{opt/diff/ordern => mathematical}/cg.json | 0 .../{ => mathematical}/regression.json | 0 .../{qm/wf => physical}/ao/dunning.json | 0 .../{qm/wf => physical}/psp.json | 0 .../{qm/wf => physical}/pw.json | 0 .../{qm/wf => physical}/smearing.json | 0 .../{qm/wf => physical}/tetrahedron.json | 0 package-lock.json | 8761 ++++++++++++++++- .../intgr/analytic/volume.json | 15 - .../{opt/diff/ordern => mathematical}/cg.json | 4 +- .../diag => mathematical}/davidson.json | 4 +- .../{ => mathematical}/regression.json | 4 +- .../{ => mathematical}/regression/data.json | 0 .../regression/dataset.json | 0 .../kernel_ridge/data_per_property.json | 22 +- .../regression/linear/data_per_property.json | 22 + .../regression/per_feature_item.json | 22 + .../mathematical/regression/precision.json | 14 + .../regression/precision_per_property.json | 23 + .../{qm/wf => physical}/ao/dunning.json | 4 +- .../{qm/wf => physical}/ao/enum_options.json | 0 .../{qm/wf => physical}/ao/enum_options.yml | 6 +- .../{qm/wf => physical}/ao/other.json | 4 +- .../{qm/wf => physical}/ao/pople.json | 4 +- .../{qm/wf => physical}/psp.json | 4 +- .../{qm/wf => physical}/psp/file.json | 4 +- .../{qm/wf => physical}/pw.json | 4 +- .../{qm/wf => physical}/smearing.json | 4 +- .../{qm/wf => physical}/tetrahedron.json | 4 +- .../regression/linear/data_per_property.json | 45 - .../regression/precision.json | 35 - 31 files changed, 8569 insertions(+), 440 deletions(-) rename example/methods_directory/{opt/diff/ordern => mathematical}/cg.json (100%) rename example/methods_directory/{ => mathematical}/regression.json (100%) rename example/methods_directory/{qm/wf => physical}/ao/dunning.json (100%) rename example/methods_directory/{qm/wf => physical}/psp.json (100%) rename example/methods_directory/{qm/wf => physical}/pw.json (100%) rename example/methods_directory/{qm/wf => physical}/smearing.json (100%) rename example/methods_directory/{qm/wf => physical}/tetrahedron.json (100%) delete mode 100644 schema/methods_directory/intgr/analytic/volume.json rename schema/methods_directory/{opt/diff/ordern => mathematical}/cg.json (65%) rename schema/methods_directory/{linalg/diag => mathematical}/davidson.json (66%) rename schema/methods_directory/{ => mathematical}/regression.json (79%) rename schema/methods_directory/{ => mathematical}/regression/data.json (100%) rename schema/methods_directory/{ => mathematical}/regression/dataset.json (100%) rename schema/methods_directory/{ => mathematical}/regression/kernel_ridge/data_per_property.json (56%) create mode 100644 schema/methods_directory/mathematical/regression/linear/data_per_property.json create mode 100644 schema/methods_directory/mathematical/regression/per_feature_item.json create mode 100644 schema/methods_directory/mathematical/regression/precision.json create mode 100644 schema/methods_directory/mathematical/regression/precision_per_property.json rename schema/methods_directory/{qm/wf => physical}/ao/dunning.json (81%) rename schema/methods_directory/{qm/wf => physical}/ao/enum_options.json (100%) rename schema/methods_directory/{qm/wf => physical}/ao/enum_options.yml (79%) rename schema/methods_directory/{qm/wf => physical}/ao/other.json (81%) rename schema/methods_directory/{qm/wf => physical}/ao/pople.json (80%) rename schema/methods_directory/{qm/wf => physical}/psp.json (84%) rename schema/methods_directory/{qm/wf => physical}/psp/file.json (90%) rename schema/methods_directory/{qm/wf => physical}/pw.json (72%) rename schema/methods_directory/{qm/wf => physical}/smearing.json (75%) rename schema/methods_directory/{qm/wf => physical}/tetrahedron.json (68%) delete mode 100644 schema/methods_directory/regression/linear/data_per_property.json delete mode 100644 schema/methods_directory/regression/precision.json diff --git a/example/methods_directory/opt/diff/ordern/cg.json b/example/methods_directory/mathematical/cg.json similarity index 100% rename from example/methods_directory/opt/diff/ordern/cg.json rename to example/methods_directory/mathematical/cg.json diff --git a/example/methods_directory/regression.json b/example/methods_directory/mathematical/regression.json similarity index 100% rename from example/methods_directory/regression.json rename to example/methods_directory/mathematical/regression.json diff --git a/example/methods_directory/qm/wf/ao/dunning.json b/example/methods_directory/physical/ao/dunning.json similarity index 100% rename from example/methods_directory/qm/wf/ao/dunning.json rename to example/methods_directory/physical/ao/dunning.json diff --git a/example/methods_directory/qm/wf/psp.json b/example/methods_directory/physical/psp.json similarity index 100% rename from example/methods_directory/qm/wf/psp.json rename to example/methods_directory/physical/psp.json diff --git a/example/methods_directory/qm/wf/pw.json b/example/methods_directory/physical/pw.json similarity index 100% rename from example/methods_directory/qm/wf/pw.json rename to example/methods_directory/physical/pw.json diff --git a/example/methods_directory/qm/wf/smearing.json b/example/methods_directory/physical/smearing.json similarity index 100% rename from example/methods_directory/qm/wf/smearing.json rename to example/methods_directory/physical/smearing.json diff --git a/example/methods_directory/qm/wf/tetrahedron.json b/example/methods_directory/physical/tetrahedron.json similarity index 100% rename from example/methods_directory/qm/wf/tetrahedron.json rename to example/methods_directory/physical/tetrahedron.json diff --git a/package-lock.json b/package-lock.json index ad85c98bd..84e13aa7a 100644 --- a/package-lock.json +++ b/package-lock.json @@ -1,8 +1,7940 @@ { "name": "@exabyte-io/esse.js", "version": "2022.1.9-2", - "lockfileVersion": 1, + "lockfileVersion": 2, "requires": true, + "packages": { + "": { + "name": "@exabyte-io/esse.js", + "version": "2022.1.9-2", + "hasInstallScript": true, + "license": "Apache-2.0", + "dependencies": { + "@babel/cli": "7.16.0", + "@babel/core": "7.16.0", + "@babel/eslint-parser": "7.16.3", + "@babel/preset-env": "7.16.4", + "@babel/register": "7.16.0", + "ajv": "^4.1.7", + "file": "^0.2.2", + 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"^1.0.2", + "has-bigints": "^1.0.2", + "has-symbols": "^1.0.3", "which-boxed-primitive": "^1.0.2" } }, @@ -5286,7 +13438,6 @@ "version": "4.4.1", "resolved": "https://registry.npmjs.org/uri-js/-/uri-js-4.4.1.tgz", "integrity": "sha512-7rKUyy33Q1yc98pQ1DAmLtwX109F7TIfWlW1Ydo8Wl1ii1SeHieeh0HHfPeL2fMXK6z0s8ecKs9frCuLJvndBg==", - "dev": true, "requires": { "punycode": "^2.1.0" } @@ -5300,8 +13451,7 @@ "v8-compile-cache": { "version": "2.3.0", "resolved": "https://registry.npmjs.org/v8-compile-cache/-/v8-compile-cache-2.3.0.tgz", - "integrity": "sha512-l8lCEmLcLYZh4nbunNZvQCJc5pv7+RCwa8q/LdUx8u7lsWvPDKmpodJAJNwkAhJC//dFY48KuIEmjtd4RViDrA==", - "dev": true + "integrity": "sha512-l8lCEmLcLYZh4nbunNZvQCJc5pv7+RCwa8q/LdUx8u7lsWvPDKmpodJAJNwkAhJC//dFY48KuIEmjtd4RViDrA==" }, "valid-url": { "version": "1.0.9", @@ -5312,7 +13462,6 @@ "version": "2.0.2", "resolved": "https://registry.npmjs.org/which/-/which-2.0.2.tgz", "integrity": 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"sha512-Hz/mrNwitNRh/HUAtM/VT/5VH+ygD6DV7mYKZAtHOrbs8U7lvPS6xf7EJKMF0uW1KJCl0H701g3ZGus+muE5vQ==" }, "workerpool": { "version": "6.2.0", @@ -5426,8 +13588,7 @@ "yallist": { "version": "4.0.0", "resolved": "https://registry.npmjs.org/yallist/-/yallist-4.0.0.tgz", - "integrity": "sha512-3wdGidZyq5PB084XLES5TpOSRA3wjXAlIWMhum2kRcv/41Sn2emQ0dycQW4uZXLejwKvg6EsvbdlVL+FYEct7A==", - "dev": true + "integrity": "sha512-3wdGidZyq5PB084XLES5TpOSRA3wjXAlIWMhum2kRcv/41Sn2emQ0dycQW4uZXLejwKvg6EsvbdlVL+FYEct7A==" }, "yaml": { "version": "1.10.2", diff --git a/schema/methods_directory/intgr/analytic/volume.json b/schema/methods_directory/intgr/analytic/volume.json deleted file mode 100644 index 0d9820892..000000000 --- a/schema/methods_directory/intgr/analytic/volume.json +++ /dev/null @@ -1,15 +0,0 @@ -{ - "schemaId": "methods-directory/intgr/analytic/volume", - "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Analytic volume integral schema", - "allOf": [ - { - "$ref": "../../../method/unit_method.json" - } - ], - "properties": { - "categories": { - "$ref": "../../../methods_category/intgr/analytic/category_volume.json" - } - } -} diff --git a/schema/methods_directory/opt/diff/ordern/cg.json b/schema/methods_directory/mathematical/cg.json similarity index 65% rename from schema/methods_directory/opt/diff/ordern/cg.json rename to schema/methods_directory/mathematical/cg.json index 50b806c1a..e82086c78 100644 --- a/schema/methods_directory/opt/diff/ordern/cg.json +++ b/schema/methods_directory/mathematical/cg.json @@ -4,12 +4,12 @@ "description": "conjugate gradient method schema", "allOf": [ { - "$ref": "../../../../method/unit_method.json" + "$ref": "../../method/unit_method.json" } ], "properties": { "categories": { - "$ref": "../../../../methods_category/opt/diff/ordern/category_cg.json" + "$ref": "../../methods_category/opt/diff/ordern/category_cg.json" } } } diff --git a/schema/methods_directory/linalg/diag/davidson.json b/schema/methods_directory/mathematical/davidson.json similarity index 66% rename from schema/methods_directory/linalg/diag/davidson.json rename to schema/methods_directory/mathematical/davidson.json index fee9b6577..5fb6c5b18 100644 --- a/schema/methods_directory/linalg/diag/davidson.json +++ b/schema/methods_directory/mathematical/davidson.json @@ -4,12 +4,12 @@ "description": "Davidson diagonalization method", "allOf": [ { - "$ref": "../../../method/unit_method.json" + "$ref": "../../method/unit_method.json" } ], "properties": { "categories": { - "$ref": "../../../methods_category/linalg/diag/category_davidson.json" + "$ref": "../../methods_category/linalg/diag/category_davidson.json" } } } diff --git a/schema/methods_directory/regression.json b/schema/methods_directory/mathematical/regression.json similarity index 79% rename from schema/methods_directory/regression.json rename to schema/methods_directory/mathematical/regression.json index 068a83120..e292fae4f 100644 --- a/schema/methods_directory/regression.json +++ b/schema/methods_directory/mathematical/regression.json @@ -4,12 +4,12 @@ "title": "linear methods schema", "allOf": [ { - "$ref": "../method/unit_method.json" + "$ref": "../../method/unit_method.json" } ], "properties": { "categories": { - "$ref": "../methods_category/category_regression.json" + "$ref": "../../methods_category/category_regression.json" }, "precision": { "$ref": "regression/precision.json" diff --git a/schema/methods_directory/regression/data.json b/schema/methods_directory/mathematical/regression/data.json similarity index 100% rename from schema/methods_directory/regression/data.json rename to schema/methods_directory/mathematical/regression/data.json diff --git a/schema/methods_directory/regression/dataset.json b/schema/methods_directory/mathematical/regression/dataset.json similarity index 100% rename from schema/methods_directory/regression/dataset.json rename to schema/methods_directory/mathematical/regression/dataset.json diff --git a/schema/methods_directory/regression/kernel_ridge/data_per_property.json b/schema/methods_directory/mathematical/regression/kernel_ridge/data_per_property.json similarity index 56% rename from schema/methods_directory/regression/kernel_ridge/data_per_property.json rename to schema/methods_directory/mathematical/regression/kernel_ridge/data_per_property.json index 2c47ca9db..122cbb0da 100644 --- a/schema/methods_directory/regression/kernel_ridge/data_per_property.json +++ b/schema/methods_directory/mathematical/regression/kernel_ridge/data_per_property.json @@ -15,7 +15,7 @@ "type": "array", "description": "per-feature (property used for training the ML method/model) parameters", "items": { - "$ref": "#/definitions/perFeatureItem" + "$ref": "../per_feature_item.json" } } }, @@ -23,23 +23,5 @@ "xFit", "dualCoefficients", "perFeature" - ], - "definitions": { - "perFeatureItem": { - "type": "object", - "properties": { - "name": { - "description": "feature name", - "type": "string" - }, - "importance": { - "description": "pvalue: https://en.wikipedia.org/wiki/P-value", - "type": "number" - } - }, - "required": [ - "name" - ] - } - } + ] } diff --git a/schema/methods_directory/mathematical/regression/linear/data_per_property.json b/schema/methods_directory/mathematical/regression/linear/data_per_property.json new file mode 100644 index 000000000..46ed05be9 --- /dev/null +++ b/schema/methods_directory/mathematical/regression/linear/data_per_property.json @@ -0,0 +1,22 @@ +{ + "schemaId": "methods-directory/regression/linear/data-per-property", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "linear regression parameters schema", + "properties": { + "intercept": { + "description": "intercept (shift) from the linear or non-linear fit of data points", + "type": "number" + }, + "perFeature": { + "type": "array", + "description": "per-feature (property used for training the ML method/model) parameters", + "items": { + "$ref": "../per_feature_item.json" + } + } + }, + "required": [ + "intercept", + "perFeature" + ] +} diff --git a/schema/methods_directory/mathematical/regression/per_feature_item.json b/schema/methods_directory/mathematical/regression/per_feature_item.json new file mode 100644 index 000000000..dcc02a14c --- /dev/null +++ b/schema/methods_directory/mathematical/regression/per_feature_item.json @@ -0,0 +1,22 @@ +{ + "schemaId": "methods-directory/regression/kernel-ridge/data-per-property", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "per-feature (property used for training the ML method/model) parameters schema", + "properties": { + "coefficient": { + "description": "coefficient in linear regression", + "type": "number" + }, + "name": { + "description": "feature name", + "type": "string" + }, + "importance": { + "description": "pvalue: https://en.wikipedia.org/wiki/P-value", + "type": "number" + } + }, + "required": [ + "name" + ] +} diff --git a/schema/methods_directory/mathematical/regression/precision.json b/schema/methods_directory/mathematical/regression/precision.json new file mode 100644 index 000000000..983baea8a --- /dev/null +++ b/schema/methods_directory/mathematical/regression/precision.json @@ -0,0 +1,14 @@ +{ + "schemaId": "methods-directory/regression/precision", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "regression precision", + "type": "object", + "properties": { + "perProperty": { + "type": "array", + "items": { + "$ref": "precision_per_property.json" + } + } + } +} diff --git a/schema/methods_directory/mathematical/regression/precision_per_property.json b/schema/methods_directory/mathematical/regression/precision_per_property.json new file mode 100644 index 000000000..a8b0f549d --- /dev/null +++ b/schema/methods_directory/mathematical/regression/precision_per_property.json @@ -0,0 +1,23 @@ +{ + "schemaId": "methods-directory/regression/precision", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "regression precision per property schema", + "type": "object", + "properties": { + "name": { + "description": "property name in 'flattened' format", + "type": "string" + }, + "trainingError": { + "description": "training error of the estimator", + "type": "number" + }, + "score": { + "description": "prediction score of the estimator. Eg: r2_score", + "type": "number" + } + }, + "required": [ + "trainingError" + ] +} diff --git a/schema/methods_directory/qm/wf/ao/dunning.json b/schema/methods_directory/physical/ao/dunning.json similarity index 81% rename from schema/methods_directory/qm/wf/ao/dunning.json rename to schema/methods_directory/physical/ao/dunning.json index 44a876946..6263c93c9 100644 --- a/schema/methods_directory/qm/wf/ao/dunning.json +++ b/schema/methods_directory/physical/ao/dunning.json @@ -4,12 +4,12 @@ "description": "Dunning correlation-consistent basis set unit method", "allOf": [ { - "$ref": "../../../../method/unit_method.json" + "$ref": "../../../method/unit_method.json" } ], "properties": { "categories": { - "$ref": "../../../../methods_category/qm/wf/ao/category_dunning.json" + "$ref": "../../../methods_category/qm/wf/ao/category_dunning.json" }, "parameters": { "allOf": [ diff --git a/schema/methods_directory/qm/wf/ao/enum_options.json b/schema/methods_directory/physical/ao/enum_options.json similarity index 100% rename from schema/methods_directory/qm/wf/ao/enum_options.json rename to schema/methods_directory/physical/ao/enum_options.json diff --git a/schema/methods_directory/qm/wf/ao/enum_options.yml b/schema/methods_directory/physical/ao/enum_options.yml similarity index 79% rename from schema/methods_directory/qm/wf/ao/enum_options.yml rename to schema/methods_directory/physical/ao/enum_options.yml index f10203688..bcacda36e 100644 --- a/schema/methods_directory/qm/wf/ao/enum_options.yml +++ b/schema/methods_directory/physical/ao/enum_options.yml @@ -1,15 +1,15 @@ # Pople basis sets -popleAoBasis: !enum +popleAoBasis: - 3-21G - 6-31G - 6-311G # Dunning's correlation-consistent basis sets -dunningAoBasis: !enum +dunningAoBasis: - cc-pvdz - cc-pvtz - cc-pvqz # Other basis sets -otherAoBasis: !enum +otherAoBasis: - sto-3g - sto-4g - sto-6g diff --git a/schema/methods_directory/qm/wf/ao/other.json b/schema/methods_directory/physical/ao/other.json similarity index 81% rename from schema/methods_directory/qm/wf/ao/other.json rename to schema/methods_directory/physical/ao/other.json index 12ad6175b..f0539ec5e 100644 --- a/schema/methods_directory/qm/wf/ao/other.json +++ b/schema/methods_directory/physical/ao/other.json @@ -4,12 +4,12 @@ "description": "Other (neither Pople nor Dunning) basis set unit method", "allOf": [ { - "$ref": "../../../../method/unit_method.json" + "$ref": "../../../method/unit_method.json" } ], "properties": { "categories": { - "$ref": "../../../../methods_category/qm/wf/ao/category_other.json" + "$ref": "../../../methods_category/qm/wf/ao/category_other.json" }, "parameters": { "allOf": [ diff --git a/schema/methods_directory/qm/wf/ao/pople.json b/schema/methods_directory/physical/ao/pople.json similarity index 80% rename from schema/methods_directory/qm/wf/ao/pople.json rename to schema/methods_directory/physical/ao/pople.json index 3b45c8d9a..266a738ca 100644 --- a/schema/methods_directory/qm/wf/ao/pople.json +++ b/schema/methods_directory/physical/ao/pople.json @@ -4,12 +4,12 @@ "description": "Pople basis set unit method", "allOf": [ { - "$ref": "../../../../method/unit_method.json" + "$ref": "../../../method/unit_method.json" } ], "properties": { "categories": { - "$ref": "../../../../methods_category/qm/wf/ao/category_pople.json" + "$ref": "../../../methods_category/qm/wf/ao/category_pople.json" }, "parameters": { "allOf": [ diff --git a/schema/methods_directory/qm/wf/psp.json b/schema/methods_directory/physical/psp.json similarity index 84% rename from schema/methods_directory/qm/wf/psp.json rename to schema/methods_directory/physical/psp.json index c86c51886..795fee4a6 100644 --- a/schema/methods_directory/qm/wf/psp.json +++ b/schema/methods_directory/physical/psp.json @@ -5,12 +5,12 @@ "description": "Core-valence separation by means of pseudopotentials (effective potential)", "allOf": [ { - "$ref": "../../../method/unit_method.json" + "$ref": "../../method/unit_method.json" } ], "properties": { "categories": { - "$ref": "../../../methods_category/qm/wf/category_psp.json" + "$ref": "../../methods_category/qm/wf/category_psp.json" }, "data": { "type": "object", diff --git a/schema/methods_directory/qm/wf/psp/file.json b/schema/methods_directory/physical/psp/file.json similarity index 90% rename from schema/methods_directory/qm/wf/psp/file.json rename to schema/methods_directory/physical/psp/file.json index 4910ce3da..4c8f04415 100644 --- a/schema/methods_directory/qm/wf/psp/file.json +++ b/schema/methods_directory/physical/psp/file.json @@ -14,7 +14,7 @@ "type": { "type": "string", "description": "type of pseudization", - "$ref": "../../../../methods_category/qm/wf/enum_options.json#/pseudoSubtypes" + "$ref": "../../../methods_category/qm/wf/enum_options.json#/pseudoSubtypes" }, "source": { "type": "string", @@ -25,7 +25,7 @@ "description": "explains the version of where this came from" }, "exchangeCorrelation": { - "$ref": "../../../../core/reusable/category_path.json", + "$ref": "../../../core/reusable/category_path.json", "description": "DFT model path, e.g. '/pb/qm/dft/ksdft/gga?functional=pbe'" }, "path": { diff --git a/schema/methods_directory/qm/wf/pw.json b/schema/methods_directory/physical/pw.json similarity index 72% rename from schema/methods_directory/qm/wf/pw.json rename to schema/methods_directory/physical/pw.json index 53ab1b014..1124c614c 100644 --- a/schema/methods_directory/qm/wf/pw.json +++ b/schema/methods_directory/physical/pw.json @@ -5,12 +5,12 @@ "description": "Approximating the electronic wave function with a plane wave basis", "allOf": [ { - "$ref": "../../../method/unit_method.json" + "$ref": "../../method/unit_method.json" } ], "properties": { "categories": { - "$ref": "../../../methods_category/qm/wf/category_pw.json" + "$ref": "../../methods_category/qm/wf/category_pw.json" } } } diff --git a/schema/methods_directory/qm/wf/smearing.json b/schema/methods_directory/physical/smearing.json similarity index 75% rename from schema/methods_directory/qm/wf/smearing.json rename to schema/methods_directory/physical/smearing.json index 7fcf062b0..bece96196 100644 --- a/schema/methods_directory/qm/wf/smearing.json +++ b/schema/methods_directory/physical/smearing.json @@ -5,12 +5,12 @@ "description": "Approximating Heaviside step function with smooth function", "allOf": [ { - "$ref": "../../../method/unit_method.json" + "$ref": "../../method/unit_method.json" } ], "properties": { "categories": { - "$ref": "../../../methods_category/qm/wf/category_smearing.json" + "$ref": "../../methods_category/qm/wf/category_smearing.json" } } } diff --git a/schema/methods_directory/qm/wf/tetrahedron.json b/schema/methods_directory/physical/tetrahedron.json similarity index 68% rename from schema/methods_directory/qm/wf/tetrahedron.json rename to schema/methods_directory/physical/tetrahedron.json index a6151739e..fb4a891e1 100644 --- a/schema/methods_directory/qm/wf/tetrahedron.json +++ b/schema/methods_directory/physical/tetrahedron.json @@ -4,12 +4,12 @@ "description": "Tetrahedron method (Brillouin zone integration) schema ", "allOf": [ { - "$ref": "../../../method/unit_method.json" + "$ref": "../../method/unit_method.json" } ], "properties": { "categories": { - "$ref": "../../../methods_category/qm/wf/category_tetrahedron.json" + "$ref": "../../methods_category/qm/wf/category_tetrahedron.json" } } } diff --git a/schema/methods_directory/regression/linear/data_per_property.json b/schema/methods_directory/regression/linear/data_per_property.json deleted file mode 100644 index 6b6571af4..000000000 --- a/schema/methods_directory/regression/linear/data_per_property.json +++ /dev/null @@ -1,45 +0,0 @@ -{ - "schemaId": "methods-directory/regression/linear/data-per-property", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "linear regression parameters schema", - "properties": { - "intercept": { - "description": "intercept (shift) from the linear or non-linear fit of data points", - "type": "number" - }, - "perFeature": { - "type": "array", - "description": "per-feature (property used for training the ML method/model) parameters", - "items": { - "$ref": "#/definitions/perFeatureItem" - } - } - }, - "required": [ - "intercept", - "perFeature" - ], - "definitions": { - "perFeatureItem": { - "type": "object", - "properties": { - "coefficient": { - "description": "coefficient in linear regression", - "type": "number" - }, - "name": { - "description": "feature name", - "type": "string" - }, - "importance": { - "description": "pvalue: https://en.wikipedia.org/wiki/P-value", - "type": "number" - } - }, - "required": [ - "name", - "coefficient" - ] - } - } -} diff --git a/schema/methods_directory/regression/precision.json b/schema/methods_directory/regression/precision.json deleted file mode 100644 index 30edbc03e..000000000 --- a/schema/methods_directory/regression/precision.json +++ /dev/null @@ -1,35 +0,0 @@ -{ - "schemaId": "methods-directory/regression/precision", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "regression precision", - "type": "object", - "properties": { - "perProperty": { - "type": "array", - "items": { - "$ref": "#/definitions/precisionPerProperty" - } - } - }, - "definitions": { - "precisionPerProperty": { - "properties": { - "name": { - "description": "property name in 'flattened' format", - "type": "string" - }, - "trainingError": { - "description": "training error of the estimator", - "type": "number" - }, - "score": { - "description": "prediction score of the estimator. Eg: r2_score", - "type": "number" - } - }, - "required": [ - "trainingError" - ] - } - } -} From 9cfbc3342e1c22f2117257490a7fb364c570d46b Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Fri, 5 May 2023 10:04:35 -0700 Subject: [PATCH 080/135] chore: order categories by math/phys --- .../{ => mathematical}/category_diff.json | 2 +- .../{ => mathematical}/category_discr.json | 2 +- .../{ => mathematical}/category_fapprx.json | 2 +- .../{ => mathematical}/category_intgr.json | 2 +- .../{ => mathematical}/category_linalg.json | 2 +- .../{ => mathematical}/category_opt.json | 2 +- .../{ => mathematical}/category_regression.json | 2 +- .../{ => mathematical}/diff/category_fd.json | 0 .../{ => mathematical}/discr/category_mesh.json | 0 .../discr/mesh/category_hybrid.json | 0 .../discr/mesh/category_nstruct.json | 0 .../discr/mesh/category_struct.json | 0 .../discr/mesh/struct/category_cartesian.json | 0 .../fapprx/category_basisexp.json | 0 .../{ => mathematical}/fapprx/category_ipol.json | 0 .../fapprx/ipol/category_lin.json | 0 .../fapprx/ipol/category_poly.json | 0 .../fapprx/ipol/category_spline.json | 0 .../intgr/analytic/category_volume.json | 0 .../intgr/category_analytic.json | 0 .../intgr/category_diffeq.json | 0 .../intgr/category_numquad.json | 0 .../intgr/category_transf.json | 0 .../intgr/diffeq/category_order1.json | 0 .../intgr/diffeq/category_order2.json | 0 .../intgr/numquad/category_gauss.json | 0 .../intgr/numquad/category_newcot.json | 0 .../intgr/transf/category_fourier.json | 0 .../linalg/category_dcomp.json | 0 .../{ => mathematical}/linalg/category_diag.json | 0 .../linalg/category_lintra.json | 0 .../{ => mathematical}/linalg/category_matf.json | 0 .../linalg/diag/category_davidson.json | 0 .../{ => mathematical}/opt/category_diff.json | 0 .../{ => mathematical}/opt/category_ndiff.json | 0 .../{ => mathematical}/opt/category_root.json | 0 .../opt/diff/category_bracket.json | 0 .../opt/diff/category_local.json | 0 .../opt/diff/category_order1.json | 0 .../opt/diff/category_order2.json | 0 .../opt/diff/category_ordern.json | 0 .../opt/diff/ordern/category_cg.json | 0 .../opt/ndiff/category_direct.json | 0 .../opt/ndiff/category_pop.json | 0 .../opt/ndiff/category_stoch.json | 0 .../opt/root/category_bracket.json | 0 .../opt/root/category_iter.json | 0 .../{ => physical}/category_qm.json | 2 +- .../{ => physical}/qm/category_wf.json | 0 .../qm/wf/ao/category_dunning.json | 0 .../{ => physical}/qm/wf/ao/category_other.json | 0 .../{ => physical}/qm/wf/ao/category_pople.json | 0 .../{ => physical}/qm/wf/category_ao.json | 0 .../{ => physical}/qm/wf/category_psp.json | 0 .../{ => physical}/qm/wf/category_pw.json | 0 .../{ => physical}/qm/wf/category_smearing.json | 0 .../qm/wf/category_tetrahedron.json | 0 .../{ => physical}/qm/wf/enum_options.json | 0 .../{ => physical}/qm/wf/enum_options.yml | 16 ++++++++-------- schema/methods_directory/mathematical/cg.json | 2 +- .../methods_directory/mathematical/davidson.json | 2 +- .../mathematical/regression.json | 2 +- .../methods_directory/physical/ao/dunning.json | 2 +- schema/methods_directory/physical/ao/other.json | 2 +- schema/methods_directory/physical/ao/pople.json | 2 +- schema/methods_directory/physical/psp.json | 2 +- schema/methods_directory/physical/psp/file.json | 2 +- schema/methods_directory/physical/pw.json | 2 +- schema/methods_directory/physical/smearing.json | 2 +- .../methods_directory/physical/tetrahedron.json | 2 +- 70 files changed, 27 insertions(+), 27 deletions(-) rename schema/methods_category/{ => mathematical}/category_diff.json (88%) rename schema/methods_category/{ => mathematical}/category_discr.json (87%) rename schema/methods_category/{ => mathematical}/category_fapprx.json (88%) rename schema/methods_category/{ => mathematical}/category_intgr.json (87%) rename schema/methods_category/{ => mathematical}/category_linalg.json (87%) rename schema/methods_category/{ => mathematical}/category_opt.json (87%) rename schema/methods_category/{ => mathematical}/category_regression.json (89%) rename schema/methods_category/{ => mathematical}/diff/category_fd.json (100%) rename schema/methods_category/{ => mathematical}/discr/category_mesh.json (100%) rename schema/methods_category/{ => mathematical}/discr/mesh/category_hybrid.json (100%) rename schema/methods_category/{ => mathematical}/discr/mesh/category_nstruct.json (100%) rename schema/methods_category/{ => mathematical}/discr/mesh/category_struct.json (100%) rename schema/methods_category/{ => mathematical}/discr/mesh/struct/category_cartesian.json (100%) rename schema/methods_category/{ => mathematical}/fapprx/category_basisexp.json (100%) rename schema/methods_category/{ => mathematical}/fapprx/category_ipol.json (100%) rename schema/methods_category/{ => mathematical}/fapprx/ipol/category_lin.json (100%) rename schema/methods_category/{ => mathematical}/fapprx/ipol/category_poly.json (100%) rename schema/methods_category/{ => mathematical}/fapprx/ipol/category_spline.json (100%) rename schema/methods_category/{ => mathematical}/intgr/analytic/category_volume.json (100%) rename schema/methods_category/{ => mathematical}/intgr/category_analytic.json (100%) rename schema/methods_category/{ => mathematical}/intgr/category_diffeq.json (100%) rename schema/methods_category/{ => mathematical}/intgr/category_numquad.json (100%) rename schema/methods_category/{ => mathematical}/intgr/category_transf.json (100%) rename schema/methods_category/{ => mathematical}/intgr/diffeq/category_order1.json (100%) rename schema/methods_category/{ => mathematical}/intgr/diffeq/category_order2.json (100%) rename schema/methods_category/{ => mathematical}/intgr/numquad/category_gauss.json (100%) rename schema/methods_category/{ => mathematical}/intgr/numquad/category_newcot.json (100%) rename schema/methods_category/{ => mathematical}/intgr/transf/category_fourier.json (100%) rename schema/methods_category/{ => mathematical}/linalg/category_dcomp.json (100%) rename schema/methods_category/{ => mathematical}/linalg/category_diag.json (100%) rename schema/methods_category/{ => mathematical}/linalg/category_lintra.json (100%) rename schema/methods_category/{ => mathematical}/linalg/category_matf.json (100%) rename schema/methods_category/{ => mathematical}/linalg/diag/category_davidson.json (100%) rename schema/methods_category/{ => mathematical}/opt/category_diff.json (100%) rename schema/methods_category/{ => mathematical}/opt/category_ndiff.json (100%) rename schema/methods_category/{ => mathematical}/opt/category_root.json (100%) rename schema/methods_category/{ => mathematical}/opt/diff/category_bracket.json (100%) rename schema/methods_category/{ => mathematical}/opt/diff/category_local.json (100%) rename schema/methods_category/{ => mathematical}/opt/diff/category_order1.json (100%) rename schema/methods_category/{ => mathematical}/opt/diff/category_order2.json (100%) rename schema/methods_category/{ => mathematical}/opt/diff/category_ordern.json (100%) rename schema/methods_category/{ => mathematical}/opt/diff/ordern/category_cg.json (100%) rename schema/methods_category/{ => mathematical}/opt/ndiff/category_direct.json (100%) rename schema/methods_category/{ => mathematical}/opt/ndiff/category_pop.json (100%) rename schema/methods_category/{ => mathematical}/opt/ndiff/category_stoch.json (100%) rename schema/methods_category/{ => mathematical}/opt/root/category_bracket.json (100%) rename schema/methods_category/{ => mathematical}/opt/root/category_iter.json (100%) rename schema/methods_category/{ => physical}/category_qm.json (86%) rename schema/methods_category/{ => physical}/qm/category_wf.json (100%) rename schema/methods_category/{ => physical}/qm/wf/ao/category_dunning.json (100%) rename schema/methods_category/{ => physical}/qm/wf/ao/category_other.json (100%) rename schema/methods_category/{ => physical}/qm/wf/ao/category_pople.json (100%) rename schema/methods_category/{ => physical}/qm/wf/category_ao.json (100%) rename schema/methods_category/{ => physical}/qm/wf/category_psp.json (100%) rename schema/methods_category/{ => physical}/qm/wf/category_pw.json (100%) rename schema/methods_category/{ => physical}/qm/wf/category_smearing.json (100%) rename schema/methods_category/{ => physical}/qm/wf/category_tetrahedron.json (100%) rename schema/methods_category/{ => physical}/qm/wf/enum_options.json (100%) rename schema/methods_category/{ => physical}/qm/wf/enum_options.yml (84%) diff --git a/schema/methods_category/category_diff.json b/schema/methods_category/mathematical/category_diff.json similarity index 88% rename from schema/methods_category/category_diff.json rename to schema/methods_category/mathematical/category_diff.json index 3a69169da..77638f187 100644 --- a/schema/methods_category/category_diff.json +++ b/schema/methods_category/mathematical/category_diff.json @@ -4,7 +4,7 @@ "description": "Numerical differentiation category schema", "allOf": [ { - "$ref": "../core/reusable/categories.json" + "$ref": "../../core/reusable/categories.json" } ], "properties": { diff --git a/schema/methods_category/category_discr.json b/schema/methods_category/mathematical/category_discr.json similarity index 87% rename from schema/methods_category/category_discr.json rename to schema/methods_category/mathematical/category_discr.json index 533e6f70f..119375716 100644 --- a/schema/methods_category/category_discr.json +++ b/schema/methods_category/mathematical/category_discr.json @@ -4,7 +4,7 @@ "description": "Discretization category schema", "allOf": [ { - "$ref": "../core/reusable/categories.json" + "$ref": "../../core/reusable/categories.json" } ], "properties": { diff --git a/schema/methods_category/category_fapprx.json b/schema/methods_category/mathematical/category_fapprx.json similarity index 88% rename from schema/methods_category/category_fapprx.json rename to schema/methods_category/mathematical/category_fapprx.json index 0e6cb0d27..559efbfff 100644 --- a/schema/methods_category/category_fapprx.json +++ b/schema/methods_category/mathematical/category_fapprx.json @@ -4,7 +4,7 @@ "description": "Unstructured meshing category schema", "allOf": [ { - "$ref": "../core/reusable/categories.json" + "$ref": "../../core/reusable/categories.json" } ], "properties": { diff --git a/schema/methods_category/category_intgr.json b/schema/methods_category/mathematical/category_intgr.json similarity index 87% rename from schema/methods_category/category_intgr.json rename to schema/methods_category/mathematical/category_intgr.json index 675f26818..3a420fba6 100644 --- a/schema/methods_category/category_intgr.json +++ b/schema/methods_category/mathematical/category_intgr.json @@ -4,7 +4,7 @@ "description": "Integration category schema", "allOf": [ { - "$ref": "../core/reusable/categories.json" + "$ref": "../../core/reusable/categories.json" } ], "properties": { diff --git a/schema/methods_category/category_linalg.json b/schema/methods_category/mathematical/category_linalg.json similarity index 87% rename from schema/methods_category/category_linalg.json rename to schema/methods_category/mathematical/category_linalg.json index e0ba634f0..8244ceca0 100644 --- a/schema/methods_category/category_linalg.json +++ b/schema/methods_category/mathematical/category_linalg.json @@ -4,7 +4,7 @@ "description": "Linear Algebra category schema", "allOf": [ { - "$ref": "../core/reusable/categories.json" + "$ref": "../../core/reusable/categories.json" } ], "properties": { diff --git a/schema/methods_category/category_opt.json b/schema/methods_category/mathematical/category_opt.json similarity index 87% rename from schema/methods_category/category_opt.json rename to schema/methods_category/mathematical/category_opt.json index 6d289a8b2..db1c05a92 100644 --- a/schema/methods_category/category_opt.json +++ b/schema/methods_category/mathematical/category_opt.json @@ -4,7 +4,7 @@ "description": "Integration category schema", "allOf": [ { - "$ref": "../core/reusable/categories.json" + "$ref": "../../core/reusable/categories.json" } ], "properties": { diff --git a/schema/methods_category/category_regression.json b/schema/methods_category/mathematical/category_regression.json similarity index 89% rename from schema/methods_category/category_regression.json rename to schema/methods_category/mathematical/category_regression.json index 4aa828318..8c0d9a728 100644 --- a/schema/methods_category/category_regression.json +++ b/schema/methods_category/mathematical/category_regression.json @@ -4,7 +4,7 @@ "title": "linear methods schema", "allOf": [ { - "$ref": "../core/reusable/categories.json" + "$ref": "../../core/reusable/categories.json" } ], "properties": { diff --git a/schema/methods_category/diff/category_fd.json b/schema/methods_category/mathematical/diff/category_fd.json similarity index 100% rename from schema/methods_category/diff/category_fd.json rename to schema/methods_category/mathematical/diff/category_fd.json diff --git a/schema/methods_category/discr/category_mesh.json b/schema/methods_category/mathematical/discr/category_mesh.json similarity index 100% rename from schema/methods_category/discr/category_mesh.json rename to schema/methods_category/mathematical/discr/category_mesh.json diff --git a/schema/methods_category/discr/mesh/category_hybrid.json b/schema/methods_category/mathematical/discr/mesh/category_hybrid.json similarity index 100% rename from schema/methods_category/discr/mesh/category_hybrid.json rename to schema/methods_category/mathematical/discr/mesh/category_hybrid.json diff --git a/schema/methods_category/discr/mesh/category_nstruct.json b/schema/methods_category/mathematical/discr/mesh/category_nstruct.json similarity index 100% rename from schema/methods_category/discr/mesh/category_nstruct.json rename to schema/methods_category/mathematical/discr/mesh/category_nstruct.json diff --git a/schema/methods_category/discr/mesh/category_struct.json b/schema/methods_category/mathematical/discr/mesh/category_struct.json similarity index 100% rename from schema/methods_category/discr/mesh/category_struct.json rename to schema/methods_category/mathematical/discr/mesh/category_struct.json diff --git a/schema/methods_category/discr/mesh/struct/category_cartesian.json b/schema/methods_category/mathematical/discr/mesh/struct/category_cartesian.json similarity index 100% rename from schema/methods_category/discr/mesh/struct/category_cartesian.json rename to schema/methods_category/mathematical/discr/mesh/struct/category_cartesian.json diff --git a/schema/methods_category/fapprx/category_basisexp.json b/schema/methods_category/mathematical/fapprx/category_basisexp.json similarity index 100% rename from schema/methods_category/fapprx/category_basisexp.json rename to schema/methods_category/mathematical/fapprx/category_basisexp.json diff --git a/schema/methods_category/fapprx/category_ipol.json b/schema/methods_category/mathematical/fapprx/category_ipol.json similarity index 100% rename from schema/methods_category/fapprx/category_ipol.json rename to schema/methods_category/mathematical/fapprx/category_ipol.json diff --git a/schema/methods_category/fapprx/ipol/category_lin.json b/schema/methods_category/mathematical/fapprx/ipol/category_lin.json similarity index 100% rename from schema/methods_category/fapprx/ipol/category_lin.json rename to schema/methods_category/mathematical/fapprx/ipol/category_lin.json diff --git a/schema/methods_category/fapprx/ipol/category_poly.json b/schema/methods_category/mathematical/fapprx/ipol/category_poly.json similarity index 100% rename from schema/methods_category/fapprx/ipol/category_poly.json rename to schema/methods_category/mathematical/fapprx/ipol/category_poly.json diff --git a/schema/methods_category/fapprx/ipol/category_spline.json b/schema/methods_category/mathematical/fapprx/ipol/category_spline.json similarity index 100% rename from schema/methods_category/fapprx/ipol/category_spline.json rename to schema/methods_category/mathematical/fapprx/ipol/category_spline.json diff --git a/schema/methods_category/intgr/analytic/category_volume.json b/schema/methods_category/mathematical/intgr/analytic/category_volume.json similarity index 100% rename from schema/methods_category/intgr/analytic/category_volume.json rename to schema/methods_category/mathematical/intgr/analytic/category_volume.json diff --git a/schema/methods_category/intgr/category_analytic.json b/schema/methods_category/mathematical/intgr/category_analytic.json similarity index 100% rename from schema/methods_category/intgr/category_analytic.json rename to schema/methods_category/mathematical/intgr/category_analytic.json diff --git a/schema/methods_category/intgr/category_diffeq.json b/schema/methods_category/mathematical/intgr/category_diffeq.json similarity index 100% rename from schema/methods_category/intgr/category_diffeq.json rename to schema/methods_category/mathematical/intgr/category_diffeq.json diff --git a/schema/methods_category/intgr/category_numquad.json b/schema/methods_category/mathematical/intgr/category_numquad.json similarity index 100% rename from schema/methods_category/intgr/category_numquad.json rename to schema/methods_category/mathematical/intgr/category_numquad.json diff --git a/schema/methods_category/intgr/category_transf.json b/schema/methods_category/mathematical/intgr/category_transf.json similarity index 100% rename from schema/methods_category/intgr/category_transf.json rename to schema/methods_category/mathematical/intgr/category_transf.json diff --git a/schema/methods_category/intgr/diffeq/category_order1.json b/schema/methods_category/mathematical/intgr/diffeq/category_order1.json similarity index 100% rename from schema/methods_category/intgr/diffeq/category_order1.json rename to schema/methods_category/mathematical/intgr/diffeq/category_order1.json diff --git a/schema/methods_category/intgr/diffeq/category_order2.json b/schema/methods_category/mathematical/intgr/diffeq/category_order2.json similarity index 100% rename from schema/methods_category/intgr/diffeq/category_order2.json rename to schema/methods_category/mathematical/intgr/diffeq/category_order2.json diff --git a/schema/methods_category/intgr/numquad/category_gauss.json b/schema/methods_category/mathematical/intgr/numquad/category_gauss.json similarity index 100% rename from schema/methods_category/intgr/numquad/category_gauss.json rename to schema/methods_category/mathematical/intgr/numquad/category_gauss.json diff --git a/schema/methods_category/intgr/numquad/category_newcot.json b/schema/methods_category/mathematical/intgr/numquad/category_newcot.json similarity index 100% rename from schema/methods_category/intgr/numquad/category_newcot.json rename to schema/methods_category/mathematical/intgr/numquad/category_newcot.json diff --git a/schema/methods_category/intgr/transf/category_fourier.json b/schema/methods_category/mathematical/intgr/transf/category_fourier.json similarity index 100% rename from schema/methods_category/intgr/transf/category_fourier.json rename to schema/methods_category/mathematical/intgr/transf/category_fourier.json diff --git a/schema/methods_category/linalg/category_dcomp.json b/schema/methods_category/mathematical/linalg/category_dcomp.json similarity index 100% rename from schema/methods_category/linalg/category_dcomp.json rename to schema/methods_category/mathematical/linalg/category_dcomp.json diff --git a/schema/methods_category/linalg/category_diag.json b/schema/methods_category/mathematical/linalg/category_diag.json similarity index 100% rename from schema/methods_category/linalg/category_diag.json rename to schema/methods_category/mathematical/linalg/category_diag.json diff --git a/schema/methods_category/linalg/category_lintra.json b/schema/methods_category/mathematical/linalg/category_lintra.json similarity index 100% rename from schema/methods_category/linalg/category_lintra.json rename to schema/methods_category/mathematical/linalg/category_lintra.json diff --git a/schema/methods_category/linalg/category_matf.json b/schema/methods_category/mathematical/linalg/category_matf.json similarity index 100% rename from schema/methods_category/linalg/category_matf.json rename to schema/methods_category/mathematical/linalg/category_matf.json diff --git a/schema/methods_category/linalg/diag/category_davidson.json b/schema/methods_category/mathematical/linalg/diag/category_davidson.json similarity index 100% rename from schema/methods_category/linalg/diag/category_davidson.json rename to schema/methods_category/mathematical/linalg/diag/category_davidson.json diff --git a/schema/methods_category/opt/category_diff.json b/schema/methods_category/mathematical/opt/category_diff.json similarity index 100% rename from schema/methods_category/opt/category_diff.json rename to schema/methods_category/mathematical/opt/category_diff.json diff --git a/schema/methods_category/opt/category_ndiff.json b/schema/methods_category/mathematical/opt/category_ndiff.json similarity index 100% rename from schema/methods_category/opt/category_ndiff.json rename to schema/methods_category/mathematical/opt/category_ndiff.json diff --git a/schema/methods_category/opt/category_root.json b/schema/methods_category/mathematical/opt/category_root.json similarity index 100% rename from schema/methods_category/opt/category_root.json rename to schema/methods_category/mathematical/opt/category_root.json diff --git a/schema/methods_category/opt/diff/category_bracket.json b/schema/methods_category/mathematical/opt/diff/category_bracket.json similarity index 100% rename from schema/methods_category/opt/diff/category_bracket.json rename to schema/methods_category/mathematical/opt/diff/category_bracket.json diff --git a/schema/methods_category/opt/diff/category_local.json b/schema/methods_category/mathematical/opt/diff/category_local.json similarity index 100% rename from schema/methods_category/opt/diff/category_local.json rename to schema/methods_category/mathematical/opt/diff/category_local.json diff --git a/schema/methods_category/opt/diff/category_order1.json b/schema/methods_category/mathematical/opt/diff/category_order1.json similarity index 100% rename from schema/methods_category/opt/diff/category_order1.json rename to schema/methods_category/mathematical/opt/diff/category_order1.json diff --git a/schema/methods_category/opt/diff/category_order2.json b/schema/methods_category/mathematical/opt/diff/category_order2.json similarity index 100% rename from schema/methods_category/opt/diff/category_order2.json rename to schema/methods_category/mathematical/opt/diff/category_order2.json diff --git a/schema/methods_category/opt/diff/category_ordern.json b/schema/methods_category/mathematical/opt/diff/category_ordern.json similarity index 100% rename from schema/methods_category/opt/diff/category_ordern.json rename to schema/methods_category/mathematical/opt/diff/category_ordern.json diff --git a/schema/methods_category/opt/diff/ordern/category_cg.json b/schema/methods_category/mathematical/opt/diff/ordern/category_cg.json similarity index 100% rename from schema/methods_category/opt/diff/ordern/category_cg.json rename to schema/methods_category/mathematical/opt/diff/ordern/category_cg.json diff --git a/schema/methods_category/opt/ndiff/category_direct.json b/schema/methods_category/mathematical/opt/ndiff/category_direct.json similarity index 100% rename from schema/methods_category/opt/ndiff/category_direct.json rename to schema/methods_category/mathematical/opt/ndiff/category_direct.json diff --git a/schema/methods_category/opt/ndiff/category_pop.json b/schema/methods_category/mathematical/opt/ndiff/category_pop.json similarity index 100% rename from schema/methods_category/opt/ndiff/category_pop.json rename to schema/methods_category/mathematical/opt/ndiff/category_pop.json diff --git a/schema/methods_category/opt/ndiff/category_stoch.json b/schema/methods_category/mathematical/opt/ndiff/category_stoch.json similarity index 100% rename from schema/methods_category/opt/ndiff/category_stoch.json rename to schema/methods_category/mathematical/opt/ndiff/category_stoch.json diff --git a/schema/methods_category/opt/root/category_bracket.json b/schema/methods_category/mathematical/opt/root/category_bracket.json similarity index 100% rename from schema/methods_category/opt/root/category_bracket.json rename to schema/methods_category/mathematical/opt/root/category_bracket.json diff --git a/schema/methods_category/opt/root/category_iter.json b/schema/methods_category/mathematical/opt/root/category_iter.json similarity index 100% rename from schema/methods_category/opt/root/category_iter.json rename to schema/methods_category/mathematical/opt/root/category_iter.json diff --git a/schema/methods_category/category_qm.json b/schema/methods_category/physical/category_qm.json similarity index 86% rename from schema/methods_category/category_qm.json rename to schema/methods_category/physical/category_qm.json index 0765cc230..0d9d49367 100644 --- a/schema/methods_category/category_qm.json +++ b/schema/methods_category/physical/category_qm.json @@ -4,7 +4,7 @@ "description": "Quantum-Mechanical method category schema", "allOf": [ { - "$ref": "../core/reusable/categories.json" + "$ref": "../../core/reusable/categories.json" } ], "properties": { diff --git a/schema/methods_category/qm/category_wf.json b/schema/methods_category/physical/qm/category_wf.json similarity index 100% rename from schema/methods_category/qm/category_wf.json rename to schema/methods_category/physical/qm/category_wf.json diff --git a/schema/methods_category/qm/wf/ao/category_dunning.json b/schema/methods_category/physical/qm/wf/ao/category_dunning.json similarity index 100% rename from schema/methods_category/qm/wf/ao/category_dunning.json rename to schema/methods_category/physical/qm/wf/ao/category_dunning.json diff --git a/schema/methods_category/qm/wf/ao/category_other.json b/schema/methods_category/physical/qm/wf/ao/category_other.json similarity index 100% rename from schema/methods_category/qm/wf/ao/category_other.json rename to schema/methods_category/physical/qm/wf/ao/category_other.json diff --git a/schema/methods_category/qm/wf/ao/category_pople.json b/schema/methods_category/physical/qm/wf/ao/category_pople.json similarity index 100% rename from schema/methods_category/qm/wf/ao/category_pople.json rename to schema/methods_category/physical/qm/wf/ao/category_pople.json diff --git a/schema/methods_category/qm/wf/category_ao.json b/schema/methods_category/physical/qm/wf/category_ao.json similarity index 100% rename from schema/methods_category/qm/wf/category_ao.json rename to schema/methods_category/physical/qm/wf/category_ao.json diff --git a/schema/methods_category/qm/wf/category_psp.json b/schema/methods_category/physical/qm/wf/category_psp.json similarity index 100% rename from schema/methods_category/qm/wf/category_psp.json rename to schema/methods_category/physical/qm/wf/category_psp.json diff --git a/schema/methods_category/qm/wf/category_pw.json b/schema/methods_category/physical/qm/wf/category_pw.json similarity index 100% rename from schema/methods_category/qm/wf/category_pw.json rename to schema/methods_category/physical/qm/wf/category_pw.json diff --git a/schema/methods_category/qm/wf/category_smearing.json b/schema/methods_category/physical/qm/wf/category_smearing.json similarity index 100% rename from schema/methods_category/qm/wf/category_smearing.json rename to schema/methods_category/physical/qm/wf/category_smearing.json diff --git a/schema/methods_category/qm/wf/category_tetrahedron.json b/schema/methods_category/physical/qm/wf/category_tetrahedron.json similarity index 100% rename from schema/methods_category/qm/wf/category_tetrahedron.json rename to schema/methods_category/physical/qm/wf/category_tetrahedron.json diff --git a/schema/methods_category/qm/wf/enum_options.json b/schema/methods_category/physical/qm/wf/enum_options.json similarity index 100% rename from schema/methods_category/qm/wf/enum_options.json rename to schema/methods_category/physical/qm/wf/enum_options.json diff --git a/schema/methods_category/qm/wf/enum_options.yml b/schema/methods_category/physical/qm/wf/enum_options.yml similarity index 84% rename from schema/methods_category/qm/wf/enum_options.yml rename to schema/methods_category/physical/qm/wf/enum_options.yml index e88fd76c4..d22244eb0 100644 --- a/schema/methods_category/qm/wf/enum_options.yml +++ b/schema/methods_category/physical/qm/wf/enum_options.yml @@ -1,37 +1,37 @@ # Wave function types -planewave: !enum +planewave: - pw # plane waves -atomicOrbital: !enum +atomicOrbital: - ao # atomic orbital basis -wavelet: !enum +wavelet: - wvl # wavelet series # # Wave function approximations -pseudization: !enum +pseudization: - psp # Pseudopotential Approximation # # Pseudopotential -pseudoSubtypes: !enum +pseudoSubtypes: - us # ultra-soft - nc # norm-conserving - paw # projector augmented wave - coulomb # Coulomb potential # # Occupation number smearing -smearingSubtypes: !enum +smearingSubtypes: - gaussian - marzari-vanderbilt # Marzari-Vanderbilt smearing, doi:10.1103/PhysRevLett.82.3296 - methfessel-paxton # Methfessel-Paxton smearing, doi:10.1103/PhysRevB.40.3616 - fermi-dirac # uses Fermi-Dirac distribution instead of Heaviside step function # # Tetrahedron methods -tetrahedronSubtypes: !enum +tetrahedronSubtypes: - linear # original linear tetrahedron method - optimized # Optimized tetrahedron method by Kawamura, doi:10.1103/PhysRevB.89.094515 - bloechl # Tetrahedron method with Bloechl correction, doi:10.1103/PhysRevB.49.16223 # # Atomic Orbital basis types -aoTypes: !enum +aoTypes: - pople - dunning - other diff --git a/schema/methods_directory/mathematical/cg.json b/schema/methods_directory/mathematical/cg.json index e82086c78..38cf89b34 100644 --- a/schema/methods_directory/mathematical/cg.json +++ b/schema/methods_directory/mathematical/cg.json @@ -9,7 +9,7 @@ ], "properties": { "categories": { - "$ref": "../../methods_category/opt/diff/ordern/category_cg.json" + "$ref": "../../methods_category/mathematical/opt/diff/ordern/category_cg.json" } } } diff --git a/schema/methods_directory/mathematical/davidson.json b/schema/methods_directory/mathematical/davidson.json index 5fb6c5b18..8b4dce6f2 100644 --- a/schema/methods_directory/mathematical/davidson.json +++ b/schema/methods_directory/mathematical/davidson.json @@ -9,7 +9,7 @@ ], "properties": { "categories": { - "$ref": "../../methods_category/linalg/diag/category_davidson.json" + "$ref": "../../methods_category/mathematical/linalg/diag/category_davidson.json" } } } diff --git a/schema/methods_directory/mathematical/regression.json b/schema/methods_directory/mathematical/regression.json index e292fae4f..8a6e03f04 100644 --- a/schema/methods_directory/mathematical/regression.json +++ b/schema/methods_directory/mathematical/regression.json @@ -9,7 +9,7 @@ ], "properties": { "categories": { - "$ref": "../../methods_category/category_regression.json" + "$ref": "../../methods_category/mathematical/category_regression.json" }, "precision": { "$ref": "regression/precision.json" diff --git a/schema/methods_directory/physical/ao/dunning.json b/schema/methods_directory/physical/ao/dunning.json index 6263c93c9..300dd0b2f 100644 --- a/schema/methods_directory/physical/ao/dunning.json +++ b/schema/methods_directory/physical/ao/dunning.json @@ -9,7 +9,7 @@ ], "properties": { "categories": { - "$ref": "../../../methods_category/qm/wf/ao/category_dunning.json" + "$ref": "../../../methods_category/physical/qm/wf/ao/category_dunning.json" }, "parameters": { "allOf": [ diff --git a/schema/methods_directory/physical/ao/other.json b/schema/methods_directory/physical/ao/other.json index f0539ec5e..7429f79db 100644 --- a/schema/methods_directory/physical/ao/other.json +++ b/schema/methods_directory/physical/ao/other.json @@ -9,7 +9,7 @@ ], "properties": { "categories": { - "$ref": "../../../methods_category/qm/wf/ao/category_other.json" + "$ref": "../../../methods_category/physical/qm/wf/ao/category_other.json" }, "parameters": { "allOf": [ diff --git a/schema/methods_directory/physical/ao/pople.json b/schema/methods_directory/physical/ao/pople.json index 266a738ca..0fce79103 100644 --- a/schema/methods_directory/physical/ao/pople.json +++ b/schema/methods_directory/physical/ao/pople.json @@ -9,7 +9,7 @@ ], "properties": { "categories": { - "$ref": "../../../methods_category/qm/wf/ao/category_pople.json" + "$ref": "../../../methods_category/physical/qm/wf/ao/category_pople.json" }, "parameters": { "allOf": [ diff --git a/schema/methods_directory/physical/psp.json b/schema/methods_directory/physical/psp.json index 795fee4a6..a19d7e6c9 100644 --- a/schema/methods_directory/physical/psp.json +++ b/schema/methods_directory/physical/psp.json @@ -10,7 +10,7 @@ ], "properties": { "categories": { - "$ref": "../../methods_category/qm/wf/category_psp.json" + "$ref": "../../methods_category/physical/qm/wf/category_psp.json" }, "data": { "type": "object", diff --git a/schema/methods_directory/physical/psp/file.json b/schema/methods_directory/physical/psp/file.json index 4c8f04415..b6394a4e4 100644 --- a/schema/methods_directory/physical/psp/file.json +++ b/schema/methods_directory/physical/psp/file.json @@ -14,7 +14,7 @@ "type": { "type": "string", "description": "type of pseudization", - "$ref": "../../../methods_category/qm/wf/enum_options.json#/pseudoSubtypes" + "$ref": "../../../methods_category/physical/qm/wf/enum_options.json#/pseudoSubtypes" }, "source": { "type": "string", diff --git a/schema/methods_directory/physical/pw.json b/schema/methods_directory/physical/pw.json index 1124c614c..fd7b7e591 100644 --- a/schema/methods_directory/physical/pw.json +++ b/schema/methods_directory/physical/pw.json @@ -10,7 +10,7 @@ ], "properties": { "categories": { - "$ref": "../../methods_category/qm/wf/category_pw.json" + "$ref": "../../methods_category/physical/qm/wf/category_pw.json" } } } diff --git a/schema/methods_directory/physical/smearing.json b/schema/methods_directory/physical/smearing.json index bece96196..bc0163d72 100644 --- a/schema/methods_directory/physical/smearing.json +++ b/schema/methods_directory/physical/smearing.json @@ -10,7 +10,7 @@ ], "properties": { "categories": { - "$ref": "../../methods_category/qm/wf/category_smearing.json" + "$ref": "../../methods_category/physical/qm/wf/category_smearing.json" } } } diff --git a/schema/methods_directory/physical/tetrahedron.json b/schema/methods_directory/physical/tetrahedron.json index fb4a891e1..8281dbc57 100644 --- a/schema/methods_directory/physical/tetrahedron.json +++ b/schema/methods_directory/physical/tetrahedron.json @@ -9,7 +9,7 @@ ], "properties": { "categories": { - "$ref": "../../methods_category/qm/wf/category_tetrahedron.json" + "$ref": "../../methods_category/physical/qm/wf/category_tetrahedron.json" } } } From 062a6490e63d8a159115af3aabfed256dcd28aeb Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Fri, 5 May 2023 10:21:01 -0700 Subject: [PATCH 081/135] chore: rename method category files --- .../mathematical/{category_diff.json => diff.json} | 0 .../mathematical/diff/{category_fd.json => fd.json} | 2 +- .../mathematical/{category_discr.json => discr.json} | 0 .../mathematical/discr/{category_mesh.json => mesh.json} | 2 +- .../discr/mesh/{category_hybrid.json => hybrid.json} | 2 +- .../discr/mesh/{category_nstruct.json => nstruct.json} | 2 +- .../discr/mesh/{category_struct.json => struct.json} | 2 +- .../mesh/struct/{category_cartesian.json => cartesian.json} | 2 +- .../mathematical/{category_fapprx.json => fapprx.json} | 0 .../fapprx/{category_basisexp.json => basisexp.json} | 2 +- .../mathematical/fapprx/{category_ipol.json => ipol.json} | 2 +- .../mathematical/fapprx/ipol/{category_lin.json => lin.json} | 2 +- .../fapprx/ipol/{category_poly.json => poly.json} | 2 +- .../fapprx/ipol/{category_spline.json => spline.json} | 2 +- .../mathematical/{category_intgr.json => intgr.json} | 0 .../intgr/{category_analytic.json => analytic.json} | 2 +- .../intgr/analytic/{category_volume.json => volume.json} | 2 +- .../mathematical/intgr/{category_diffeq.json => diffeq.json} | 2 +- .../intgr/diffeq/{category_order1.json => order1.json} | 2 +- .../intgr/diffeq/{category_order2.json => order2.json} | 2 +- .../intgr/{category_numquad.json => numquad.json} | 2 +- .../intgr/numquad/{category_gauss.json => gauss.json} | 2 +- .../intgr/numquad/{category_newcot.json => newcot.json} | 2 +- .../mathematical/intgr/{category_transf.json => transf.json} | 2 +- .../intgr/transf/{category_fourier.json => fourier.json} | 2 +- .../mathematical/{category_linalg.json => linalg.json} | 0 .../mathematical/linalg/{category_dcomp.json => dcomp.json} | 2 +- .../mathematical/linalg/{category_diag.json => diag.json} | 2 +- .../linalg/diag/{category_davidson.json => davidson.json} | 2 +- .../mathematical/linalg/{category_lintra.json => lintra.json} | 2 +- .../mathematical/linalg/{category_matf.json => matf.json} | 2 +- .../mathematical/{category_opt.json => opt.json} | 0 .../mathematical/opt/{category_diff.json => diff.json} | 2 +- .../opt/diff/{category_bracket.json => bracket.json} | 2 +- .../mathematical/opt/diff/{category_local.json => local.json} | 2 +- .../opt/diff/{category_order1.json => order1.json} | 2 +- .../opt/diff/{category_order2.json => order2.json} | 2 +- .../opt/diff/{category_ordern.json => ordern.json} | 2 +- .../opt/diff/ordern/{category_cg.json => cg.json} | 2 +- .../mathematical/opt/{category_ndiff.json => ndiff.json} | 2 +- .../opt/ndiff/{category_direct.json => direct.json} | 2 +- .../mathematical/opt/ndiff/{category_pop.json => pop.json} | 2 +- .../opt/ndiff/{category_stoch.json => stoch.json} | 2 +- .../mathematical/opt/{category_root.json => root.json} | 2 +- .../opt/root/{category_bracket.json => bracket.json} | 2 +- .../mathematical/opt/root/{category_iter.json => iter.json} | 2 +- .../{category_regression.json => regression.json} | 0 .../methods_category/physical/{category_qm.json => qm.json} | 0 .../physical/qm/{category_wf.json => wf.json} | 2 +- .../physical/qm/wf/{category_ao.json => ao.json} | 2 +- .../physical/qm/wf/ao/{category_dunning.json => dunning.json} | 2 +- .../physical/qm/wf/ao/{category_other.json => other.json} | 2 +- .../physical/qm/wf/ao/{category_pople.json => pople.json} | 2 +- .../physical/qm/wf/{category_psp.json => psp.json} | 2 +- .../physical/qm/wf/{category_pw.json => pw.json} | 2 +- .../physical/qm/wf/{category_smearing.json => smearing.json} | 2 +- .../qm/wf/{category_tetrahedron.json => tetrahedron.json} | 4 ++-- schema/methods_directory/mathematical/cg.json | 2 +- schema/methods_directory/mathematical/davidson.json | 2 +- schema/methods_directory/mathematical/regression.json | 2 +- schema/methods_directory/physical/ao/dunning.json | 2 +- schema/methods_directory/physical/ao/other.json | 2 +- schema/methods_directory/physical/ao/pople.json | 2 +- schema/methods_directory/physical/psp.json | 2 +- schema/methods_directory/physical/pw.json | 2 +- schema/methods_directory/physical/smearing.json | 2 +- schema/methods_directory/physical/tetrahedron.json | 2 +- 67 files changed, 60 insertions(+), 60 deletions(-) rename schema/methods_category/mathematical/{category_diff.json => diff.json} (100%) rename schema/methods_category/mathematical/diff/{category_fd.json => fd.json} (90%) rename schema/methods_category/mathematical/{category_discr.json => discr.json} (100%) rename schema/methods_category/mathematical/discr/{category_mesh.json => mesh.json} (90%) rename schema/methods_category/mathematical/discr/mesh/{category_hybrid.json => hybrid.json} (90%) rename schema/methods_category/mathematical/discr/mesh/{category_nstruct.json => nstruct.json} (90%) rename schema/methods_category/mathematical/discr/mesh/{category_struct.json => struct.json} (90%) rename schema/methods_category/mathematical/discr/mesh/struct/{category_cartesian.json => cartesian.json} (90%) rename schema/methods_category/mathematical/{category_fapprx.json => fapprx.json} (100%) rename schema/methods_category/mathematical/fapprx/{category_basisexp.json => basisexp.json} (90%) rename schema/methods_category/mathematical/fapprx/{category_ipol.json => ipol.json} (90%) rename schema/methods_category/mathematical/fapprx/ipol/{category_lin.json => lin.json} (90%) rename schema/methods_category/mathematical/fapprx/ipol/{category_poly.json => poly.json} (91%) rename schema/methods_category/mathematical/fapprx/ipol/{category_spline.json => spline.json} (90%) rename schema/methods_category/mathematical/{category_intgr.json => intgr.json} (100%) rename schema/methods_category/mathematical/intgr/{category_analytic.json => analytic.json} (90%) rename schema/methods_category/mathematical/intgr/analytic/{category_volume.json => volume.json} (96%) rename schema/methods_category/mathematical/intgr/{category_diffeq.json => diffeq.json} (91%) rename schema/methods_category/mathematical/intgr/diffeq/{category_order1.json => order1.json} (91%) rename schema/methods_category/mathematical/intgr/diffeq/{category_order2.json => order2.json} (91%) rename schema/methods_category/mathematical/intgr/{category_numquad.json => numquad.json} (90%) rename schema/methods_category/mathematical/intgr/numquad/{category_gauss.json => gauss.json} (90%) rename schema/methods_category/mathematical/intgr/numquad/{category_newcot.json => newcot.json} (90%) rename schema/methods_category/mathematical/intgr/{category_transf.json => transf.json} (90%) rename schema/methods_category/mathematical/intgr/transf/{category_fourier.json => fourier.json} (90%) rename schema/methods_category/mathematical/{category_linalg.json => linalg.json} (100%) rename schema/methods_category/mathematical/linalg/{category_dcomp.json => dcomp.json} (89%) rename schema/methods_category/mathematical/linalg/{category_diag.json => diag.json} (90%) rename schema/methods_category/mathematical/linalg/diag/{category_davidson.json => davidson.json} (91%) rename schema/methods_category/mathematical/linalg/{category_lintra.json => lintra.json} (90%) rename schema/methods_category/mathematical/linalg/{category_matf.json => matf.json} (90%) rename schema/methods_category/mathematical/{category_opt.json => opt.json} (100%) rename schema/methods_category/mathematical/opt/{category_diff.json => diff.json} (91%) rename schema/methods_category/mathematical/opt/diff/{category_bracket.json => bracket.json} (91%) rename schema/methods_category/mathematical/opt/diff/{category_local.json => local.json} (91%) rename schema/methods_category/mathematical/opt/diff/{category_order1.json => order1.json} (91%) rename schema/methods_category/mathematical/opt/diff/{category_order2.json => order2.json} (91%) rename schema/methods_category/mathematical/opt/diff/{category_ordern.json => ordern.json} (91%) rename schema/methods_category/mathematical/opt/diff/ordern/{category_cg.json => cg.json} (90%) rename schema/methods_category/mathematical/opt/{category_ndiff.json => ndiff.json} (91%) rename schema/methods_category/mathematical/opt/ndiff/{category_direct.json => direct.json} (91%) rename schema/methods_category/mathematical/opt/ndiff/{category_pop.json => pop.json} (91%) rename schema/methods_category/mathematical/opt/ndiff/{category_stoch.json => stoch.json} (91%) rename schema/methods_category/mathematical/opt/{category_root.json => root.json} (90%) rename schema/methods_category/mathematical/opt/root/{category_bracket.json => bracket.json} (91%) rename schema/methods_category/mathematical/opt/root/{category_iter.json => iter.json} (90%) rename schema/methods_category/mathematical/{category_regression.json => regression.json} (100%) rename schema/methods_category/physical/{category_qm.json => qm.json} (100%) rename schema/methods_category/physical/qm/{category_wf.json => wf.json} (89%) rename schema/methods_category/physical/qm/wf/{category_ao.json => ao.json} (91%) rename schema/methods_category/physical/qm/wf/ao/{category_dunning.json => dunning.json} (89%) rename schema/methods_category/physical/qm/wf/ao/{category_other.json => other.json} (89%) rename schema/methods_category/physical/qm/wf/ao/{category_pople.json => pople.json} (88%) rename schema/methods_category/physical/qm/wf/{category_psp.json => psp.json} (90%) rename schema/methods_category/physical/qm/wf/{category_pw.json => pw.json} (90%) rename schema/methods_category/physical/qm/wf/{category_smearing.json => smearing.json} (93%) rename schema/methods_category/physical/qm/wf/{category_tetrahedron.json => tetrahedron.json} (77%) diff --git a/schema/methods_category/mathematical/category_diff.json b/schema/methods_category/mathematical/diff.json similarity index 100% rename from schema/methods_category/mathematical/category_diff.json rename to schema/methods_category/mathematical/diff.json diff --git a/schema/methods_category/mathematical/diff/category_fd.json b/schema/methods_category/mathematical/diff/fd.json similarity index 90% rename from schema/methods_category/mathematical/diff/category_fd.json rename to schema/methods_category/mathematical/diff/fd.json index ab8ed754d..85769c129 100644 --- a/schema/methods_category/mathematical/diff/category_fd.json +++ b/schema/methods_category/mathematical/diff/fd.json @@ -4,7 +4,7 @@ "description": "Finite difference method category schema", "allOf": [ { - "$ref": "../category_diff.json" + "$ref": "../diff.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/category_discr.json b/schema/methods_category/mathematical/discr.json similarity index 100% rename from schema/methods_category/mathematical/category_discr.json rename to schema/methods_category/mathematical/discr.json diff --git a/schema/methods_category/mathematical/discr/category_mesh.json b/schema/methods_category/mathematical/discr/mesh.json similarity index 90% rename from schema/methods_category/mathematical/discr/category_mesh.json rename to schema/methods_category/mathematical/discr/mesh.json index e891b15b8..cddc34fd7 100644 --- a/schema/methods_category/mathematical/discr/category_mesh.json +++ b/schema/methods_category/mathematical/discr/mesh.json @@ -4,7 +4,7 @@ "description": "Meshing method category schema", "allOf": [ { - "$ref": "../category_discr.json" + "$ref": "../discr.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/discr/mesh/category_hybrid.json b/schema/methods_category/mathematical/discr/mesh/hybrid.json similarity index 90% rename from schema/methods_category/mathematical/discr/mesh/category_hybrid.json rename to schema/methods_category/mathematical/discr/mesh/hybrid.json index 63df41c30..8b254b870 100644 --- a/schema/methods_category/mathematical/discr/mesh/category_hybrid.json +++ b/schema/methods_category/mathematical/discr/mesh/hybrid.json @@ -4,7 +4,7 @@ "description": "Hybrid meshing category schema", "allOf": [ { - "$ref": "../category_mesh.json" + "$ref": "../mesh.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/discr/mesh/category_nstruct.json b/schema/methods_category/mathematical/discr/mesh/nstruct.json similarity index 90% rename from schema/methods_category/mathematical/discr/mesh/category_nstruct.json rename to schema/methods_category/mathematical/discr/mesh/nstruct.json index f7a292f94..140467058 100644 --- a/schema/methods_category/mathematical/discr/mesh/category_nstruct.json +++ b/schema/methods_category/mathematical/discr/mesh/nstruct.json @@ -4,7 +4,7 @@ "description": "Unstructured meshing category schema", "allOf": [ { - "$ref": "../category_mesh.json" + "$ref": "../mesh.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/discr/mesh/category_struct.json b/schema/methods_category/mathematical/discr/mesh/struct.json similarity index 90% rename from schema/methods_category/mathematical/discr/mesh/category_struct.json rename to schema/methods_category/mathematical/discr/mesh/struct.json index 33c989dd7..177db034d 100644 --- a/schema/methods_category/mathematical/discr/mesh/category_struct.json +++ b/schema/methods_category/mathematical/discr/mesh/struct.json @@ -4,7 +4,7 @@ "description": "Structured meshing category schema", "allOf": [ { - "$ref": "../category_mesh.json" + "$ref": "../mesh.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/discr/mesh/struct/category_cartesian.json b/schema/methods_category/mathematical/discr/mesh/struct/cartesian.json similarity index 90% rename from schema/methods_category/mathematical/discr/mesh/struct/category_cartesian.json rename to schema/methods_category/mathematical/discr/mesh/struct/cartesian.json index abd7c15bb..20a01b1c9 100644 --- a/schema/methods_category/mathematical/discr/mesh/struct/category_cartesian.json +++ b/schema/methods_category/mathematical/discr/mesh/struct/cartesian.json @@ -4,7 +4,7 @@ "title": "Cartesian grid schema", "allOf": [ { - "$ref": "../category_struct.json" + "$ref": "../struct.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/category_fapprx.json b/schema/methods_category/mathematical/fapprx.json similarity index 100% rename from schema/methods_category/mathematical/category_fapprx.json rename to schema/methods_category/mathematical/fapprx.json diff --git a/schema/methods_category/mathematical/fapprx/category_basisexp.json b/schema/methods_category/mathematical/fapprx/basisexp.json similarity index 90% rename from schema/methods_category/mathematical/fapprx/category_basisexp.json rename to schema/methods_category/mathematical/fapprx/basisexp.json index a6006e8d4..1d6da178a 100644 --- a/schema/methods_category/mathematical/fapprx/category_basisexp.json +++ b/schema/methods_category/mathematical/fapprx/basisexp.json @@ -4,7 +4,7 @@ "description": "Basis expansion category schema", "allOf": [ { - "$ref": "../category_fapprx.json" + "$ref": "../fapprx.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/fapprx/category_ipol.json b/schema/methods_category/mathematical/fapprx/ipol.json similarity index 90% rename from schema/methods_category/mathematical/fapprx/category_ipol.json rename to schema/methods_category/mathematical/fapprx/ipol.json index ca964af64..acbb4f0df 100644 --- a/schema/methods_category/mathematical/fapprx/category_ipol.json +++ b/schema/methods_category/mathematical/fapprx/ipol.json @@ -4,7 +4,7 @@ "description": "Interpolation category schema", "allOf": [ { - "$ref": "../category_fapprx.json" + "$ref": "../fapprx.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/fapprx/ipol/category_lin.json b/schema/methods_category/mathematical/fapprx/ipol/lin.json similarity index 90% rename from schema/methods_category/mathematical/fapprx/ipol/category_lin.json rename to schema/methods_category/mathematical/fapprx/ipol/lin.json index e26749cdc..54ce883d4 100644 --- a/schema/methods_category/mathematical/fapprx/ipol/category_lin.json +++ b/schema/methods_category/mathematical/fapprx/ipol/lin.json @@ -4,7 +4,7 @@ "description": "Linear interpolation category schema", "allOf": [ { - "$ref": "../category_ipol.json" + "$ref": "../ipol.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/fapprx/ipol/category_poly.json b/schema/methods_category/mathematical/fapprx/ipol/poly.json similarity index 91% rename from schema/methods_category/mathematical/fapprx/ipol/category_poly.json rename to schema/methods_category/mathematical/fapprx/ipol/poly.json index 4740251c9..449009f00 100644 --- a/schema/methods_category/mathematical/fapprx/ipol/category_poly.json +++ b/schema/methods_category/mathematical/fapprx/ipol/poly.json @@ -4,7 +4,7 @@ "description": "Polynomial interpolation category schema", "allOf": [ { - "$ref": "../category_ipol.json" + "$ref": "../ipol.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/fapprx/ipol/category_spline.json b/schema/methods_category/mathematical/fapprx/ipol/spline.json similarity index 90% rename from schema/methods_category/mathematical/fapprx/ipol/category_spline.json rename to schema/methods_category/mathematical/fapprx/ipol/spline.json index 98c74490e..582a64b7b 100644 --- a/schema/methods_category/mathematical/fapprx/ipol/category_spline.json +++ b/schema/methods_category/mathematical/fapprx/ipol/spline.json @@ -4,7 +4,7 @@ "description": "Spline interpolation category schema", "allOf": [ { - "$ref": "../category_ipol.json" + "$ref": "../ipol.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/category_intgr.json b/schema/methods_category/mathematical/intgr.json similarity index 100% rename from schema/methods_category/mathematical/category_intgr.json rename to schema/methods_category/mathematical/intgr.json diff --git a/schema/methods_category/mathematical/intgr/category_analytic.json b/schema/methods_category/mathematical/intgr/analytic.json similarity index 90% rename from schema/methods_category/mathematical/intgr/category_analytic.json rename to schema/methods_category/mathematical/intgr/analytic.json index ab877e490..5aec7fbd9 100644 --- a/schema/methods_category/mathematical/intgr/category_analytic.json +++ b/schema/methods_category/mathematical/intgr/analytic.json @@ -4,7 +4,7 @@ "description": "Gaussian quadrature rules", "allOf": [ { - "$ref": "../category_intgr.json" + "$ref": "../intgr.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/intgr/analytic/category_volume.json b/schema/methods_category/mathematical/intgr/analytic/volume.json similarity index 96% rename from schema/methods_category/mathematical/intgr/analytic/category_volume.json rename to schema/methods_category/mathematical/intgr/analytic/volume.json index 325c0550e..cca6c7589 100644 --- a/schema/methods_category/mathematical/intgr/analytic/category_volume.json +++ b/schema/methods_category/mathematical/intgr/analytic/volume.json @@ -4,7 +4,7 @@ "description": "analytic volume integral category schema", "allOf": [ { - "$ref": "../category_analytic.json" + "$ref": "../analytic.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/intgr/category_diffeq.json b/schema/methods_category/mathematical/intgr/diffeq.json similarity index 91% rename from schema/methods_category/mathematical/intgr/category_diffeq.json rename to schema/methods_category/mathematical/intgr/diffeq.json index 6dd5ad393..3a7a8fa32 100644 --- a/schema/methods_category/mathematical/intgr/category_diffeq.json +++ b/schema/methods_category/mathematical/intgr/diffeq.json @@ -4,7 +4,7 @@ "description": "Methods for the numerical integration of differential equations", "allOf": [ { - "$ref": "../category_intgr.json" + "$ref": "../intgr.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/intgr/diffeq/category_order1.json b/schema/methods_category/mathematical/intgr/diffeq/order1.json similarity index 91% rename from schema/methods_category/mathematical/intgr/diffeq/category_order1.json rename to schema/methods_category/mathematical/intgr/diffeq/order1.json index 8cba25746..2253c8289 100644 --- a/schema/methods_category/mathematical/intgr/diffeq/category_order1.json +++ b/schema/methods_category/mathematical/intgr/diffeq/order1.json @@ -4,7 +4,7 @@ "description": "Categories for the numerical integration of differential equations", "allOf": [ { - "$ref": "../category_diffeq.json" + "$ref": "../diffeq.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/intgr/diffeq/category_order2.json b/schema/methods_category/mathematical/intgr/diffeq/order2.json similarity index 91% rename from schema/methods_category/mathematical/intgr/diffeq/category_order2.json rename to schema/methods_category/mathematical/intgr/diffeq/order2.json index 52fb22969..4a93ee370 100644 --- a/schema/methods_category/mathematical/intgr/diffeq/category_order2.json +++ b/schema/methods_category/mathematical/intgr/diffeq/order2.json @@ -4,7 +4,7 @@ "description": "Categories for the numerical integration of differential equations", "allOf": [ { - "$ref": "../category_diffeq.json" + "$ref": "../diffeq.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/intgr/category_numquad.json b/schema/methods_category/mathematical/intgr/numquad.json similarity index 90% rename from schema/methods_category/mathematical/intgr/category_numquad.json rename to schema/methods_category/mathematical/intgr/numquad.json index 7d935fa9b..176a52083 100644 --- a/schema/methods_category/mathematical/intgr/category_numquad.json +++ b/schema/methods_category/mathematical/intgr/numquad.json @@ -4,7 +4,7 @@ "description": "Methods for the numerical quadrature", "allOf": [ { - "$ref": "../category_intgr.json" + "$ref": "../intgr.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/intgr/numquad/category_gauss.json b/schema/methods_category/mathematical/intgr/numquad/gauss.json similarity index 90% rename from schema/methods_category/mathematical/intgr/numquad/category_gauss.json rename to schema/methods_category/mathematical/intgr/numquad/gauss.json index 2c3cb9a16..c49317e8f 100644 --- a/schema/methods_category/mathematical/intgr/numquad/category_gauss.json +++ b/schema/methods_category/mathematical/intgr/numquad/gauss.json @@ -4,7 +4,7 @@ "description": "Gaussian quadrature rules", "allOf": [ { - "$ref": "../category_numquad.json" + "$ref": "../numquad.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/intgr/numquad/category_newcot.json b/schema/methods_category/mathematical/intgr/numquad/newcot.json similarity index 90% rename from schema/methods_category/mathematical/intgr/numquad/category_newcot.json rename to schema/methods_category/mathematical/intgr/numquad/newcot.json index d989aa584..c90022748 100644 --- a/schema/methods_category/mathematical/intgr/numquad/category_newcot.json +++ b/schema/methods_category/mathematical/intgr/numquad/newcot.json @@ -4,7 +4,7 @@ "description": "Newton-Cotes quadrature rules", "allOf": [ { - "$ref": "../category_numquad.json" + "$ref": "../numquad.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/intgr/category_transf.json b/schema/methods_category/mathematical/intgr/transf.json similarity index 90% rename from schema/methods_category/mathematical/intgr/category_transf.json rename to schema/methods_category/mathematical/intgr/transf.json index 2149723d2..d44fa9dca 100644 --- a/schema/methods_category/mathematical/intgr/category_transf.json +++ b/schema/methods_category/mathematical/intgr/transf.json @@ -4,7 +4,7 @@ "description": "Integral transform methods", "allOf": [ { - "$ref": "../category_intgr.json" + "$ref": "../intgr.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/intgr/transf/category_fourier.json b/schema/methods_category/mathematical/intgr/transf/fourier.json similarity index 90% rename from schema/methods_category/mathematical/intgr/transf/category_fourier.json rename to schema/methods_category/mathematical/intgr/transf/fourier.json index 2c0898f6d..6f9eca8fa 100644 --- a/schema/methods_category/mathematical/intgr/transf/category_fourier.json +++ b/schema/methods_category/mathematical/intgr/transf/fourier.json @@ -4,7 +4,7 @@ "description": "Fourier transform methods", "allOf": [ { - "$ref": "../category_transf.json" + "$ref": "../transf.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/category_linalg.json b/schema/methods_category/mathematical/linalg.json similarity index 100% rename from schema/methods_category/mathematical/category_linalg.json rename to schema/methods_category/mathematical/linalg.json diff --git a/schema/methods_category/mathematical/linalg/category_dcomp.json b/schema/methods_category/mathematical/linalg/dcomp.json similarity index 89% rename from schema/methods_category/mathematical/linalg/category_dcomp.json rename to schema/methods_category/mathematical/linalg/dcomp.json index 329d683bd..c3d03d05f 100644 --- a/schema/methods_category/mathematical/linalg/category_dcomp.json +++ b/schema/methods_category/mathematical/linalg/dcomp.json @@ -4,7 +4,7 @@ "description": "Integration methods", "allOf": [ { - "$ref": "../category_linalg.json" + "$ref": "../linalg.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/linalg/category_diag.json b/schema/methods_category/mathematical/linalg/diag.json similarity index 90% rename from schema/methods_category/mathematical/linalg/category_diag.json rename to schema/methods_category/mathematical/linalg/diag.json index d8d53b269..380fd9d71 100644 --- a/schema/methods_category/mathematical/linalg/category_diag.json +++ b/schema/methods_category/mathematical/linalg/diag.json @@ -4,7 +4,7 @@ "description": "Matrix diagonalization methods", "allOf": [ { - "$ref": "../category_linalg.json" + "$ref": "../linalg.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/linalg/diag/category_davidson.json b/schema/methods_category/mathematical/linalg/diag/davidson.json similarity index 91% rename from schema/methods_category/mathematical/linalg/diag/category_davidson.json rename to schema/methods_category/mathematical/linalg/diag/davidson.json index e6a019579..a3d6e4e8d 100644 --- a/schema/methods_category/mathematical/linalg/diag/category_davidson.json +++ b/schema/methods_category/mathematical/linalg/diag/davidson.json @@ -4,7 +4,7 @@ "description": "Davidson diagonalization method", "allOf": [ { - "$ref": "../category_diag.json" + "$ref": "../diag.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/linalg/category_lintra.json b/schema/methods_category/mathematical/linalg/lintra.json similarity index 90% rename from schema/methods_category/mathematical/linalg/category_lintra.json rename to schema/methods_category/mathematical/linalg/lintra.json index 4565af024..f4b282816 100644 --- a/schema/methods_category/mathematical/linalg/category_lintra.json +++ b/schema/methods_category/mathematical/linalg/lintra.json @@ -4,7 +4,7 @@ "description": "Linear transformation methods", "allOf": [ { - "$ref": "../category_linalg.json" + "$ref": "../linalg.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/linalg/category_matf.json b/schema/methods_category/mathematical/linalg/matf.json similarity index 90% rename from schema/methods_category/mathematical/linalg/category_matf.json rename to schema/methods_category/mathematical/linalg/matf.json index 0546b6e30..d5850da4e 100644 --- a/schema/methods_category/mathematical/linalg/category_matf.json +++ b/schema/methods_category/mathematical/linalg/matf.json @@ -4,7 +4,7 @@ "description": "Matrix function methods", "allOf": [ { - "$ref": "../category_linalg.json" + "$ref": "../linalg.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/category_opt.json b/schema/methods_category/mathematical/opt.json similarity index 100% rename from schema/methods_category/mathematical/category_opt.json rename to schema/methods_category/mathematical/opt.json diff --git a/schema/methods_category/mathematical/opt/category_diff.json b/schema/methods_category/mathematical/opt/diff.json similarity index 91% rename from schema/methods_category/mathematical/opt/category_diff.json rename to schema/methods_category/mathematical/opt/diff.json index dc3cda811..d8e1c60e4 100644 --- a/schema/methods_category/mathematical/opt/category_diff.json +++ b/schema/methods_category/mathematical/opt/diff.json @@ -4,7 +4,7 @@ "description": "Optimization methods for differentiable functions category schema", "allOf": [ { - "$ref": "../category_opt.json" + "$ref": "../opt.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/opt/diff/category_bracket.json b/schema/methods_category/mathematical/opt/diff/bracket.json similarity index 91% rename from schema/methods_category/mathematical/opt/diff/category_bracket.json rename to schema/methods_category/mathematical/opt/diff/bracket.json index 7cb1f7e2c..8c800b421 100644 --- a/schema/methods_category/mathematical/opt/diff/category_bracket.json +++ b/schema/methods_category/mathematical/opt/diff/bracket.json @@ -4,7 +4,7 @@ "description": "Bracket algorithms for the optimization of differentiable functions", "allOf": [ { - "$ref": "../category_diff.json" + "$ref": "../diff.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/opt/diff/category_local.json b/schema/methods_category/mathematical/opt/diff/local.json similarity index 91% rename from schema/methods_category/mathematical/opt/diff/category_local.json rename to schema/methods_category/mathematical/opt/diff/local.json index 1f9ec77f1..26b90dd4e 100644 --- a/schema/methods_category/mathematical/opt/diff/category_local.json +++ b/schema/methods_category/mathematical/opt/diff/local.json @@ -4,7 +4,7 @@ "description": "Local descent methods for the optimization of differentiable functions", "allOf": [ { - "$ref": "../category_diff.json" + "$ref": "../diff.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/opt/diff/category_order1.json b/schema/methods_category/mathematical/opt/diff/order1.json similarity index 91% rename from schema/methods_category/mathematical/opt/diff/category_order1.json rename to schema/methods_category/mathematical/opt/diff/order1.json index 39b13106a..8fdfb38d9 100644 --- a/schema/methods_category/mathematical/opt/diff/category_order1.json +++ b/schema/methods_category/mathematical/opt/diff/order1.json @@ -4,7 +4,7 @@ "description": "First order algorithms for the optimization of differentiable functions", "allOf": [ { - "$ref": "../category_diff.json" + "$ref": "../diff.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/opt/diff/category_order2.json b/schema/methods_category/mathematical/opt/diff/order2.json similarity index 91% rename from schema/methods_category/mathematical/opt/diff/category_order2.json rename to schema/methods_category/mathematical/opt/diff/order2.json index a8eb3aeb0..101377b0c 100644 --- a/schema/methods_category/mathematical/opt/diff/category_order2.json +++ b/schema/methods_category/mathematical/opt/diff/order2.json @@ -4,7 +4,7 @@ "description": "Second order algorithms for the optimization of differentiable functions", "allOf": [ { - "$ref": "../category_diff.json" + "$ref": "../diff.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/opt/diff/category_ordern.json b/schema/methods_category/mathematical/opt/diff/ordern.json similarity index 91% rename from schema/methods_category/mathematical/opt/diff/category_ordern.json rename to schema/methods_category/mathematical/opt/diff/ordern.json index 6d5643507..d1253c334 100644 --- a/schema/methods_category/mathematical/opt/diff/category_ordern.json +++ b/schema/methods_category/mathematical/opt/diff/ordern.json @@ -4,7 +4,7 @@ "description": "Mixed order and higher order algorithms for the optimization of differentiable functions", "allOf": [ { - "$ref": "../category_diff.json" + "$ref": "../diff.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/opt/diff/ordern/category_cg.json b/schema/methods_category/mathematical/opt/diff/ordern/cg.json similarity index 90% rename from schema/methods_category/mathematical/opt/diff/ordern/category_cg.json rename to schema/methods_category/mathematical/opt/diff/ordern/cg.json index 5b13cac68..6540a763d 100644 --- a/schema/methods_category/mathematical/opt/diff/ordern/category_cg.json +++ b/schema/methods_category/mathematical/opt/diff/ordern/cg.json @@ -4,7 +4,7 @@ "description": "conjugate gradient method schema", "allOf": [ { - "$ref": "../category_ordern.json" + "$ref": "../ordern.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/opt/category_ndiff.json b/schema/methods_category/mathematical/opt/ndiff.json similarity index 91% rename from schema/methods_category/mathematical/opt/category_ndiff.json rename to schema/methods_category/mathematical/opt/ndiff.json index 5715b8e94..fc33e3cce 100644 --- a/schema/methods_category/mathematical/opt/category_ndiff.json +++ b/schema/methods_category/mathematical/opt/ndiff.json @@ -4,7 +4,7 @@ "description": "Optimization methods for non-differentiable functions category schema", "allOf": [ { - "$ref": "../category_opt.json" + "$ref": "../opt.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/opt/ndiff/category_direct.json b/schema/methods_category/mathematical/opt/ndiff/direct.json similarity index 91% rename from schema/methods_category/mathematical/opt/ndiff/category_direct.json rename to schema/methods_category/mathematical/opt/ndiff/direct.json index df91654c0..b32e49bfb 100644 --- a/schema/methods_category/mathematical/opt/ndiff/category_direct.json +++ b/schema/methods_category/mathematical/opt/ndiff/direct.json @@ -4,7 +4,7 @@ "description": "Direct algorithms for the optimization of non-differentiable functions category schema", "allOf": [ { - "$ref": "../category_ndiff.json" + "$ref": "../ndiff.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/opt/ndiff/category_pop.json b/schema/methods_category/mathematical/opt/ndiff/pop.json similarity index 91% rename from schema/methods_category/mathematical/opt/ndiff/category_pop.json rename to schema/methods_category/mathematical/opt/ndiff/pop.json index ecd6471a5..0225ca424 100644 --- a/schema/methods_category/mathematical/opt/ndiff/category_pop.json +++ b/schema/methods_category/mathematical/opt/ndiff/pop.json @@ -4,7 +4,7 @@ "description": "Population algorithms for the optmization of non-differentiable functions category schema", "allOf": [ { - "$ref": "../category_ndiff.json" + "$ref": "../ndiff.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/opt/ndiff/category_stoch.json b/schema/methods_category/mathematical/opt/ndiff/stoch.json similarity index 91% rename from schema/methods_category/mathematical/opt/ndiff/category_stoch.json rename to schema/methods_category/mathematical/opt/ndiff/stoch.json index fbf767da0..bb50da7a1 100644 --- a/schema/methods_category/mathematical/opt/ndiff/category_stoch.json +++ b/schema/methods_category/mathematical/opt/ndiff/stoch.json @@ -4,7 +4,7 @@ "description": "Stochastic algorithms for the optmization of non-differentiable functions category schema", "allOf": [ { - "$ref": "../category_ndiff.json" + "$ref": "../ndiff.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/opt/category_root.json b/schema/methods_category/mathematical/opt/root.json similarity index 90% rename from schema/methods_category/mathematical/opt/category_root.json rename to schema/methods_category/mathematical/opt/root.json index cf37ae7f8..531802be0 100644 --- a/schema/methods_category/mathematical/opt/category_root.json +++ b/schema/methods_category/mathematical/opt/root.json @@ -4,7 +4,7 @@ "description": "Root finding category schema", "allOf": [ { - "$ref": "../category_opt.json" + "$ref": "../opt.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/opt/root/category_bracket.json b/schema/methods_category/mathematical/opt/root/bracket.json similarity index 91% rename from schema/methods_category/mathematical/opt/root/category_bracket.json rename to schema/methods_category/mathematical/opt/root/bracket.json index 53eb2f3b9..9fa50f276 100644 --- a/schema/methods_category/mathematical/opt/root/category_bracket.json +++ b/schema/methods_category/mathematical/opt/root/bracket.json @@ -4,7 +4,7 @@ "description": "Bracketing method for finding roots category schema", "allOf": [ { - "$ref": "../category_root.json" + "$ref": "../root.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/opt/root/category_iter.json b/schema/methods_category/mathematical/opt/root/iter.json similarity index 90% rename from schema/methods_category/mathematical/opt/root/category_iter.json rename to schema/methods_category/mathematical/opt/root/iter.json index 50bceed92..f0b3e98b0 100644 --- a/schema/methods_category/mathematical/opt/root/category_iter.json +++ b/schema/methods_category/mathematical/opt/root/iter.json @@ -4,7 +4,7 @@ "description": "Iterative method for root finding category schema", "allOf": [ { - "$ref": "../category_root.json" + "$ref": "../root.json" } ], "properties": { diff --git a/schema/methods_category/mathematical/category_regression.json b/schema/methods_category/mathematical/regression.json similarity index 100% rename from schema/methods_category/mathematical/category_regression.json rename to schema/methods_category/mathematical/regression.json diff --git a/schema/methods_category/physical/category_qm.json b/schema/methods_category/physical/qm.json similarity index 100% rename from schema/methods_category/physical/category_qm.json rename to schema/methods_category/physical/qm.json diff --git a/schema/methods_category/physical/qm/category_wf.json b/schema/methods_category/physical/qm/wf.json similarity index 89% rename from schema/methods_category/physical/qm/category_wf.json rename to schema/methods_category/physical/qm/wf.json index d3fc2b34e..20e51a8df 100644 --- a/schema/methods_category/physical/qm/category_wf.json +++ b/schema/methods_category/physical/qm/wf.json @@ -4,7 +4,7 @@ "description": "Methods related to wave functions", "allOf": [ { - "$ref": "../category_qm.json" + "$ref": "../qm.json" } ], "properties": { diff --git a/schema/methods_category/physical/qm/wf/category_ao.json b/schema/methods_category/physical/qm/wf/ao.json similarity index 91% rename from schema/methods_category/physical/qm/wf/category_ao.json rename to schema/methods_category/physical/qm/wf/ao.json index 499f9b2ab..37048cf22 100644 --- a/schema/methods_category/physical/qm/wf/category_ao.json +++ b/schema/methods_category/physical/qm/wf/ao.json @@ -4,7 +4,7 @@ "description": "Approximating the electronic wave function with a atomic orbital basis", "allOf": [ { - "$ref": "../category_wf.json" + "$ref": "../wf.json" } ], "properties": { diff --git a/schema/methods_category/physical/qm/wf/ao/category_dunning.json b/schema/methods_category/physical/qm/wf/ao/dunning.json similarity index 89% rename from schema/methods_category/physical/qm/wf/ao/category_dunning.json rename to schema/methods_category/physical/qm/wf/ao/dunning.json index 89213184c..19ac070eb 100644 --- a/schema/methods_category/physical/qm/wf/ao/category_dunning.json +++ b/schema/methods_category/physical/qm/wf/ao/dunning.json @@ -4,7 +4,7 @@ "description": "Dunning correlation-consistent basis set category schema", "allOf": [ { - "$ref": "../category_ao.json" + "$ref": "../ao.json" } ], "properties": { diff --git a/schema/methods_category/physical/qm/wf/ao/category_other.json b/schema/methods_category/physical/qm/wf/ao/other.json similarity index 89% rename from schema/methods_category/physical/qm/wf/ao/category_other.json rename to schema/methods_category/physical/qm/wf/ao/other.json index 7414b950d..941470b6a 100644 --- a/schema/methods_category/physical/qm/wf/ao/category_other.json +++ b/schema/methods_category/physical/qm/wf/ao/other.json @@ -4,7 +4,7 @@ "description": "Other (neither Pople nor Dunning) basis set category schema", "allOf": [ { - "$ref": "../category_ao.json" + "$ref": "../ao.json" } ], "properties": { diff --git a/schema/methods_category/physical/qm/wf/ao/category_pople.json b/schema/methods_category/physical/qm/wf/ao/pople.json similarity index 88% rename from schema/methods_category/physical/qm/wf/ao/category_pople.json rename to schema/methods_category/physical/qm/wf/ao/pople.json index 48615021c..09b7cd303 100644 --- a/schema/methods_category/physical/qm/wf/ao/category_pople.json +++ b/schema/methods_category/physical/qm/wf/ao/pople.json @@ -4,7 +4,7 @@ "description": "Pople basis set category schema", "allOf": [ { - "$ref": "../category_ao.json" + "$ref": "../ao.json" } ], "properties": { diff --git a/schema/methods_category/physical/qm/wf/category_psp.json b/schema/methods_category/physical/qm/wf/psp.json similarity index 90% rename from schema/methods_category/physical/qm/wf/category_psp.json rename to schema/methods_category/physical/qm/wf/psp.json index 8d6e369f7..7741771be 100644 --- a/schema/methods_category/physical/qm/wf/category_psp.json +++ b/schema/methods_category/physical/qm/wf/psp.json @@ -4,7 +4,7 @@ "description": "Pseudopotential category schema", "allOf": [ { - "$ref": "../category_wf.json" + "$ref": "../wf.json" } ], "properties": { diff --git a/schema/methods_category/physical/qm/wf/category_pw.json b/schema/methods_category/physical/qm/wf/pw.json similarity index 90% rename from schema/methods_category/physical/qm/wf/category_pw.json rename to schema/methods_category/physical/qm/wf/pw.json index f6ccb7abc..4c67cc43e 100644 --- a/schema/methods_category/physical/qm/wf/category_pw.json +++ b/schema/methods_category/physical/qm/wf/pw.json @@ -4,7 +4,7 @@ "description": "Plane wave catgeory schema", "allOf": [ { - "$ref": "../category_wf.json" + "$ref": "../wf.json" } ], "properties": { diff --git a/schema/methods_category/physical/qm/wf/category_smearing.json b/schema/methods_category/physical/qm/wf/smearing.json similarity index 93% rename from schema/methods_category/physical/qm/wf/category_smearing.json rename to schema/methods_category/physical/qm/wf/smearing.json index b1151b1a9..e766f69c8 100644 --- a/schema/methods_category/physical/qm/wf/category_smearing.json +++ b/schema/methods_category/physical/qm/wf/smearing.json @@ -5,7 +5,7 @@ "description": "Approximating Heaviside step function with smooth function", "allOf": [ { - "$ref": "../category_wf.json" + "$ref": "../wf.json" } ], "properties": { diff --git a/schema/methods_category/physical/qm/wf/category_tetrahedron.json b/schema/methods_category/physical/qm/wf/tetrahedron.json similarity index 77% rename from schema/methods_category/physical/qm/wf/category_tetrahedron.json rename to schema/methods_category/physical/qm/wf/tetrahedron.json index be9c9a376..ec9950ca1 100644 --- a/schema/methods_category/physical/qm/wf/category_tetrahedron.json +++ b/schema/methods_category/physical/qm/wf/tetrahedron.json @@ -1,10 +1,10 @@ { "schemaId": "methods-category/qm/wf/category-tetrahedron", "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Tetrahedron method category schema ", + "description": "Tetrahedron method for Brillouin zone integration category schema ", "allOf": [ { - "$ref": "../category_wf.json" + "$ref": "../wf.json" } ], "properties": { diff --git a/schema/methods_directory/mathematical/cg.json b/schema/methods_directory/mathematical/cg.json index 38cf89b34..87366f769 100644 --- a/schema/methods_directory/mathematical/cg.json +++ b/schema/methods_directory/mathematical/cg.json @@ -9,7 +9,7 @@ ], "properties": { "categories": { - "$ref": "../../methods_category/mathematical/opt/diff/ordern/category_cg.json" + "$ref": "../../methods_category/mathematical/opt/diff/ordern/cg.json" } } } diff --git a/schema/methods_directory/mathematical/davidson.json b/schema/methods_directory/mathematical/davidson.json index 8b4dce6f2..46463afcb 100644 --- a/schema/methods_directory/mathematical/davidson.json +++ b/schema/methods_directory/mathematical/davidson.json @@ -9,7 +9,7 @@ ], "properties": { "categories": { - "$ref": "../../methods_category/mathematical/linalg/diag/category_davidson.json" + "$ref": "../../methods_category/mathematical/linalg/diag/davidson.json" } } } diff --git a/schema/methods_directory/mathematical/regression.json b/schema/methods_directory/mathematical/regression.json index 8a6e03f04..f033dc867 100644 --- a/schema/methods_directory/mathematical/regression.json +++ b/schema/methods_directory/mathematical/regression.json @@ -9,7 +9,7 @@ ], "properties": { "categories": { - "$ref": "../../methods_category/mathematical/category_regression.json" + "$ref": "../../methods_category/mathematical/regression.json" }, "precision": { "$ref": "regression/precision.json" diff --git a/schema/methods_directory/physical/ao/dunning.json b/schema/methods_directory/physical/ao/dunning.json index 300dd0b2f..7e42acc31 100644 --- a/schema/methods_directory/physical/ao/dunning.json +++ b/schema/methods_directory/physical/ao/dunning.json @@ -9,7 +9,7 @@ ], "properties": { "categories": { - "$ref": "../../../methods_category/physical/qm/wf/ao/category_dunning.json" + "$ref": "../../../methods_category/physical/qm/wf/ao/dunning.json" }, "parameters": { "allOf": [ diff --git a/schema/methods_directory/physical/ao/other.json b/schema/methods_directory/physical/ao/other.json index 7429f79db..18bd21649 100644 --- a/schema/methods_directory/physical/ao/other.json +++ b/schema/methods_directory/physical/ao/other.json @@ -9,7 +9,7 @@ ], "properties": { "categories": { - "$ref": "../../../methods_category/physical/qm/wf/ao/category_other.json" + "$ref": "../../../methods_category/physical/qm/wf/ao/other.json" }, "parameters": { "allOf": [ diff --git a/schema/methods_directory/physical/ao/pople.json b/schema/methods_directory/physical/ao/pople.json index 0fce79103..646ee5521 100644 --- a/schema/methods_directory/physical/ao/pople.json +++ b/schema/methods_directory/physical/ao/pople.json @@ -9,7 +9,7 @@ ], "properties": { "categories": { - "$ref": "../../../methods_category/physical/qm/wf/ao/category_pople.json" + "$ref": "../../../methods_category/physical/qm/wf/ao/pople.json" }, "parameters": { "allOf": [ diff --git a/schema/methods_directory/physical/psp.json b/schema/methods_directory/physical/psp.json index a19d7e6c9..0fe51d9da 100644 --- a/schema/methods_directory/physical/psp.json +++ b/schema/methods_directory/physical/psp.json @@ -10,7 +10,7 @@ ], "properties": { "categories": { - "$ref": "../../methods_category/physical/qm/wf/category_psp.json" + "$ref": "../../methods_category/physical/qm/wf/psp.json" }, "data": { "type": "object", diff --git a/schema/methods_directory/physical/pw.json b/schema/methods_directory/physical/pw.json index fd7b7e591..6b651cbbb 100644 --- a/schema/methods_directory/physical/pw.json +++ b/schema/methods_directory/physical/pw.json @@ -10,7 +10,7 @@ ], "properties": { "categories": { - "$ref": "../../methods_category/physical/qm/wf/category_pw.json" + "$ref": "../../methods_category/physical/qm/wf/pw.json" } } } diff --git a/schema/methods_directory/physical/smearing.json b/schema/methods_directory/physical/smearing.json index bc0163d72..d2a7e2fed 100644 --- a/schema/methods_directory/physical/smearing.json +++ b/schema/methods_directory/physical/smearing.json @@ -10,7 +10,7 @@ ], "properties": { "categories": { - "$ref": "../../methods_category/physical/qm/wf/category_smearing.json" + "$ref": "../../methods_category/physical/qm/wf/smearing.json" } } } diff --git a/schema/methods_directory/physical/tetrahedron.json b/schema/methods_directory/physical/tetrahedron.json index 8281dbc57..4d28ceadc 100644 --- a/schema/methods_directory/physical/tetrahedron.json +++ b/schema/methods_directory/physical/tetrahedron.json @@ -9,7 +9,7 @@ ], "properties": { "categories": { - "$ref": "../../methods_category/physical/qm/wf/category_tetrahedron.json" + "$ref": "../../methods_category/physical/qm/wf/tetrahedron.json" } } } From f922ef2f2108746a5006fda0294a30757001f5b9 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Fri, 5 May 2023 10:23:37 -0700 Subject: [PATCH 082/135] chore: set schema ids --- schema/method/unit_method.json | 2 +- schema/methods_category/mathematical/diff.json | 2 +- schema/methods_category/mathematical/diff/fd.json | 2 +- schema/methods_category/mathematical/discr.json | 2 +- schema/methods_category/mathematical/discr/mesh.json | 2 +- schema/methods_category/mathematical/discr/mesh/hybrid.json | 2 +- schema/methods_category/mathematical/discr/mesh/nstruct.json | 2 +- schema/methods_category/mathematical/discr/mesh/struct.json | 2 +- .../mathematical/discr/mesh/struct/cartesian.json | 2 +- schema/methods_category/mathematical/fapprx.json | 2 +- schema/methods_category/mathematical/fapprx/basisexp.json | 2 +- schema/methods_category/mathematical/fapprx/ipol.json | 2 +- schema/methods_category/mathematical/fapprx/ipol/lin.json | 2 +- schema/methods_category/mathematical/fapprx/ipol/poly.json | 2 +- schema/methods_category/mathematical/fapprx/ipol/spline.json | 2 +- schema/methods_category/mathematical/intgr.json | 2 +- schema/methods_category/mathematical/intgr/analytic.json | 2 +- .../methods_category/mathematical/intgr/analytic/volume.json | 2 +- schema/methods_category/mathematical/intgr/diffeq.json | 2 +- schema/methods_category/mathematical/intgr/diffeq/order1.json | 2 +- schema/methods_category/mathematical/intgr/diffeq/order2.json | 2 +- schema/methods_category/mathematical/intgr/numquad.json | 2 +- schema/methods_category/mathematical/intgr/numquad/gauss.json | 2 +- .../methods_category/mathematical/intgr/numquad/newcot.json | 2 +- schema/methods_category/mathematical/intgr/transf.json | 2 +- .../methods_category/mathematical/intgr/transf/fourier.json | 2 +- schema/methods_category/mathematical/linalg.json | 2 +- schema/methods_category/mathematical/linalg/dcomp.json | 2 +- schema/methods_category/mathematical/linalg/diag.json | 2 +- .../methods_category/mathematical/linalg/diag/davidson.json | 2 +- schema/methods_category/mathematical/linalg/lintra.json | 2 +- schema/methods_category/mathematical/linalg/matf.json | 2 +- schema/methods_category/mathematical/opt.json | 2 +- schema/methods_category/mathematical/opt/diff.json | 2 +- schema/methods_category/mathematical/opt/diff/bracket.json | 2 +- schema/methods_category/mathematical/opt/diff/local.json | 2 +- schema/methods_category/mathematical/opt/diff/order1.json | 2 +- schema/methods_category/mathematical/opt/diff/order2.json | 2 +- schema/methods_category/mathematical/opt/diff/ordern.json | 2 +- schema/methods_category/mathematical/opt/diff/ordern/cg.json | 2 +- schema/methods_category/mathematical/opt/ndiff.json | 2 +- schema/methods_category/mathematical/opt/ndiff/direct.json | 2 +- schema/methods_category/mathematical/opt/ndiff/pop.json | 2 +- schema/methods_category/mathematical/opt/ndiff/stoch.json | 2 +- schema/methods_category/mathematical/opt/root.json | 2 +- schema/methods_category/mathematical/opt/root/bracket.json | 2 +- schema/methods_category/mathematical/opt/root/iter.json | 2 +- schema/methods_category/mathematical/regression.json | 2 +- schema/methods_category/physical/qm.json | 2 +- schema/methods_category/physical/qm/wf.json | 2 +- schema/methods_category/physical/qm/wf/ao.json | 2 +- schema/methods_category/physical/qm/wf/ao/dunning.json | 2 +- schema/methods_category/physical/qm/wf/ao/other.json | 2 +- schema/methods_category/physical/qm/wf/ao/pople.json | 2 +- schema/methods_category/physical/qm/wf/psp.json | 2 +- schema/methods_category/physical/qm/wf/pw.json | 2 +- schema/methods_category/physical/qm/wf/smearing.json | 2 +- schema/methods_category/physical/qm/wf/tetrahedron.json | 2 +- schema/methods_directory/mathematical/cg.json | 2 +- schema/methods_directory/mathematical/davidson.json | 2 +- schema/methods_directory/mathematical/regression.json | 2 +- schema/methods_directory/mathematical/regression/data.json | 2 +- schema/methods_directory/mathematical/regression/dataset.json | 2 +- .../regression/kernel_ridge/data_per_property.json | 2 +- .../mathematical/regression/linear/data_per_property.json | 2 +- .../mathematical/regression/per_feature_item.json | 2 +- .../methods_directory/mathematical/regression/precision.json | 2 +- .../mathematical/regression/precision_per_property.json | 2 +- schema/methods_directory/physical/ao/dunning.json | 2 +- schema/methods_directory/physical/ao/other.json | 2 +- schema/methods_directory/physical/ao/pople.json | 2 +- schema/methods_directory/physical/psp.json | 2 +- schema/methods_directory/physical/psp/file.json | 2 +- schema/methods_directory/physical/pw.json | 4 ++-- schema/methods_directory/physical/smearing.json | 2 +- schema/methods_directory/physical/tetrahedron.json | 2 +- 76 files changed, 77 insertions(+), 77 deletions(-) diff --git a/schema/method/unit_method.json b/schema/method/unit_method.json index b388a1505..17bc7d5e0 100644 --- a/schema/method/unit_method.json +++ b/schema/method/unit_method.json @@ -1,5 +1,5 @@ { - "schemaId": "method/unit-base", + "schemaId": "method/unit-method", "$schema": "http://json-schema.org/draft-04/schema#", "title": "unit method schema (base)", "allOf": [ diff --git a/schema/methods_category/mathematical/diff.json b/schema/methods_category/mathematical/diff.json index 77638f187..f266f7091 100644 --- a/schema/methods_category/mathematical/diff.json +++ b/schema/methods_category/mathematical/diff.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/category-diff", + "schemaId": "methods-category/mathematical/diff", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Numerical differentiation category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/diff/fd.json b/schema/methods_category/mathematical/diff/fd.json index 85769c129..91c1d5302 100644 --- a/schema/methods_category/mathematical/diff/fd.json +++ b/schema/methods_category/mathematical/diff/fd.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/diff/category-fd", + "schemaId": "methods-category/mathematical/diff/fd", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Finite difference method category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/discr.json b/schema/methods_category/mathematical/discr.json index 119375716..b2380a870 100644 --- a/schema/methods_category/mathematical/discr.json +++ b/schema/methods_category/mathematical/discr.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/category-discr", + "schemaId": "methods-category/mathematical/discr", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Discretization category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/discr/mesh.json b/schema/methods_category/mathematical/discr/mesh.json index cddc34fd7..237245eb7 100644 --- a/schema/methods_category/mathematical/discr/mesh.json +++ b/schema/methods_category/mathematical/discr/mesh.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/discr/category-mesh", + "schemaId": "methods-category/mathematical/discr/mesh", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Meshing method category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/discr/mesh/hybrid.json b/schema/methods_category/mathematical/discr/mesh/hybrid.json index 8b254b870..5d59c56b9 100644 --- a/schema/methods_category/mathematical/discr/mesh/hybrid.json +++ b/schema/methods_category/mathematical/discr/mesh/hybrid.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/discr/mesh/category-hybrid", + "schemaId": "methods-category/mathematical/discr/mesh/hybrid", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Hybrid meshing category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/discr/mesh/nstruct.json b/schema/methods_category/mathematical/discr/mesh/nstruct.json index 140467058..6952f7ecf 100644 --- a/schema/methods_category/mathematical/discr/mesh/nstruct.json +++ b/schema/methods_category/mathematical/discr/mesh/nstruct.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/discr/mesh/category-nstruct", + "schemaId": "methods-category/mathematical/discr/mesh/nstruct", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Unstructured meshing category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/discr/mesh/struct.json b/schema/methods_category/mathematical/discr/mesh/struct.json index 177db034d..0e07f3cb8 100644 --- a/schema/methods_category/mathematical/discr/mesh/struct.json +++ b/schema/methods_category/mathematical/discr/mesh/struct.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/discr/mesh/category-struct", + "schemaId": "methods-category/mathematical/discr/mesh/struct", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Structured meshing category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/discr/mesh/struct/cartesian.json b/schema/methods_category/mathematical/discr/mesh/struct/cartesian.json index 20a01b1c9..ae6ed4cc5 100644 --- a/schema/methods_category/mathematical/discr/mesh/struct/cartesian.json +++ b/schema/methods_category/mathematical/discr/mesh/struct/cartesian.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/discr/mesh/struct/category-cartesian", + "schemaId": "methods-category/mathematical/discr/mesh/struct/cartesian", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Cartesian grid schema", "allOf": [ diff --git a/schema/methods_category/mathematical/fapprx.json b/schema/methods_category/mathematical/fapprx.json index 559efbfff..aa08d4401 100644 --- a/schema/methods_category/mathematical/fapprx.json +++ b/schema/methods_category/mathematical/fapprx.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/category-fapprx", + "schemaId": "methods-category/mathematical/fapprx", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Unstructured meshing category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/fapprx/basisexp.json b/schema/methods_category/mathematical/fapprx/basisexp.json index 1d6da178a..36b41fb63 100644 --- a/schema/methods_category/mathematical/fapprx/basisexp.json +++ b/schema/methods_category/mathematical/fapprx/basisexp.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/fapprx/category-basisexp", + "schemaId": "methods-category/mathematical/fapprx/basisexp", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Basis expansion category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/fapprx/ipol.json b/schema/methods_category/mathematical/fapprx/ipol.json index acbb4f0df..3e3b77bdb 100644 --- a/schema/methods_category/mathematical/fapprx/ipol.json +++ b/schema/methods_category/mathematical/fapprx/ipol.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/fapprx/category-ipol", + "schemaId": "methods-category/mathematical/fapprx/ipol", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Interpolation category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/fapprx/ipol/lin.json b/schema/methods_category/mathematical/fapprx/ipol/lin.json index 54ce883d4..b81bc61ee 100644 --- a/schema/methods_category/mathematical/fapprx/ipol/lin.json +++ b/schema/methods_category/mathematical/fapprx/ipol/lin.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/fapprx/ipol/category-lin", + "schemaId": "methods-category/mathematical/fapprx/ipol/lin", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Linear interpolation category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/fapprx/ipol/poly.json b/schema/methods_category/mathematical/fapprx/ipol/poly.json index 449009f00..aa87e3720 100644 --- a/schema/methods_category/mathematical/fapprx/ipol/poly.json +++ b/schema/methods_category/mathematical/fapprx/ipol/poly.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/fapprx/ipol/category-poly", + "schemaId": "methods-category/mathematical/fapprx/ipol/poly", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Polynomial interpolation category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/fapprx/ipol/spline.json b/schema/methods_category/mathematical/fapprx/ipol/spline.json index 582a64b7b..857acba6d 100644 --- a/schema/methods_category/mathematical/fapprx/ipol/spline.json +++ b/schema/methods_category/mathematical/fapprx/ipol/spline.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/fapprx/ipol/category-spline", + "schemaId": "methods-category/mathematical/fapprx/ipol/spline", "$schema": "http://json-schema.org/draft-04/schema#", 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100644 --- a/schema/methods_category/mathematical/opt/diff/order1.json +++ b/schema/methods_category/mathematical/opt/diff/order1.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/opt/diff/category-order1", + "schemaId": "methods-category/mathematical/opt/diff/order1", "$schema": "http://json-schema.org/draft-04/schema#", "description": "First order algorithms for the optimization of differentiable functions", "allOf": [ diff --git a/schema/methods_category/mathematical/opt/diff/order2.json b/schema/methods_category/mathematical/opt/diff/order2.json index 101377b0c..aec345fc6 100644 --- a/schema/methods_category/mathematical/opt/diff/order2.json +++ b/schema/methods_category/mathematical/opt/diff/order2.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/opt/diff/category-order2", + "schemaId": "methods-category/mathematical/opt/diff/order2", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Second order algorithms for the optimization of differentiable 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b/schema/methods_category/mathematical/opt/root/iter.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/opt/root/category-iter", + "schemaId": "methods-category/mathematical/opt/root/iter", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Iterative method for root finding category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/regression.json b/schema/methods_category/mathematical/regression.json index 8c0d9a728..ba5c8b67d 100644 --- a/schema/methods_category/mathematical/regression.json +++ b/schema/methods_category/mathematical/regression.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/category-regression", + "schemaId": "methods-category/mathematical/regression", "$schema": "http://json-schema.org/draft-04/schema#", "title": "linear methods schema", "allOf": [ diff --git a/schema/methods_category/physical/qm.json b/schema/methods_category/physical/qm.json index 0d9d49367..b63ec6514 100644 --- a/schema/methods_category/physical/qm.json +++ b/schema/methods_category/physical/qm.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/category-qm", + "schemaId": "methods-category/physical/qm", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Quantum-Mechanical method category schema", "allOf": [ diff --git a/schema/methods_category/physical/qm/wf.json b/schema/methods_category/physical/qm/wf.json index 20e51a8df..292c0d925 100644 --- a/schema/methods_category/physical/qm/wf.json +++ b/schema/methods_category/physical/qm/wf.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/qm/category-wf", + "schemaId": "methods-category/physical/qm/wf", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Methods related to wave functions", "allOf": [ diff --git a/schema/methods_category/physical/qm/wf/ao.json b/schema/methods_category/physical/qm/wf/ao.json index 37048cf22..baf660e10 100644 --- a/schema/methods_category/physical/qm/wf/ao.json +++ b/schema/methods_category/physical/qm/wf/ao.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/qm/wf/category-ao", + "schemaId": "methods-category/physical/qm/wf/ao", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Approximating the electronic wave function with a atomic orbital basis", "allOf": [ diff --git a/schema/methods_category/physical/qm/wf/ao/dunning.json b/schema/methods_category/physical/qm/wf/ao/dunning.json index 19ac070eb..69ff966f8 100644 --- a/schema/methods_category/physical/qm/wf/ao/dunning.json +++ b/schema/methods_category/physical/qm/wf/ao/dunning.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/qm/wf/ao/category-dunning", + "schemaId": "methods-category/physical/qm/wf/ao/dunning", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Dunning correlation-consistent basis set category schema", "allOf": [ diff --git a/schema/methods_category/physical/qm/wf/ao/other.json b/schema/methods_category/physical/qm/wf/ao/other.json index 941470b6a..8583b0b6d 100644 --- a/schema/methods_category/physical/qm/wf/ao/other.json +++ b/schema/methods_category/physical/qm/wf/ao/other.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/qm/wf/ao/category-other", + "schemaId": "methods-category/physical/qm/wf/ao/other", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Other (neither Pople nor Dunning) basis set category schema", "allOf": [ diff --git a/schema/methods_category/physical/qm/wf/ao/pople.json b/schema/methods_category/physical/qm/wf/ao/pople.json index 09b7cd303..48dfe80d4 100644 --- a/schema/methods_category/physical/qm/wf/ao/pople.json +++ b/schema/methods_category/physical/qm/wf/ao/pople.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/qm/wf/ao/category-pople", + "schemaId": "methods-category/physical/qm/wf/ao/pople", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Pople basis set category schema", "allOf": [ diff --git a/schema/methods_category/physical/qm/wf/psp.json b/schema/methods_category/physical/qm/wf/psp.json index 7741771be..594e17eab 100644 --- a/schema/methods_category/physical/qm/wf/psp.json +++ b/schema/methods_category/physical/qm/wf/psp.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/qm/wf/category-psp", + "schemaId": "methods-category/physical/qm/wf/psp", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Pseudopotential category schema", "allOf": [ diff --git a/schema/methods_category/physical/qm/wf/pw.json b/schema/methods_category/physical/qm/wf/pw.json index 4c67cc43e..b54aff30e 100644 --- a/schema/methods_category/physical/qm/wf/pw.json +++ b/schema/methods_category/physical/qm/wf/pw.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/qm/wf/category-pw", + "schemaId": "methods-category/physical/qm/wf/pw", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Plane wave catgeory schema", "allOf": [ diff --git a/schema/methods_category/physical/qm/wf/smearing.json b/schema/methods_category/physical/qm/wf/smearing.json index e766f69c8..97ec26b58 100644 --- a/schema/methods_category/physical/qm/wf/smearing.json +++ b/schema/methods_category/physical/qm/wf/smearing.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/qm/wf/category-smearing", + "schemaId": "methods-category/physical/qm/wf/smearing", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Smearing methods category schema", "description": "Approximating Heaviside step function with smooth function", diff --git a/schema/methods_category/physical/qm/wf/tetrahedron.json b/schema/methods_category/physical/qm/wf/tetrahedron.json index ec9950ca1..f21394d53 100644 --- a/schema/methods_category/physical/qm/wf/tetrahedron.json +++ b/schema/methods_category/physical/qm/wf/tetrahedron.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/qm/wf/category-tetrahedron", + "schemaId": "methods-category/physical/qm/wf/tetrahedron", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Tetrahedron method for Brillouin zone integration category schema ", "allOf": [ diff --git a/schema/methods_directory/mathematical/cg.json b/schema/methods_directory/mathematical/cg.json index 87366f769..4bd73e39e 100644 --- a/schema/methods_directory/mathematical/cg.json +++ b/schema/methods_directory/mathematical/cg.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/opt/diff/ordern/cg", + "schemaId": "methods-directory/mathematical/cg", "$schema": "http://json-schema.org/draft-04/schema#", "description": "conjugate gradient method schema", "allOf": [ diff --git a/schema/methods_directory/mathematical/davidson.json b/schema/methods_directory/mathematical/davidson.json index 46463afcb..ad4059d8f 100644 --- a/schema/methods_directory/mathematical/davidson.json +++ b/schema/methods_directory/mathematical/davidson.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/linalg/diag/davidson", + "schemaId": "methods-directory/mathematical/davidson", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Davidson diagonalization method", "allOf": [ diff --git a/schema/methods_directory/mathematical/regression.json b/schema/methods_directory/mathematical/regression.json index f033dc867..b7bf53244 100644 --- a/schema/methods_directory/mathematical/regression.json +++ b/schema/methods_directory/mathematical/regression.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/regression", + "schemaId": "methods-directory/mathematical/regression", "$schema": "http://json-schema.org/draft-04/schema#", "title": "linear methods schema", "allOf": [ diff --git a/schema/methods_directory/mathematical/regression/data.json b/schema/methods_directory/mathematical/regression/data.json index e7bda2f7f..0decef45d 100644 --- a/schema/methods_directory/mathematical/regression/data.json +++ b/schema/methods_directory/mathematical/regression/data.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/regression/data", + "schemaId": "methods-directory/mathematical/regression/data", "$schema": "http://json-schema.org/draft-04/schema#", "title": "regression data", "type": "object", diff --git a/schema/methods_directory/mathematical/regression/dataset.json b/schema/methods_directory/mathematical/regression/dataset.json index b57257285..285c8b449 100644 --- a/schema/methods_directory/mathematical/regression/dataset.json +++ b/schema/methods_directory/mathematical/regression/dataset.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/regression/dataset", + "schemaId": "methods-directory/mathematical/regression/dataset", "$schema": "http://json-schema.org/draft-04/schema#", "description": "dataset for ml", "type": "object", diff --git a/schema/methods_directory/mathematical/regression/kernel_ridge/data_per_property.json b/schema/methods_directory/mathematical/regression/kernel_ridge/data_per_property.json index 122cbb0da..f7d84615e 100644 --- a/schema/methods_directory/mathematical/regression/kernel_ridge/data_per_property.json +++ b/schema/methods_directory/mathematical/regression/kernel_ridge/data_per_property.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/regression/kernel-ridge/data-per-property", + "schemaId": "methods-directory/mathematical/regression/kernel-ridge/data-per-property", "$schema": "http://json-schema.org/draft-04/schema#", "title": "linear regression parameters schema", "properties": { diff --git a/schema/methods_directory/mathematical/regression/linear/data_per_property.json b/schema/methods_directory/mathematical/regression/linear/data_per_property.json index 46ed05be9..ed00d68be 100644 --- a/schema/methods_directory/mathematical/regression/linear/data_per_property.json +++ b/schema/methods_directory/mathematical/regression/linear/data_per_property.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/regression/linear/data-per-property", + "schemaId": "methods-directory/mathematical/regression/linear/data-per-property", "$schema": "http://json-schema.org/draft-04/schema#", "title": "linear regression parameters schema", "properties": { diff --git a/schema/methods_directory/mathematical/regression/per_feature_item.json b/schema/methods_directory/mathematical/regression/per_feature_item.json index dcc02a14c..3b9a45d44 100644 --- a/schema/methods_directory/mathematical/regression/per_feature_item.json +++ b/schema/methods_directory/mathematical/regression/per_feature_item.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/regression/kernel-ridge/data-per-property", + "schemaId": "methods-directory/mathematical/regression/per-feature-item", "$schema": "http://json-schema.org/draft-04/schema#", "title": "per-feature (property used for training the ML method/model) parameters schema", "properties": { diff --git a/schema/methods_directory/mathematical/regression/precision.json b/schema/methods_directory/mathematical/regression/precision.json index 983baea8a..ec0eb3045 100644 --- a/schema/methods_directory/mathematical/regression/precision.json +++ b/schema/methods_directory/mathematical/regression/precision.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/regression/precision", + "schemaId": "methods-directory/mathematical/regression/precision", "$schema": "http://json-schema.org/draft-04/schema#", "title": "regression precision", "type": "object", diff --git a/schema/methods_directory/mathematical/regression/precision_per_property.json b/schema/methods_directory/mathematical/regression/precision_per_property.json index a8b0f549d..2170506d9 100644 --- a/schema/methods_directory/mathematical/regression/precision_per_property.json +++ b/schema/methods_directory/mathematical/regression/precision_per_property.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/regression/precision", + "schemaId": "methods-directory/mathematical/regression/precision-per-property", "$schema": "http://json-schema.org/draft-04/schema#", "title": "regression precision per property schema", "type": "object", diff --git a/schema/methods_directory/physical/ao/dunning.json b/schema/methods_directory/physical/ao/dunning.json index 7e42acc31..92a358d41 100644 --- a/schema/methods_directory/physical/ao/dunning.json +++ b/schema/methods_directory/physical/ao/dunning.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/qm/wf/ao/dunning", + "schemaId": "methods-directory/physical/ao/dunning", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Dunning correlation-consistent basis set unit method", "allOf": [ diff --git a/schema/methods_directory/physical/ao/other.json b/schema/methods_directory/physical/ao/other.json index 18bd21649..409bd1fc8 100644 --- a/schema/methods_directory/physical/ao/other.json +++ b/schema/methods_directory/physical/ao/other.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/qm/wf/ao/other", + "schemaId": "methods-directory/physical/ao/other", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Other (neither Pople nor Dunning) basis set unit method", "allOf": [ diff --git a/schema/methods_directory/physical/ao/pople.json b/schema/methods_directory/physical/ao/pople.json index 646ee5521..4b68ccc68 100644 --- a/schema/methods_directory/physical/ao/pople.json +++ b/schema/methods_directory/physical/ao/pople.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/qm/wf/ao/pople", + "schemaId": "methods-directory/physical/ao/pople", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Pople basis set unit method", "allOf": [ diff --git a/schema/methods_directory/physical/psp.json b/schema/methods_directory/physical/psp.json index 0fe51d9da..9f9bf4b93 100644 --- a/schema/methods_directory/physical/psp.json +++ b/schema/methods_directory/physical/psp.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/qm/wf/psp", + "schemaId": "methods-directory/physical/psp", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Pseudopotential unit method schema", "description": "Core-valence separation by means of pseudopotentials (effective potential)", diff --git a/schema/methods_directory/physical/psp/file.json b/schema/methods_directory/physical/psp/file.json index b6394a4e4..3a3136fad 100644 --- a/schema/methods_directory/physical/psp/file.json +++ b/schema/methods_directory/physical/psp/file.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/qm/wf/psp/file", + "schemaId": "methods-directory/physical/psp/file", "$schema": "http://json-schema.org/draft-04/schema#", "title": "pseudopotential file schema", "properties": { diff --git a/schema/methods_directory/physical/pw.json b/schema/methods_directory/physical/pw.json index 6b651cbbb..c92cd1d4c 100644 --- a/schema/methods_directory/physical/pw.json +++ b/schema/methods_directory/physical/pw.json @@ -1,11 +1,11 @@ { - "schemaId": "methods-directory/qm/wf/pw", + "schemaId": "methods-directory/physical/pw", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Plane wave method unit schema", "description": "Approximating the electronic wave function with a plane wave basis", "allOf": [ { - "$ref": "../../method/unit_method.json" + "$ref": "../../method/unit_method.json" } ], "properties": { diff --git a/schema/methods_directory/physical/smearing.json b/schema/methods_directory/physical/smearing.json index d2a7e2fed..f928b76f0 100644 --- a/schema/methods_directory/physical/smearing.json +++ b/schema/methods_directory/physical/smearing.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/qm/wf/smearing", + "schemaId": "methods-directory/physical/smearing", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Smearing methods schema for partial occupancies (Brillouin zone integration for metals)", "description": "Approximating Heaviside step function with smooth function", diff --git a/schema/methods_directory/physical/tetrahedron.json b/schema/methods_directory/physical/tetrahedron.json index 4d28ceadc..f2d053220 100644 --- a/schema/methods_directory/physical/tetrahedron.json +++ b/schema/methods_directory/physical/tetrahedron.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/qm/wf/tetrahedron", + "schemaId": "methods-directory/physical/tetrahedron", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Tetrahedron method (Brillouin zone integration) schema ", "allOf": [ From a7b15ef29c763c4a502406a4cabdc7d664d5712f Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Fri, 5 May 2023 10:38:31 -0700 Subject: [PATCH 083/135] docs: add explanation for javascript scripts --- README.md | 30 +++++--------------------- src/js/scripts/createEnumsFromYaml.mjs | 6 ++++++ 2 files changed, 11 insertions(+), 25 deletions(-) diff --git a/README.md b/README.md index 6cd8a345b..8a8f7409e 100644 --- a/README.md +++ b/README.md @@ -3,25 +3,20 @@ [![License: Apache](https://img.shields.io/badge/License-Apache-blue.svg)](https://www.apache.org/licenses/LICENSE-2.0) # ESSE - Essential Source of Schemas and Examples (ESSE) contains data formats and associated examples specifically designed for digital materials science (see refs. [1, 2](#links) below). ## Installation - ESSE can be used as a Node.js or Python package on the server side. ### Python - ESSE is compatible with Python 3.6+. It can be installed as a Python package either via PyPI or the repository as below. #### PyPI - ```bash pip install esse ``` #### Repository - ```bash virtualenv .venv source .venv/bin/activate @@ -29,26 +24,21 @@ pip install -e PATH_TO_ESSE_REPOSITORY ``` ### Node - ESSE can be installed as a Node.js package either via NPM or the repository as below. #### NPM - ```bash npm install @exabyte-io/esse.js ``` #### Repository - Add `"esse-js": "file:PATH_TO_ESSE_REPOSITORY"` to `package.json`. ## Usage - ESSE contains separate but equivalent interfaces for Python and Javascript. The package provides `ESSE` class that can be initialized and used as below. ### Python - ```python from esse import ESSE @@ -57,7 +47,6 @@ schema = es.get_schema_by_id("material") ``` ### Node - ```javascript import {ESSE} from "esse-js"; @@ -66,42 +55,36 @@ const schema = es.getSchemaById("material"); ``` ## Structure - ESSE contains 3 main directories, [schema](schema), [example](example) and [src](src) outlined below. ### Schema - The schema directory contains the schemas specifying the rules to structure data. A set of core schemas, outlined below, are defined to facilitate the schema modularity. #### Primitive - [Primitive](schema/core/primitive) directory contains a set of custom primitives that extends default standard primitive types allowed by schema, such as String and Number. Primitives are solely defined by the default primitives and can not be re-constructed from each other. #### Abstract - [Abstract](schema/core/abstract) directory contains unit-less schemas that are constructed from default and custom primitives. #### Reusable - [Reusable](schema/core/reusable) directory contains the schemas that are widely used in other schemas to avoid duplication, constructed from the abstract and primitive schemas. #### Reference - [Reference](schema/core/reference) directory contains the schemas defining the rules to structure the references to data sources. ### Example - This directory contains the examples formed according to the schemas and implements the same directory structure as the schema directory. -Note: A list of DFT unit functionals (`dft_unit_functionals.json`) is generated during the Python test from the corresponding prototype file (`dft_unit_functionals_proto.json`). - ### src - This directory contains Python and Javascript interfaces implementing the functionality to access and validate schemas and examples. -## Tests +### Scripts +The JavaScript interface contains the following scripts: + - run `node setSchemaIds.mjs` to generate schema ids based on the schema file path. + - run `node createEnumsFromYaml.mjs` to convert `enum_options.yml` to JSON suitable for reference inside schemas. +## Tests Execute the following command from the root directory of this repository to run the tests. The script will run both Javascript and Python tests in which examples are validated against the corresponding schemas. ```bash @@ -110,17 +93,14 @@ bash run-tests.sh The script has been tested with node.js v12.16.3 and v8.17.0 as well as Python version 2.7 (up to version 2.3.0) and 3.6+ (for version 2020.10.19 and later). ## Contribution - This repository is an [open-source](LICENSE.md) work-in-progress and we welcome contributions. We suggest forking this repository and introducing the adjustments there, the changes in the fork can further be considered for merging into this repository as it is commonly done on Github (see [3](#links) below). ## Best Practices - - Use unique IDs for schemas. One can run `sh refactor.sh` to automatically set the IDs and reformat examples. - Do not use circular references in the schemas, instead leave the type as object and add explanation to description. ## Links - 1: [Data-centric online ecosystem for digital materials science](https://arxiv.org/pdf/1902.10838.pdf) 2: [CateCom: A Practical Data-Centric Approach to Categorization of Computational Models](https://pubs.acs.org/doi/abs/10.1021/acs.jcim.2c00112) diff --git a/src/js/scripts/createEnumsFromYaml.mjs b/src/js/scripts/createEnumsFromYaml.mjs index 4ffe91ab2..80ff24ffb 100644 --- a/src/js/scripts/createEnumsFromYaml.mjs +++ b/src/js/scripts/createEnumsFromYaml.mjs @@ -4,6 +4,12 @@ import yaml from "js-yaml"; import path from "path"; import lodash from "lodash"; +/** + * We use YAML files to list enum options which need to be reused in other places. + * The format also allows for additional context to the often shortened slugs, such as DOIs. + * This script converts the enum lists to JSON files for $ref blocks inside schemas. + */ + const SCHEMA_DIR = "../../../schema/"; function walkDir(dir, callback) { From dc697b96a2db194e2d9d01d7522edd2487bac584 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Fri, 5 May 2023 15:16:20 -0700 Subject: [PATCH 084/135] chore: use enum options for method categories --- .../methods_category/mathematical/diff.json | 7 +-- .../mathematical/diff/enum_options.json | 7 +++ .../mathematical/diff/enum_options.yml | 3 ++ .../mathematical/diff/fd.json | 7 +-- .../methods_category/mathematical/discr.json | 7 +-- .../mathematical/discr/enum_options.json | 7 +++ .../mathematical/discr/enum_options.yml | 3 ++ .../mathematical/discr/mesh.json | 7 +-- .../mathematical/discr/mesh/enum_options.json | 17 +++++++ .../mathematical/discr/mesh/enum_options.yml | 7 +++ .../mathematical/discr/mesh/hybrid.json | 7 +-- .../mathematical/discr/mesh/nstruct.json | 7 +-- .../mathematical/discr/mesh/struct.json | 7 +-- .../discr/mesh/struct/cartesian.json | 7 +-- .../discr/mesh/struct/enum_options.json | 7 +++ .../discr/mesh/struct/enum_options.yml | 3 ++ .../mathematical/enum_options.json | 44 +++++++++++++++++++ .../mathematical/enum_options.yml | 22 ++++++++++ .../methods_category/mathematical/fapprx.json | 7 +-- .../mathematical/fapprx/basisexp.json | 7 +-- .../mathematical/fapprx/enum_options.json | 12 +++++ .../mathematical/fapprx/enum_options.yml | 5 +++ .../mathematical/fapprx/ipol.json | 7 +-- .../fapprx/ipol/enum_options.json | 17 +++++++ .../mathematical/fapprx/ipol/enum_options.yml | 7 +++ .../mathematical/fapprx/ipol/lin.json | 7 +-- .../mathematical/fapprx/ipol/poly.json | 7 +-- .../mathematical/fapprx/ipol/spline.json | 7 +-- .../methods_category/mathematical/intgr.json | 7 +-- .../mathematical/intgr/analytic.json | 9 +--- .../intgr/analytic/enum_options.json | 19 ++++++++ .../intgr/analytic/enum_options.yml | 14 ++++++ .../mathematical/intgr/analytic/volume.json | 42 +----------------- .../mathematical/intgr/diffeq.json | 7 +-- .../intgr/diffeq/enum_options.json | 12 +++++ .../intgr/diffeq/enum_options.yml | 5 +++ .../mathematical/intgr/diffeq/order1.json | 7 +-- .../mathematical/intgr/diffeq/order2.json | 7 +-- .../mathematical/intgr/enum_options.json | 22 ++++++++++ .../mathematical/intgr/enum_options.yml | 9 ++++ .../mathematical/intgr/numquad.json | 7 +-- .../intgr/numquad/enum_options.json | 12 +++++ .../intgr/numquad/enum_options.yml | 5 +++ .../mathematical/intgr/numquad/gauss.json | 7 +-- .../mathematical/intgr/numquad/newcot.json | 7 +-- .../mathematical/intgr/transf.json | 7 +-- .../intgr/transf/enum_options.json | 7 +++ .../intgr/transf/enum_options.yml | 3 ++ .../mathematical/intgr/transf/fourier.json | 7 +-- .../methods_category/mathematical/linalg.json | 7 +-- .../mathematical/linalg/dcomp.json | 9 +--- .../mathematical/linalg/diag.json | 7 +-- .../mathematical/linalg/diag/davidson.json | 7 +-- .../linalg/diag/enum_options.json | 7 +++ .../mathematical/linalg/diag/enum_options.yml | 3 ++ .../mathematical/linalg/enum_options.json | 22 ++++++++++ .../mathematical/linalg/enum_options.yml | 9 ++++ .../mathematical/linalg/lintra.json | 7 +-- .../mathematical/linalg/matf.json | 7 +-- schema/methods_category/mathematical/opt.json | 7 +-- .../mathematical/opt/diff.json | 7 +-- .../mathematical/opt/diff/bracket.json | 7 +-- .../mathematical/opt/diff/enum_options.json | 27 ++++++++++++ .../mathematical/opt/diff/enum_options.yml | 11 +++++ .../mathematical/opt/diff/local.json | 7 +-- .../mathematical/opt/diff/order1.json | 7 +-- .../mathematical/opt/diff/order2.json | 7 +-- .../mathematical/opt/diff/ordern.json | 7 +-- .../mathematical/opt/diff/ordern/cg.json | 7 +-- .../opt/diff/ordern/enum_options.json | 7 +++ .../opt/diff/ordern/enum_options.yml | 3 ++ .../mathematical/opt/enum_options.json | 17 +++++++ .../mathematical/opt/enum_options.yml | 7 +++ .../mathematical/opt/ndiff.json | 7 +-- .../mathematical/opt/ndiff/direct.json | 7 +-- .../mathematical/opt/ndiff/enum_options.json | 17 +++++++ .../mathematical/opt/ndiff/enum_options.yml | 7 +++ .../mathematical/opt/ndiff/pop.json | 7 +-- .../mathematical/opt/ndiff/stoch.json | 7 +-- .../mathematical/opt/root.json | 7 +-- .../mathematical/opt/root/bracket.json | 7 +-- .../mathematical/opt/root/enum_options.json | 12 +++++ .../mathematical/opt/root/enum_options.yml | 5 +++ .../mathematical/opt/root/iter.json | 7 +-- .../mathematical/regression.json | 10 +---- .../physical/enum_options.json | 7 +++ .../physical/enum_options.yml | 3 ++ schema/methods_category/physical/qm.json | 5 +-- .../physical/qm/enum_options.json | 7 +++ .../physical/qm/enum_options.yml | 3 ++ schema/methods_category/physical/qm/wf.json | 5 +-- .../physical/qm/wf/enum_options.json | 10 +++++ .../physical/qm/wf/enum_options.yml | 14 ++++-- .../methods_category/physical/qm/wf/pw.json | 8 +--- .../physical/qm/wf/smearing.json | 5 +-- .../physical/qm/wf/tetrahedron.json | 5 +-- 96 files changed, 520 insertions(+), 346 deletions(-) create mode 100644 schema/methods_category/mathematical/diff/enum_options.json create mode 100644 schema/methods_category/mathematical/diff/enum_options.yml create mode 100644 schema/methods_category/mathematical/discr/enum_options.json create mode 100644 schema/methods_category/mathematical/discr/enum_options.yml create mode 100644 schema/methods_category/mathematical/discr/mesh/enum_options.json create mode 100644 schema/methods_category/mathematical/discr/mesh/enum_options.yml create mode 100644 schema/methods_category/mathematical/discr/mesh/struct/enum_options.json create mode 100644 schema/methods_category/mathematical/discr/mesh/struct/enum_options.yml create mode 100644 schema/methods_category/mathematical/enum_options.json create mode 100644 schema/methods_category/mathematical/enum_options.yml create mode 100644 schema/methods_category/mathematical/fapprx/enum_options.json create mode 100644 schema/methods_category/mathematical/fapprx/enum_options.yml create mode 100644 schema/methods_category/mathematical/fapprx/ipol/enum_options.json create mode 100644 schema/methods_category/mathematical/fapprx/ipol/enum_options.yml create mode 100644 schema/methods_category/mathematical/intgr/analytic/enum_options.json create mode 100644 schema/methods_category/mathematical/intgr/analytic/enum_options.yml create mode 100644 schema/methods_category/mathematical/intgr/diffeq/enum_options.json create mode 100644 schema/methods_category/mathematical/intgr/diffeq/enum_options.yml create mode 100644 schema/methods_category/mathematical/intgr/enum_options.json create mode 100644 schema/methods_category/mathematical/intgr/enum_options.yml create mode 100644 schema/methods_category/mathematical/intgr/numquad/enum_options.json create mode 100644 schema/methods_category/mathematical/intgr/numquad/enum_options.yml create mode 100644 schema/methods_category/mathematical/intgr/transf/enum_options.json create mode 100644 schema/methods_category/mathematical/intgr/transf/enum_options.yml create mode 100644 schema/methods_category/mathematical/linalg/diag/enum_options.json create mode 100644 schema/methods_category/mathematical/linalg/diag/enum_options.yml create mode 100644 schema/methods_category/mathematical/linalg/enum_options.json create mode 100644 schema/methods_category/mathematical/linalg/enum_options.yml create mode 100644 schema/methods_category/mathematical/opt/diff/enum_options.json create mode 100644 schema/methods_category/mathematical/opt/diff/enum_options.yml create mode 100644 schema/methods_category/mathematical/opt/diff/ordern/enum_options.json create mode 100644 schema/methods_category/mathematical/opt/diff/ordern/enum_options.yml create mode 100644 schema/methods_category/mathematical/opt/enum_options.json create mode 100644 schema/methods_category/mathematical/opt/enum_options.yml create mode 100644 schema/methods_category/mathematical/opt/ndiff/enum_options.json create mode 100644 schema/methods_category/mathematical/opt/ndiff/enum_options.yml create mode 100644 schema/methods_category/mathematical/opt/root/enum_options.json create mode 100644 schema/methods_category/mathematical/opt/root/enum_options.yml create mode 100644 schema/methods_category/physical/enum_options.json create mode 100644 schema/methods_category/physical/enum_options.yml create mode 100644 schema/methods_category/physical/qm/enum_options.json create mode 100644 schema/methods_category/physical/qm/enum_options.yml diff --git a/schema/methods_category/mathematical/diff.json b/schema/methods_category/mathematical/diff.json index f266f7091..4dac857af 100644 --- a/schema/methods_category/mathematical/diff.json +++ b/schema/methods_category/mathematical/diff.json @@ -9,12 +9,7 @@ ], "properties": { "tier1": { - "enum": [ - { - "name": "Differentiation", - "slug": "diff" - } - ] + "$ref": "enum_options.json#/differentiation" } } } diff --git a/schema/methods_category/mathematical/diff/enum_options.json b/schema/methods_category/mathematical/diff/enum_options.json new file mode 100644 index 000000000..502c001e8 --- /dev/null +++ b/schema/methods_category/mathematical/diff/enum_options.json @@ -0,0 +1,7 @@ +{ + "finiteDifference": { + "enum": [ + "fd" + ] + } +} diff --git a/schema/methods_category/mathematical/diff/enum_options.yml b/schema/methods_category/mathematical/diff/enum_options.yml new file mode 100644 index 000000000..0216d4ad2 --- /dev/null +++ b/schema/methods_category/mathematical/diff/enum_options.yml @@ -0,0 +1,3 @@ +# --- Tier2 enum slugs: Differentiation --- +finiteDifference: + - fd # Finite-difference methods, e.g. three-point central difference formula diff --git a/schema/methods_category/mathematical/diff/fd.json b/schema/methods_category/mathematical/diff/fd.json index 91c1d5302..a257ca780 100644 --- a/schema/methods_category/mathematical/diff/fd.json +++ b/schema/methods_category/mathematical/diff/fd.json @@ -9,12 +9,7 @@ ], "properties": { "tier2": { - "enum": [ - { - "name": "Finite Differences", - "slug": "fd" - } - ] + "$ref": "enum_options.json#/finiteDifference" } } } diff --git a/schema/methods_category/mathematical/discr.json b/schema/methods_category/mathematical/discr.json index b2380a870..562de4474 100644 --- a/schema/methods_category/mathematical/discr.json +++ b/schema/methods_category/mathematical/discr.json @@ -9,12 +9,7 @@ ], "properties": { "tier1": { - "enum": [ - { - "name": "Discretization", - "slug": "discr" - } - ] + "$ref": "enum_options.json#/discretization" } } } diff --git a/schema/methods_category/mathematical/discr/enum_options.json b/schema/methods_category/mathematical/discr/enum_options.json new file mode 100644 index 000000000..3ead54464 --- /dev/null +++ b/schema/methods_category/mathematical/discr/enum_options.json @@ -0,0 +1,7 @@ +{ + "meshing": { + "enum": [ + "mesh" + ] + } +} diff --git a/schema/methods_category/mathematical/discr/enum_options.yml b/schema/methods_category/mathematical/discr/enum_options.yml new file mode 100644 index 000000000..71a815230 --- /dev/null +++ b/schema/methods_category/mathematical/discr/enum_options.yml @@ -0,0 +1,3 @@ +# --- Tier 2 enum slugs: Discretization --- +meshing: + - mesh # Meshing category diff --git a/schema/methods_category/mathematical/discr/mesh.json b/schema/methods_category/mathematical/discr/mesh.json index 237245eb7..09f15c817 100644 --- a/schema/methods_category/mathematical/discr/mesh.json +++ b/schema/methods_category/mathematical/discr/mesh.json @@ -9,12 +9,7 @@ ], "properties": { "tier2": { - "enum": [ - { - "name": "Meshing", - "slug": "mesh" - } - ] + "$ref": "enum_options.json#/meshing" } } } diff --git a/schema/methods_category/mathematical/discr/mesh/enum_options.json b/schema/methods_category/mathematical/discr/mesh/enum_options.json new file mode 100644 index 000000000..0c1d64696 --- /dev/null +++ b/schema/methods_category/mathematical/discr/mesh/enum_options.json @@ -0,0 +1,17 @@ +{ + "hybridMesh": { + "enum": [ + "hybrid" + ] + }, + "unstructuredMesh": { + "enum": [ + "nstruct" + ] + }, + "structuredMesh": { + "enum": [ + "struct" + ] + } +} diff --git a/schema/methods_category/mathematical/discr/mesh/enum_options.yml b/schema/methods_category/mathematical/discr/mesh/enum_options.yml new file mode 100644 index 000000000..e79ac2204 --- /dev/null +++ b/schema/methods_category/mathematical/discr/mesh/enum_options.yml @@ -0,0 +1,7 @@ +# --- Tier 3 enum slugs: Meshing --- +hybridMesh: + - hybrid # Hybrid meshing category +unstructuredMesh: + - nstruct # Unstructured meshing category +structuredMesh: + - struct # Structured meshing category diff --git a/schema/methods_category/mathematical/discr/mesh/hybrid.json b/schema/methods_category/mathematical/discr/mesh/hybrid.json index 5d59c56b9..7d5222fb9 100644 --- a/schema/methods_category/mathematical/discr/mesh/hybrid.json +++ b/schema/methods_category/mathematical/discr/mesh/hybrid.json @@ -9,12 +9,7 @@ ], "properties": { "tier3": { - "enum": [ - { - "name": "Hybrid Mesh", - "slug": "hybrid" - } - ] + "$ref": "enum_options.json#/hybridMesh" } } } diff --git a/schema/methods_category/mathematical/discr/mesh/nstruct.json b/schema/methods_category/mathematical/discr/mesh/nstruct.json index 6952f7ecf..11321ee5f 100644 --- a/schema/methods_category/mathematical/discr/mesh/nstruct.json +++ b/schema/methods_category/mathematical/discr/mesh/nstruct.json @@ -9,12 +9,7 @@ ], "properties": { "tier3": { - "enum": [ - { - "name": "Unstructured Mesh", - "slug": "nstruct" - } - ] + "$ref": "enum_options.json#/unstructuredMesh" } } } diff --git a/schema/methods_category/mathematical/discr/mesh/struct.json b/schema/methods_category/mathematical/discr/mesh/struct.json index 0e07f3cb8..7a69bb012 100644 --- a/schema/methods_category/mathematical/discr/mesh/struct.json +++ b/schema/methods_category/mathematical/discr/mesh/struct.json @@ -9,12 +9,7 @@ ], "properties": { "tier3": { - "enum": [ - { - "name": "Structured Mesh", - "slug": "struct" - } - ] + "$ref": "enum_options.json#/structuredMesh" } } } diff --git a/schema/methods_category/mathematical/discr/mesh/struct/cartesian.json b/schema/methods_category/mathematical/discr/mesh/struct/cartesian.json index ae6ed4cc5..50ca924ec 100644 --- a/schema/methods_category/mathematical/discr/mesh/struct/cartesian.json +++ b/schema/methods_category/mathematical/discr/mesh/struct/cartesian.json @@ -9,12 +9,7 @@ ], "properties": { "type": { - "enum": [ - { - "name": "Cartesian Grid", - "slug": "cartesian" - } - ] + "$ref": "enum_options.json#/cartesian" } } } diff --git a/schema/methods_category/mathematical/discr/mesh/struct/enum_options.json b/schema/methods_category/mathematical/discr/mesh/struct/enum_options.json new file mode 100644 index 000000000..fbbba64e6 --- /dev/null +++ b/schema/methods_category/mathematical/discr/mesh/struct/enum_options.json @@ -0,0 +1,7 @@ +{ + "cartesian": { + "enum": [ + "cartesian" + ] + } +} diff --git a/schema/methods_category/mathematical/discr/mesh/struct/enum_options.yml b/schema/methods_category/mathematical/discr/mesh/struct/enum_options.yml new file mode 100644 index 000000000..c4416ccf6 --- /dev/null +++ b/schema/methods_category/mathematical/discr/mesh/struct/enum_options.yml @@ -0,0 +1,3 @@ +# --- Type enum slugs: Structured Mesh --- +cartesian: + - cartesian # Cartesian grid diff --git a/schema/methods_category/mathematical/enum_options.json b/schema/methods_category/mathematical/enum_options.json new file mode 100644 index 000000000..3eff75f70 --- /dev/null +++ b/schema/methods_category/mathematical/enum_options.json @@ -0,0 +1,44 @@ +{ + "differentiation": { + "enum": [ + "diff" + ] + }, + "discretization": { + "enum": [ + "discr" + ] + }, + "functionApproximation": { + "enum": [ + "fapprx" + ] + }, + "integration": { + "enum": [ + "intgr" + ] + }, + "linearAlgebra": { + "enum": [ + "linalg" + ] + }, + "optimization": { + "enum": [ + "opt" + ] + }, + "regressionTypes": { + "enum": [ + "linear", + "kernel_ridge" + ] + }, + "regressionSubtypes": { + "enum": [ + "least_squares", + "ridge" + ] + } +} diff --git a/schema/methods_category/mathematical/enum_options.yml b/schema/methods_category/mathematical/enum_options.yml new file mode 100644 index 000000000..cddd9eb49 --- /dev/null +++ b/schema/methods_category/mathematical/enum_options.yml @@ -0,0 +1,22 @@ +# --- Tier 1 enum slugs --- +differentiation: + - diff +discretization: + - discr +functionApproximation: + - fapprx +integration: + - intgr +linearAlgebra: + - linalg +optimization: + - opt + +# --- ExabyteML regression types and subtypes --- +# TODO: find suitable categories and adjust exabyteML +regressionTypes: + - linear + - kernel_ridge +regressionSubtypes: + - least_squares + - ridge diff --git a/schema/methods_category/mathematical/fapprx.json b/schema/methods_category/mathematical/fapprx.json index aa08d4401..330f4c791 100644 --- a/schema/methods_category/mathematical/fapprx.json +++ b/schema/methods_category/mathematical/fapprx.json @@ -9,12 +9,7 @@ ], "properties": { "tier1": { - "enum": [ - { - "name": "Function Approximation", - "slug": "fapprx" - } - ] + "$ref": "enum_options.json#/functionApproximation" } } } diff --git a/schema/methods_category/mathematical/fapprx/basisexp.json b/schema/methods_category/mathematical/fapprx/basisexp.json index 36b41fb63..e12c60b67 100644 --- a/schema/methods_category/mathematical/fapprx/basisexp.json +++ b/schema/methods_category/mathematical/fapprx/basisexp.json @@ -9,12 +9,7 @@ ], "properties": { "tier2": { - "enum": [ - { - "name": "Basis Expansion", - "slug": "basisexp" - } - ] + "$ref": "enum_options.json#/basisExpansion" } } } diff --git a/schema/methods_category/mathematical/fapprx/enum_options.json b/schema/methods_category/mathematical/fapprx/enum_options.json new file mode 100644 index 000000000..839f2e095 --- /dev/null +++ b/schema/methods_category/mathematical/fapprx/enum_options.json @@ -0,0 +1,12 @@ +{ + "basisExpansion": { + "enum": [ + "basisExp" + ] + }, + "interpolation": { + "enum": [ + "ipol" + ] + } +} diff --git a/schema/methods_category/mathematical/fapprx/enum_options.yml b/schema/methods_category/mathematical/fapprx/enum_options.yml new file mode 100644 index 000000000..10ba44b84 --- /dev/null +++ b/schema/methods_category/mathematical/fapprx/enum_options.yml @@ -0,0 +1,5 @@ +# --- Tier 2 enum slugs: Function approximation --- +basisExpansion: + - basisExp # basis expansion category +interpolation: + - ipol # interpolation category diff --git a/schema/methods_category/mathematical/fapprx/ipol.json b/schema/methods_category/mathematical/fapprx/ipol.json index 3e3b77bdb..979c71674 100644 --- a/schema/methods_category/mathematical/fapprx/ipol.json +++ b/schema/methods_category/mathematical/fapprx/ipol.json @@ -9,12 +9,7 @@ ], "properties": { "tier2": { - "enum": [ - { - "name": "Interpolation", - "slug": "ipol" - } - ] + "$ref": "enum_options.json#/interpolation" } } } diff --git a/schema/methods_category/mathematical/fapprx/ipol/enum_options.json b/schema/methods_category/mathematical/fapprx/ipol/enum_options.json new file mode 100644 index 000000000..989c3382d --- /dev/null +++ b/schema/methods_category/mathematical/fapprx/ipol/enum_options.json @@ -0,0 +1,17 @@ +{ + "linear": { + "enum": [ + "lin" + ] + }, + "polynomial": { + "enum": [ + "poly" + ] + }, + "spline": { + "enum": [ + "spline" + ] + } +} diff --git a/schema/methods_category/mathematical/fapprx/ipol/enum_options.yml b/schema/methods_category/mathematical/fapprx/ipol/enum_options.yml new file mode 100644 index 000000000..1c8420ff8 --- /dev/null +++ b/schema/methods_category/mathematical/fapprx/ipol/enum_options.yml @@ -0,0 +1,7 @@ +# --- Tier 3 enum slugs: Interpolation methods --- +linear: + - lin # Linear interpolation methods +polynomial: + - poly # Polynomial interpolation methods, e.g. Lagrange polynomials +spline: + - spline # Spline interpolation, e.g. Cubic Hermite spline diff --git a/schema/methods_category/mathematical/fapprx/ipol/lin.json b/schema/methods_category/mathematical/fapprx/ipol/lin.json index b81bc61ee..c96b87066 100644 --- a/schema/methods_category/mathematical/fapprx/ipol/lin.json +++ b/schema/methods_category/mathematical/fapprx/ipol/lin.json @@ -9,12 +9,7 @@ ], "properties": { "tier3": { - "enum": [ - { - "name": "Linear Interpolation", - "slug": "lin" - } - ] + "$ref": "enum_options.json#/linear" } } } diff --git a/schema/methods_category/mathematical/fapprx/ipol/poly.json b/schema/methods_category/mathematical/fapprx/ipol/poly.json index aa87e3720..6cb78da7e 100644 --- a/schema/methods_category/mathematical/fapprx/ipol/poly.json +++ b/schema/methods_category/mathematical/fapprx/ipol/poly.json @@ -9,12 +9,7 @@ ], "properties": { "tier3": { - "enum": [ - { - "name": "Polynomial Interpolation", - "slug": "poly" - } - ] + "$ref": "enum_options.json#/polynomial" } } } diff --git a/schema/methods_category/mathematical/fapprx/ipol/spline.json b/schema/methods_category/mathematical/fapprx/ipol/spline.json index 857acba6d..39774727d 100644 --- a/schema/methods_category/mathematical/fapprx/ipol/spline.json +++ b/schema/methods_category/mathematical/fapprx/ipol/spline.json @@ -9,12 +9,7 @@ ], "properties": { "tier3": { - "enum": [ - { - "name": "Spline Interpolation", - "slug": "spline" - } - ] + "$ref": "enum_options.json#/spline" } } } diff --git a/schema/methods_category/mathematical/intgr.json b/schema/methods_category/mathematical/intgr.json index c2ccbb530..9ff778ddf 100644 --- a/schema/methods_category/mathematical/intgr.json +++ b/schema/methods_category/mathematical/intgr.json @@ -9,12 +9,7 @@ ], "properties": { "tier1": { - "enum": [ - { - "name": "Integration", - "slug": "intgr" - } - ] + "$ref": "enum_options.json#/integration" } } } diff --git a/schema/methods_category/mathematical/intgr/analytic.json b/schema/methods_category/mathematical/intgr/analytic.json index ff98ed4df..e8e59c288 100644 --- a/schema/methods_category/mathematical/intgr/analytic.json +++ b/schema/methods_category/mathematical/intgr/analytic.json @@ -1,7 +1,7 @@ { "schemaId": "methods-category/mathematical/intgr/analytic", "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Gaussian quadrature rules", + "description": "Analytic integral category schema", "allOf": [ { "$ref": "../intgr.json" @@ -9,12 +9,7 @@ ], "properties": { "tier2": { - "enum": [ - { - "name": "Analytic Integral", - "slug": "analytic" - } - ] + "$ref": "enum_options.json#/analytic" } } } diff --git a/schema/methods_category/mathematical/intgr/analytic/enum_options.json b/schema/methods_category/mathematical/intgr/analytic/enum_options.json new file mode 100644 index 000000000..ad658411d --- /dev/null +++ b/schema/methods_category/mathematical/intgr/analytic/enum_options.json @@ -0,0 +1,19 @@ +{ + "volume": { + "enum": [ + "volume" + ] + }, + "volumeSubtypes": { + "enum": [ + "sphere", + "cube", + "rect-prism", + "tri-prism", + "cylinder", + "cone", + "tetrahedron", + "sq-pyr" + ] + } +} diff --git a/schema/methods_category/mathematical/intgr/analytic/enum_options.yml b/schema/methods_category/mathematical/intgr/analytic/enum_options.yml new file mode 100644 index 000000000..7088ac90e --- /dev/null +++ b/schema/methods_category/mathematical/intgr/analytic/enum_options.yml @@ -0,0 +1,14 @@ +# --- Type enum slugs: Analytic integrals --- +volume: + - volume + +# --- SubType enum slugs: Analytic volume integrals --- +volumeSubtypes: + - sphere # Sphere + - cube # Cube + - rect-prism # Rectangular Prism + - tri-prism # Triangular Prism + - cylinder # Cylinder + - cone # Cone + - tetrahedron # Tetrahedron + - sq-pyr # Square Pyramid diff --git a/schema/methods_category/mathematical/intgr/analytic/volume.json b/schema/methods_category/mathematical/intgr/analytic/volume.json index 4df03e7aa..19eea8b4e 100644 --- a/schema/methods_category/mathematical/intgr/analytic/volume.json +++ b/schema/methods_category/mathematical/intgr/analytic/volume.json @@ -9,48 +9,10 @@ ], "properties": { "type": { - "enum": [ - { - "name": "Volume Integral", - "slug": "volume" - } - ] + "$ref": "enum_options.json#/volume" }, "subtype": { - "enum": [ - { - "name": "Sphere", - "slug": "sphere" - }, - { - "name": "Cube", - "slug": "cube" - }, - { - "name": "Rectangular Prism", - "slug": "rect-prism" - }, - { - "name": "Triangular Prism", - "slug": "tri-prism" - }, - { - "name": "Cylinder", - "slug": "cylinder" - }, - { - "name": "Cone", - "slug": "cone" - }, - { - "name": "Tetrahedron", - "slug": "tetrahedron" - }, - { - "name": "Square Pyramid", - "slug": "sq-pyr" - } - ] + "$ref": "enum_options.json#/volumeSubtypes" } } } diff --git a/schema/methods_category/mathematical/intgr/diffeq.json b/schema/methods_category/mathematical/intgr/diffeq.json index 11bbc55f0..e234fe54a 100644 --- a/schema/methods_category/mathematical/intgr/diffeq.json +++ b/schema/methods_category/mathematical/intgr/diffeq.json @@ -9,12 +9,7 @@ ], "properties": { "tier2": { - "enum": [ - { - "name": "Numerical Integration of Differential Equations", - "slug": "diffeq" - } - ] + "$ref": "enum_options.json#/differentialEquation" } } } diff --git a/schema/methods_category/mathematical/intgr/diffeq/enum_options.json b/schema/methods_category/mathematical/intgr/diffeq/enum_options.json new file mode 100644 index 000000000..0d9c80c8a --- /dev/null +++ b/schema/methods_category/mathematical/intgr/diffeq/enum_options.json @@ -0,0 +1,12 @@ +{ + "firstOrder": { + "enum": [ + "order1" + ] + }, + "secondOrder": { + "enum": [ + "order2" + ] + } +} diff --git a/schema/methods_category/mathematical/intgr/diffeq/enum_options.yml b/schema/methods_category/mathematical/intgr/diffeq/enum_options.yml new file mode 100644 index 000000000..a560e1977 --- /dev/null +++ b/schema/methods_category/mathematical/intgr/diffeq/enum_options.yml @@ -0,0 +1,5 @@ +# --- Tier 3 enum slugs: Numerical Integration of Differential Equations --- +firstOrder: + - order1 # First-order integrator, e.g. Euler method, Runge-Kutta (RK1) method +secondOrder: + - order2 # Second-order integrator, e.g. Verlet method, Runge-Kutta (RK2) method diff --git a/schema/methods_category/mathematical/intgr/diffeq/order1.json b/schema/methods_category/mathematical/intgr/diffeq/order1.json index d9a15771f..cbd5de2cc 100644 --- a/schema/methods_category/mathematical/intgr/diffeq/order1.json +++ b/schema/methods_category/mathematical/intgr/diffeq/order1.json @@ -9,12 +9,7 @@ ], "properties": { "tier3": { - "enum": [ - { - "name": "First Order Integrator", - "slug": "order1" - } - ] + "$ref": "enum_options.json#/firstOrder" } } } diff --git a/schema/methods_category/mathematical/intgr/diffeq/order2.json b/schema/methods_category/mathematical/intgr/diffeq/order2.json index 7245a4619..6ad4aa5be 100644 --- a/schema/methods_category/mathematical/intgr/diffeq/order2.json +++ b/schema/methods_category/mathematical/intgr/diffeq/order2.json @@ -9,12 +9,7 @@ ], "properties": { "tier3": { - "enum": [ - { - "name": "Second Order Integrator", - "slug": "order2" - } - ] + "$ref": "enum_options.json#/secondOrder" } } } diff --git a/schema/methods_category/mathematical/intgr/enum_options.json b/schema/methods_category/mathematical/intgr/enum_options.json new file mode 100644 index 000000000..4acbc3b57 --- /dev/null +++ b/schema/methods_category/mathematical/intgr/enum_options.json @@ -0,0 +1,22 @@ +{ + "analytic": { + "enum": [ + "analytic" + ] + }, + "differentialEquation": { + "enum": [ + "diffeq" + ] + }, + "numericalQuadrature": { + "enum": [ + "numquad" + ] + }, + "transformation": { + "enum": [ + "transf" + ] + } +} diff --git a/schema/methods_category/mathematical/intgr/enum_options.yml b/schema/methods_category/mathematical/intgr/enum_options.yml new file mode 100644 index 000000000..177707c56 --- /dev/null +++ b/schema/methods_category/mathematical/intgr/enum_options.yml @@ -0,0 +1,9 @@ +# --- Tier 2 enum slugs: Integration methods --- +analytic: + - analytic # Analytic integral category +differentialEquation: + - diffeq # Numerical integration of differential equations category +numericalQuadrature: + - numquad # Numerical Quadrature category +transformation: + - transf # Integral transformation category diff --git a/schema/methods_category/mathematical/intgr/numquad.json b/schema/methods_category/mathematical/intgr/numquad.json index bc0b69268..4589b64c9 100644 --- a/schema/methods_category/mathematical/intgr/numquad.json +++ b/schema/methods_category/mathematical/intgr/numquad.json @@ -9,12 +9,7 @@ ], "properties": { "tier2": { - "enum": [ - { - "name": "Numerical Quadrature", - "slug": "numquad" - } - ] + "$ref": "enum_options.json#/numericalQuadrature" } } } diff --git a/schema/methods_category/mathematical/intgr/numquad/enum_options.json b/schema/methods_category/mathematical/intgr/numquad/enum_options.json new file mode 100644 index 000000000..e771de4e9 --- /dev/null +++ b/schema/methods_category/mathematical/intgr/numquad/enum_options.json @@ -0,0 +1,12 @@ +{ + "gaussQuadrature": { + "enum": [ + "gauss" + ] + }, + "newtonCotes": { + "enum": [ + "newcot" + ] + } +} diff --git a/schema/methods_category/mathematical/intgr/numquad/enum_options.yml b/schema/methods_category/mathematical/intgr/numquad/enum_options.yml new file mode 100644 index 000000000..eb3e268de --- /dev/null +++ b/schema/methods_category/mathematical/intgr/numquad/enum_options.yml @@ -0,0 +1,5 @@ +# --- Tier 3 enum slugs: Numerical Quadrature --- +gaussQuadrature: + - gauss # Gauss quadrature rules, e.g. Gaussian quadrature, Lebedev quadrature +newtonCotes: + - newcot # Newton-Cotes quadrature rules, e.g. Trapezoidal rule diff --git a/schema/methods_category/mathematical/intgr/numquad/gauss.json b/schema/methods_category/mathematical/intgr/numquad/gauss.json index 1bc0e8905..4cba648f6 100644 --- a/schema/methods_category/mathematical/intgr/numquad/gauss.json +++ b/schema/methods_category/mathematical/intgr/numquad/gauss.json @@ -9,12 +9,7 @@ ], "properties": { "tier3": { - "enum": [ - { - "name": "Gaussian Quadrature", - "slug": "gauss" - } - ] + "$ref": "enum_options.json#/gaussQuadrature" } } } diff --git a/schema/methods_category/mathematical/intgr/numquad/newcot.json b/schema/methods_category/mathematical/intgr/numquad/newcot.json index 73aa303ba..de86a461c 100644 --- a/schema/methods_category/mathematical/intgr/numquad/newcot.json +++ b/schema/methods_category/mathematical/intgr/numquad/newcot.json @@ -9,12 +9,7 @@ ], "properties": { "tier3": { - "enum": [ - { - "name": "Newton-Cotes Quadrature", - "slug": "newcot" - } - ] + "$ref": "enum_options.json#/newtonCotes" } } } diff --git a/schema/methods_category/mathematical/intgr/transf.json b/schema/methods_category/mathematical/intgr/transf.json index 1c527a32c..fe4a42162 100644 --- a/schema/methods_category/mathematical/intgr/transf.json +++ b/schema/methods_category/mathematical/intgr/transf.json @@ -9,12 +9,7 @@ ], "properties": { "tier2": { - "enum": [ - { - "name": "Integral Transformation", - "slug": "transf" - } - ] + "$ref": "enum_options.json#/transformation" } } } diff --git a/schema/methods_category/mathematical/intgr/transf/enum_options.json b/schema/methods_category/mathematical/intgr/transf/enum_options.json new file mode 100644 index 000000000..9e6322836 --- /dev/null +++ b/schema/methods_category/mathematical/intgr/transf/enum_options.json @@ -0,0 +1,7 @@ +{ + "fourierTransformation": { + "enum": [ + "fourier" + ] + } +} diff --git a/schema/methods_category/mathematical/intgr/transf/enum_options.yml b/schema/methods_category/mathematical/intgr/transf/enum_options.yml new file mode 100644 index 000000000..ee1db67c6 --- /dev/null +++ b/schema/methods_category/mathematical/intgr/transf/enum_options.yml @@ -0,0 +1,3 @@ +# --- Type enum slugs: Integral transformation --- +fourierTransformation: + - fourier diff --git a/schema/methods_category/mathematical/intgr/transf/fourier.json b/schema/methods_category/mathematical/intgr/transf/fourier.json index 9fa027791..88b18e18f 100644 --- a/schema/methods_category/mathematical/intgr/transf/fourier.json +++ b/schema/methods_category/mathematical/intgr/transf/fourier.json @@ -9,12 +9,7 @@ ], "properties": { "type": { - "enum": [ - { - "name": "Fourier Transformation", - "slug": "fourier-transf" - } - ] + "$ref": "enum_options.json#/fourierTransformation" } } } diff --git a/schema/methods_category/mathematical/linalg.json b/schema/methods_category/mathematical/linalg.json index 3e5e14566..7cb419d69 100644 --- a/schema/methods_category/mathematical/linalg.json +++ b/schema/methods_category/mathematical/linalg.json @@ -9,12 +9,7 @@ ], "properties": { "tier1": { - "enum": [ - { - "name": "Linear Algebra", - "slug": "linalg" - } - ] + "$ref": "enum_options.json#/linearAlgebra" } } } diff --git a/schema/methods_category/mathematical/linalg/dcomp.json b/schema/methods_category/mathematical/linalg/dcomp.json index 6ebd8acb7..d1a1f06bc 100644 --- a/schema/methods_category/mathematical/linalg/dcomp.json +++ b/schema/methods_category/mathematical/linalg/dcomp.json @@ -1,7 +1,7 @@ { "schemaId": "methods-category/mathematical/linalg/dcomp", "$schema": "http://json-schema.org/draft-04/schema#", - "description": "Integration methods", + "description": "Matrix decomposition methods", "allOf": [ { "$ref": "../linalg.json" @@ -9,12 +9,7 @@ ], "properties": { "tier2": { - "enum": [ - { - "name": "Decomposition", - "slug": "dcomp" - } - ] + "$ref": "enum_options.json#/decomposition" } } } diff --git a/schema/methods_category/mathematical/linalg/diag.json b/schema/methods_category/mathematical/linalg/diag.json index 6eceacfc4..f7cca4941 100644 --- a/schema/methods_category/mathematical/linalg/diag.json +++ b/schema/methods_category/mathematical/linalg/diag.json @@ -9,12 +9,7 @@ ], "properties": { "tier2": { - "enum": [ - { - "name": "Diagonalization", - "slug": "diag" - } - ] + "$ref": "enum_options.json#/diagonalization" } } } diff --git a/schema/methods_category/mathematical/linalg/diag/davidson.json b/schema/methods_category/mathematical/linalg/diag/davidson.json index 158896df5..61919bb13 100644 --- a/schema/methods_category/mathematical/linalg/diag/davidson.json +++ b/schema/methods_category/mathematical/linalg/diag/davidson.json @@ -9,12 +9,7 @@ ], "properties": { "type": { - "enum": [ - { - "name": "Davidson diagonalization", - "slug": "davidson" - } - ] + "$ref": "enum_options.json#/davidson" } } } diff --git a/schema/methods_category/mathematical/linalg/diag/enum_options.json b/schema/methods_category/mathematical/linalg/diag/enum_options.json new file mode 100644 index 000000000..4b957db70 --- /dev/null +++ b/schema/methods_category/mathematical/linalg/diag/enum_options.json @@ -0,0 +1,7 @@ +{ + "davidson": { + "enum": [ + "davidson" + ] + } +} diff --git a/schema/methods_category/mathematical/linalg/diag/enum_options.yml b/schema/methods_category/mathematical/linalg/diag/enum_options.yml new file mode 100644 index 000000000..39df6d3bf --- /dev/null +++ b/schema/methods_category/mathematical/linalg/diag/enum_options.yml @@ -0,0 +1,3 @@ +# --- Type enum slugs: Diagonalization methods --- +davidson: + - davidson # https://doi.org/10.1016/0021-9991(75)90065-0 diff --git a/schema/methods_category/mathematical/linalg/enum_options.json b/schema/methods_category/mathematical/linalg/enum_options.json new file mode 100644 index 000000000..90558d4c2 --- /dev/null +++ b/schema/methods_category/mathematical/linalg/enum_options.json @@ -0,0 +1,22 @@ +{ + "decomposition": { + "enum": [ + "dcomp" + ] + }, + "diagonalization": { + "enum": [ + "diag" + ] + }, + "linearTransformation": { + "enum": [ + "lintra" + ] + }, + "matrixFunction": { + "enum": [ + "matf" + ] + } +} diff --git a/schema/methods_category/mathematical/linalg/enum_options.yml b/schema/methods_category/mathematical/linalg/enum_options.yml new file mode 100644 index 000000000..7f1af640e --- /dev/null +++ b/schema/methods_category/mathematical/linalg/enum_options.yml @@ -0,0 +1,9 @@ +# --- Tier 2 enum slugs: linear algebra methods --- +decomposition: + - dcomp # Matrix decomposition category: https://docs.scipy.org/doc/scipy/tutorial/linalg.html#decompositions +diagonalization: + - diag # matrix diagonalization category: https://en.wikipedia.org/wiki/Diagonalizable_matrix +linearTransformation: + - lintra # linear transformation category: https://en.wikipedia.org/wiki/Linear_map +matrixFunction: + - matf # Matrix functions category: https://docs.scipy.org/doc/scipy/tutorial/linalg.html#matrix-functions diff --git a/schema/methods_category/mathematical/linalg/lintra.json b/schema/methods_category/mathematical/linalg/lintra.json index 5cf7620ee..6cfee070f 100644 --- a/schema/methods_category/mathematical/linalg/lintra.json +++ b/schema/methods_category/mathematical/linalg/lintra.json @@ -9,12 +9,7 @@ ], "properties": { "tier2": { - "enum": [ - { - "name": "Linear Transformation", - "slug": "lintra" - } - ] + "$ref": "enum_options.json#/linearTransformation" } } } diff --git a/schema/methods_category/mathematical/linalg/matf.json b/schema/methods_category/mathematical/linalg/matf.json index 907322afe..ade852ac5 100644 --- a/schema/methods_category/mathematical/linalg/matf.json +++ b/schema/methods_category/mathematical/linalg/matf.json @@ -9,12 +9,7 @@ ], "properties": { "tier2": { - "enum": [ - { - "name": "Matrix Function", - "slug": "matf" - } - ] + "$ref": "enum_options.json#/matrixFunction" } } } diff --git a/schema/methods_category/mathematical/opt.json b/schema/methods_category/mathematical/opt.json index 1a1fe9433..efbb0a9bf 100644 --- a/schema/methods_category/mathematical/opt.json +++ b/schema/methods_category/mathematical/opt.json @@ -9,12 +9,7 @@ ], "properties": { "tier1": { - "enum": [ - { - "name": "Optimization", - "slug": "opt" - } - ] + "$ref": "enum_options.json#/optimization" } } } diff --git a/schema/methods_category/mathematical/opt/diff.json b/schema/methods_category/mathematical/opt/diff.json index adb8c20ec..42d2f4436 100644 --- a/schema/methods_category/mathematical/opt/diff.json +++ b/schema/methods_category/mathematical/opt/diff.json @@ -9,12 +9,7 @@ ], "properties": { "tier2": { - "enum": [ - { - "name": "Differentiable Functions", - "slug": "diff" - } - ] + "$ref": "enum_options.json#/differentiable" } } } diff --git a/schema/methods_category/mathematical/opt/diff/bracket.json b/schema/methods_category/mathematical/opt/diff/bracket.json index c82c434c1..2d466b2e2 100644 --- a/schema/methods_category/mathematical/opt/diff/bracket.json +++ b/schema/methods_category/mathematical/opt/diff/bracket.json @@ -9,12 +9,7 @@ ], "properties": { "tier3": { - "enum": [ - { - "name": "Bracketing Algorithm", - "slug": "bracket" - } - ] + "$ref": "enum_options.json#/bracketing" } } } diff --git a/schema/methods_category/mathematical/opt/diff/enum_options.json b/schema/methods_category/mathematical/opt/diff/enum_options.json new file mode 100644 index 000000000..dc93f22e6 --- /dev/null +++ b/schema/methods_category/mathematical/opt/diff/enum_options.json @@ -0,0 +1,27 @@ +{ + "bracketing": { + "enum": [ + "bracket" + ] + }, + "localDescent": { + "enum": [ + "local" + ] + }, + "firstOrder": { + "enum": [ + "order1" + ] + }, + "secondOrder": { + "enum": [ + "order2" + ] + }, + "nOrder": { + "enum": [ + "ordern" + ] + } +} diff --git a/schema/methods_category/mathematical/opt/diff/enum_options.yml b/schema/methods_category/mathematical/opt/diff/enum_options.yml new file mode 100644 index 000000000..7abadc11b --- /dev/null +++ b/schema/methods_category/mathematical/opt/diff/enum_options.yml @@ -0,0 +1,11 @@ +# --- Tier 3 enum slugs: differentiable functions --- +bracketing: + - bracket # Bracket algorithms, e.g. Fibonacci Search +localDescent: + - local # Local descent methods, e.g. Line-Search +firstOrder: + - order1 # First-order algorithms, e.g. Gradient Descent, Adam, ... +secondOrder: + - order2 # Second-order algorithms, e.g. Newton's Method, +nOrder: + - ordern # Mixed-order or higher-order algorithms, e.g. Conjugate-Gradient, Quasi-Newton Methods diff --git a/schema/methods_category/mathematical/opt/diff/local.json b/schema/methods_category/mathematical/opt/diff/local.json index dcc80c442..83e3d5b1e 100644 --- a/schema/methods_category/mathematical/opt/diff/local.json +++ b/schema/methods_category/mathematical/opt/diff/local.json @@ -9,12 +9,7 @@ ], "properties": { "tier3": { - "enum": [ - { - "name": "Local Descent", - "slug": "local" - } - ] + "$ref": "enum_options.json#/localDescent" } } } diff --git a/schema/methods_category/mathematical/opt/diff/order1.json b/schema/methods_category/mathematical/opt/diff/order1.json index 7e58f88b6..260ef1f5d 100644 --- a/schema/methods_category/mathematical/opt/diff/order1.json +++ b/schema/methods_category/mathematical/opt/diff/order1.json @@ -9,12 +9,7 @@ ], "properties": { "tier3": { - "enum": [ - { - "name": "First Order Algorithm", - "slug": "order1" - } - ] + "$ref": "enum_options.json#/firstOrder" } } } diff --git a/schema/methods_category/mathematical/opt/diff/order2.json b/schema/methods_category/mathematical/opt/diff/order2.json index aec345fc6..18617eb7b 100644 --- a/schema/methods_category/mathematical/opt/diff/order2.json +++ b/schema/methods_category/mathematical/opt/diff/order2.json @@ -9,12 +9,7 @@ ], "properties": { "tier3": { - "enum": [ - { - "name": "Second Order Algorithm", - "slug": "order2" - } - ] + "$ref": "enum_options.json#/secondOrder" } } } diff --git a/schema/methods_category/mathematical/opt/diff/ordern.json b/schema/methods_category/mathematical/opt/diff/ordern.json index 0be439f72..b979443f5 100644 --- a/schema/methods_category/mathematical/opt/diff/ordern.json +++ b/schema/methods_category/mathematical/opt/diff/ordern.json @@ -9,12 +9,7 @@ ], "properties": { "tier3": { - "enum": [ - { - "name": "Mixed/Higher Order Algorithm", - "slug": "ordern" - } - ] + "$ref": "enum_options.json#/nOrder" } } } diff --git a/schema/methods_category/mathematical/opt/diff/ordern/cg.json b/schema/methods_category/mathematical/opt/diff/ordern/cg.json index ebc17e824..964a1961e 100644 --- a/schema/methods_category/mathematical/opt/diff/ordern/cg.json +++ b/schema/methods_category/mathematical/opt/diff/ordern/cg.json @@ -9,12 +9,7 @@ ], "properties": { "type": { - "enum": [ - { - "name": "Conjugate Gradient", - "slug": "cg" - } - ] + "$ref": "enum_options.json#/conjugateGradient" } } } diff --git a/schema/methods_category/mathematical/opt/diff/ordern/enum_options.json b/schema/methods_category/mathematical/opt/diff/ordern/enum_options.json new file mode 100644 index 000000000..e3924fcf7 --- /dev/null +++ b/schema/methods_category/mathematical/opt/diff/ordern/enum_options.json @@ -0,0 +1,7 @@ +{ + "conjugateGradient": { + "enum": [ + "cg" + ] + } +} diff --git a/schema/methods_category/mathematical/opt/diff/ordern/enum_options.yml b/schema/methods_category/mathematical/opt/diff/ordern/enum_options.yml new file mode 100644 index 000000000..59150c460 --- /dev/null +++ b/schema/methods_category/mathematical/opt/diff/ordern/enum_options.yml @@ -0,0 +1,3 @@ +# --- Type enum slugs: mixed/higher-order algorithms for differentiable functions --- +conjugateGradient: + - cg # conjugate-gradient method: https://en.wikipedia.org/wiki/Conjugate_gradient_method diff --git a/schema/methods_category/mathematical/opt/enum_options.json b/schema/methods_category/mathematical/opt/enum_options.json new file mode 100644 index 000000000..f9639ad85 --- /dev/null +++ b/schema/methods_category/mathematical/opt/enum_options.json @@ -0,0 +1,17 @@ +{ + "differentiable": { + "enum": [ + "diff" + ] + }, + "nonDifferentiable": { + "enum": [ + "ndiff" + ] + }, + "rootFinding": { + "enum": [ + "root" + ] + } +} diff --git a/schema/methods_category/mathematical/opt/enum_options.yml b/schema/methods_category/mathematical/opt/enum_options.yml new file mode 100644 index 000000000..5d24a20b3 --- /dev/null +++ b/schema/methods_category/mathematical/opt/enum_options.yml @@ -0,0 +1,7 @@ +# --- Tier 2 enum slugs: differentiation --- +differentiable: + - diff # Optimization methods for differentiable functions category +nonDifferentiable: + - ndiff # Optimization methods for non-differentiable functions category +rootFinding: + - root # root-finding category diff --git a/schema/methods_category/mathematical/opt/ndiff.json b/schema/methods_category/mathematical/opt/ndiff.json index 9ba608d1b..aaa091421 100644 --- a/schema/methods_category/mathematical/opt/ndiff.json +++ b/schema/methods_category/mathematical/opt/ndiff.json @@ -9,12 +9,7 @@ ], "properties": { "tier2": { - "enum": [ - { - "name": "Non-differentiable Functions", - "slug": "ndiff" - } - ] + "$ref": "enum_options.json#/nonDifferentiable" } } } diff --git a/schema/methods_category/mathematical/opt/ndiff/direct.json b/schema/methods_category/mathematical/opt/ndiff/direct.json index 8347b4680..c87e53929 100644 --- a/schema/methods_category/mathematical/opt/ndiff/direct.json +++ b/schema/methods_category/mathematical/opt/ndiff/direct.json @@ -9,12 +9,7 @@ ], "properties": { "tier3": { - "enum": [ - { - "name": "Direct Algorithm", - "slug": "direct" - } - ] + "$ref": "enum_options.json#/direct" } } } diff --git a/schema/methods_category/mathematical/opt/ndiff/enum_options.json b/schema/methods_category/mathematical/opt/ndiff/enum_options.json new file mode 100644 index 000000000..8e31cde55 --- /dev/null +++ b/schema/methods_category/mathematical/opt/ndiff/enum_options.json @@ -0,0 +1,17 @@ +{ + "direct": { + "enum": [ + "direct" + ] + }, + "population": { + "enum": [ + "pop" + ] + }, + "stochastic": { + "enum": [ + "stoch" + ] + } +} diff --git a/schema/methods_category/mathematical/opt/ndiff/enum_options.yml b/schema/methods_category/mathematical/opt/ndiff/enum_options.yml new file mode 100644 index 000000000..ab729d528 --- /dev/null +++ b/schema/methods_category/mathematical/opt/ndiff/enum_options.yml @@ -0,0 +1,7 @@ +# --- Tier 3 enum slugs: non-differentiable functions --- +direct: + - direct # Direct algorithms, e.g. Nelder-Mead Simplex +population: + - pop # Population algorithms, e.g. Particle-Swarm Optimization +stochastic: + - stoch # Stochastic algorithms, e.g. Simulated Annealing diff --git a/schema/methods_category/mathematical/opt/ndiff/pop.json b/schema/methods_category/mathematical/opt/ndiff/pop.json index 459f7740b..327ba9570 100644 --- a/schema/methods_category/mathematical/opt/ndiff/pop.json +++ b/schema/methods_category/mathematical/opt/ndiff/pop.json @@ -9,12 +9,7 @@ ], "properties": { "tier3": { - "enum": [ - { - "name": "Population Algorithm", - "slug": "pop" - } - ] + "$ref": "enum_options.json#/population" } } } diff --git a/schema/methods_category/mathematical/opt/ndiff/stoch.json b/schema/methods_category/mathematical/opt/ndiff/stoch.json index 6a350eb72..63400a9ef 100644 --- a/schema/methods_category/mathematical/opt/ndiff/stoch.json +++ b/schema/methods_category/mathematical/opt/ndiff/stoch.json @@ -9,12 +9,7 @@ ], "properties": { "tier3": { - "enum": [ - { - "name": "Stochastic Algorithm", - "slug": "stoch" - } - ] + "$ref": "enum_options.json#/stochastic" } } } diff --git a/schema/methods_category/mathematical/opt/root.json b/schema/methods_category/mathematical/opt/root.json index 5e7c5191b..256fcf026 100644 --- a/schema/methods_category/mathematical/opt/root.json +++ b/schema/methods_category/mathematical/opt/root.json @@ -9,12 +9,7 @@ ], "properties": { "tier2": { - "enum": [ - { - "name": "Root Finding", - "slug": "root" - } - ] + "$ref": "enum_options.json#/rootFinding" } } } diff --git a/schema/methods_category/mathematical/opt/root/bracket.json b/schema/methods_category/mathematical/opt/root/bracket.json index c28f7eec5..1aba29e31 100644 --- a/schema/methods_category/mathematical/opt/root/bracket.json +++ b/schema/methods_category/mathematical/opt/root/bracket.json @@ -9,12 +9,7 @@ ], "properties": { "tier3": { - "enum": [ - { - "name": "Bracketing Algorithm", - "slug": "bracket" - } - ] + "$ref": "enum_options.json#/bracketing" } } } diff --git a/schema/methods_category/mathematical/opt/root/enum_options.json b/schema/methods_category/mathematical/opt/root/enum_options.json new file mode 100644 index 000000000..9390f7133 --- /dev/null +++ b/schema/methods_category/mathematical/opt/root/enum_options.json @@ -0,0 +1,12 @@ +{ + "iterative": { + "enum": [ + "iterative" + ] + }, + "bracketing": { + "enum": [ + "bracket" + ] + } +} diff --git a/schema/methods_category/mathematical/opt/root/enum_options.yml b/schema/methods_category/mathematical/opt/root/enum_options.yml new file mode 100644 index 000000000..3c8566c54 --- /dev/null +++ b/schema/methods_category/mathematical/opt/root/enum_options.yml @@ -0,0 +1,5 @@ +# --- Tier 3 enum slugs: root-finding --- +iterative: + - iterative # Iterative method for root finding category +bracketing: + - bracket # Bracketing method for finding roots category diff --git a/schema/methods_category/mathematical/opt/root/iter.json b/schema/methods_category/mathematical/opt/root/iter.json index 9de5c41f0..16918f0a1 100644 --- a/schema/methods_category/mathematical/opt/root/iter.json +++ b/schema/methods_category/mathematical/opt/root/iter.json @@ -9,12 +9,7 @@ ], "properties": { "tier3": { - "enum": [ - { - "name": "Iterative", - "slug": "iter" - } - ] + "$ref": "enum_options.json#/iterative" } } } diff --git a/schema/methods_category/mathematical/regression.json b/schema/methods_category/mathematical/regression.json index ba5c8b67d..077bb9712 100644 --- a/schema/methods_category/mathematical/regression.json +++ b/schema/methods_category/mathematical/regression.json @@ -9,16 +9,10 @@ ], "properties": { "type": { - "enum": [ - "linear", - "kernel_ridge" - ] + "$ref": "enum_options.json#/regressionTypes" }, "subtype": { - "enum": [ - "least_squares", - "ridge" - ] + "$ref": "enum_options.json#/regressionSubtypes" } } } diff --git a/schema/methods_category/physical/enum_options.json b/schema/methods_category/physical/enum_options.json new file mode 100644 index 000000000..2feced75a --- /dev/null +++ b/schema/methods_category/physical/enum_options.json @@ -0,0 +1,7 @@ +{ + "quantumMechanical": { + "enum": [ + "qm" + ] + } +} diff --git a/schema/methods_category/physical/enum_options.yml b/schema/methods_category/physical/enum_options.yml new file mode 100644 index 000000000..8e8ae8fc8 --- /dev/null +++ b/schema/methods_category/physical/enum_options.yml @@ -0,0 +1,3 @@ +# Tier 1 enum slugs +quantumMechanical: + - qm # quantum-mechanical category diff --git a/schema/methods_category/physical/qm.json b/schema/methods_category/physical/qm.json index b63ec6514..3093cf941 100644 --- a/schema/methods_category/physical/qm.json +++ b/schema/methods_category/physical/qm.json @@ -9,10 +9,7 @@ ], "properties": { "tier1": { - "description": "quantum-mechanical", - "enum": [ - "qm" - ] + "$ref": "enum_options.json#/quantumMechanical" } } } diff --git a/schema/methods_category/physical/qm/enum_options.json b/schema/methods_category/physical/qm/enum_options.json new file mode 100644 index 000000000..3407257b4 --- /dev/null +++ b/schema/methods_category/physical/qm/enum_options.json @@ -0,0 +1,7 @@ +{ + "wavefunction": { + "enum": [ + "wf" + ] + } +} diff --git a/schema/methods_category/physical/qm/enum_options.yml b/schema/methods_category/physical/qm/enum_options.yml new file mode 100644 index 000000000..7cda818cf --- /dev/null +++ b/schema/methods_category/physical/qm/enum_options.yml @@ -0,0 +1,3 @@ +# Tier 2 enum slugs +wavefunction: + - wf # wave function category diff --git a/schema/methods_category/physical/qm/wf.json b/schema/methods_category/physical/qm/wf.json index 292c0d925..aa9ac9b72 100644 --- a/schema/methods_category/physical/qm/wf.json +++ b/schema/methods_category/physical/qm/wf.json @@ -9,10 +9,7 @@ ], "properties": { "tier2": { - "description": "wave functions", - "enum": [ - "wf" - ] + "$ref": "enum_options.json#/wavefunction" } } } diff --git a/schema/methods_category/physical/qm/wf/enum_options.json b/schema/methods_category/physical/qm/wf/enum_options.json index b3026e241..6e54b1093 100644 --- a/schema/methods_category/physical/qm/wf/enum_options.json +++ b/schema/methods_category/physical/qm/wf/enum_options.json @@ -14,6 +14,16 @@ "wvl" ] }, + "smearing": { + "enum": [ + "smearing" + ] + }, + "tetrahedron": { + "enum": [ + "tetrahedron" + ] + }, "pseudization": { "enum": [ "psp" diff --git a/schema/methods_category/physical/qm/wf/enum_options.yml b/schema/methods_category/physical/qm/wf/enum_options.yml index d22244eb0..4e5f38a21 100644 --- a/schema/methods_category/physical/qm/wf/enum_options.yml +++ b/schema/methods_category/physical/qm/wf/enum_options.yml @@ -1,3 +1,4 @@ +# --- Type enum slugs --- # Wave function types planewave: - pw # plane waves @@ -5,8 +6,13 @@ atomicOrbital: - ao # atomic orbital basis wavelet: - wvl # wavelet series -# -# Wave function approximations +# Brillouin Zone integration +smearing: + - smearing # Occupation number smearing +tetrahedron: + - tetrahedron # Tetrahedron method + +# --- SubType enum slugs --- pseudization: - psp # Pseudopotential Approximation # @@ -17,14 +23,14 @@ pseudoSubtypes: - paw # projector augmented wave - coulomb # Coulomb potential # -# Occupation number smearing +# Occupation number smearing (Brillouin zone integration) smearingSubtypes: - gaussian - marzari-vanderbilt # Marzari-Vanderbilt smearing, doi:10.1103/PhysRevLett.82.3296 - methfessel-paxton # Methfessel-Paxton smearing, doi:10.1103/PhysRevB.40.3616 - fermi-dirac # uses Fermi-Dirac distribution instead of Heaviside step function # -# Tetrahedron methods +# Tetrahedron methods (Brillouin zone integration) tetrahedronSubtypes: - linear # original linear tetrahedron method - optimized # Optimized tetrahedron method by Kawamura, doi:10.1103/PhysRevB.89.094515 diff --git a/schema/methods_category/physical/qm/wf/pw.json b/schema/methods_category/physical/qm/wf/pw.json index b54aff30e..ba880aa8d 100644 --- a/schema/methods_category/physical/qm/wf/pw.json +++ b/schema/methods_category/physical/qm/wf/pw.json @@ -8,12 +8,8 @@ } ], "properties": { - "categories": { - "properties": { - "type": { - "$ref": "./enum_options.json#/planewave" - } - } + "type": { + "$ref": "./enum_options.json#/planewave" } } } diff --git a/schema/methods_category/physical/qm/wf/smearing.json b/schema/methods_category/physical/qm/wf/smearing.json index 97ec26b58..fabd3f042 100644 --- a/schema/methods_category/physical/qm/wf/smearing.json +++ b/schema/methods_category/physical/qm/wf/smearing.json @@ -10,10 +10,7 @@ ], "properties": { "type": { - "description": "Occupation number smearing", - "enum": [ - "smearing" - ] + "$ref": "enum_options.json#/smearing" }, "subtype": { "$ref": "./enum_options.json#/smearingSubtypes" diff --git a/schema/methods_category/physical/qm/wf/tetrahedron.json b/schema/methods_category/physical/qm/wf/tetrahedron.json index f21394d53..9043b16dd 100644 --- a/schema/methods_category/physical/qm/wf/tetrahedron.json +++ b/schema/methods_category/physical/qm/wf/tetrahedron.json @@ -9,10 +9,7 @@ ], "properties": { "type": { - "description": "Tetrahedron method", - "enum": [ - "tetrahedron" - ] + "$ref": "enum_options.json#/tetrahedron" }, "subtype": { "$ref": "./enum_options.json#/tetrahedronSubtypes" From 154e4f508d265820e4b249471e65edb3dea1fc41 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Fri, 5 May 2023 16:08:03 -0700 Subject: [PATCH 085/135] chore: use enum_options for model categories --- .../methods_directory/mathematical/cg.json | 20 +++----------- .../pb/qm/abin/category_gw.json | 25 ++++------------- .../models_category/pb/qm/category_semp.json | 15 +++-------- .../pb/qm/dft/category_ksdft.json | 20 +++----------- example/models_directory/gga.json | 25 ++++------------- example/models_directory/gw.json | 25 ++++------------- example/models_directory/hybrid.json | 25 ++++------------- example/models_directory/lda.json | 25 ++++------------- example/models_directory/re.json | 20 +++----------- schema/models_category/category_pb.json | 7 +---- schema/models_category/category_st.json | 7 +---- schema/models_category/enum_options.json | 12 +++++++++ schema/models_category/enum_options.yml | 5 ++++ schema/models_category/pb/category_qm.json | 7 +---- schema/models_category/pb/enum_options.json | 7 +++++ schema/models_category/pb/enum_options.yml | 3 +++ .../pb/qm/abin/category_gw.json | 22 ++------------- .../pb/qm/abin/enum_options.json | 14 ++++++++++ .../pb/qm/abin/enum_options.yml | 10 +++++++ .../models_category/pb/qm/category_abin.json | 7 +---- .../models_category/pb/qm/category_dft.json | 7 +---- .../models_category/pb/qm/category_semp.json | 7 +---- .../pb/qm/dft/category_ksdft.json | 7 +---- .../pb/qm/dft/enum_options.json | 7 +++++ .../pb/qm/dft/enum_options.yml | 3 +++ .../qm/dft/ksdft/category_double_hybrid.json | 7 +---- .../pb/qm/dft/ksdft/category_gga.json | 7 +---- .../pb/qm/dft/ksdft/category_hybrid.json | 7 +---- .../pb/qm/dft/ksdft/category_lda.json | 7 +---- .../pb/qm/dft/ksdft/category_mgga.json | 7 +---- .../pb/qm/dft/ksdft/enum_options.json | 27 +++++++++++++++++++ .../pb/qm/dft/ksdft/enum_options.yml | 11 ++++++++ .../models_category/pb/qm/enum_options.json | 17 ++++++++++++ schema/models_category/pb/qm/enum_options.yml | 7 +++++ schema/models_category/st/category_det.json | 7 +---- .../models_category/st/det/category_ml.json | 7 +---- .../models_category/st/det/enum_options.json | 7 +++++ .../models_category/st/det/enum_options.yml | 3 +++ .../st/det/ml/category_re.json | 9 ++----- .../st/det/ml/enum_options.json | 7 +++++ .../st/det/ml/enum_options.yml | 3 +++ schema/models_category/st/enum_options.json | 7 +++++ schema/models_category/st/enum_options.yml | 3 +++ 43 files changed, 211 insertions(+), 271 deletions(-) create mode 100644 schema/models_category/enum_options.json create mode 100644 schema/models_category/enum_options.yml create mode 100644 schema/models_category/pb/enum_options.json create mode 100644 schema/models_category/pb/enum_options.yml create mode 100644 schema/models_category/pb/qm/abin/enum_options.json create mode 100644 schema/models_category/pb/qm/abin/enum_options.yml create mode 100644 schema/models_category/pb/qm/dft/enum_options.json create mode 100644 schema/models_category/pb/qm/dft/enum_options.yml create mode 100644 schema/models_category/pb/qm/dft/ksdft/enum_options.json create mode 100644 schema/models_category/pb/qm/dft/ksdft/enum_options.yml create mode 100644 schema/models_category/pb/qm/enum_options.json create mode 100644 schema/models_category/pb/qm/enum_options.yml create mode 100644 schema/models_category/st/det/enum_options.json create mode 100644 schema/models_category/st/det/enum_options.yml create mode 100644 schema/models_category/st/det/ml/enum_options.json create mode 100644 schema/models_category/st/det/ml/enum_options.yml create mode 100644 schema/models_category/st/enum_options.json create mode 100644 schema/models_category/st/enum_options.yml diff --git a/example/methods_directory/mathematical/cg.json b/example/methods_directory/mathematical/cg.json index aac0de406..b2ce49a35 100644 --- a/example/methods_directory/mathematical/cg.json +++ b/example/methods_directory/mathematical/cg.json @@ -2,21 +2,9 @@ "name": "Conjugate gradient method", "path": "/opt/diff/ordern/cg", "categories": { - "tier1": { - "name": "Optimization", - "slug": "opt" - }, - "tier2": { - "name": "Differentiable Functions", - "slug": "diff" - }, - "tier3": { - "name": "Mixed/Higher Order Algorithm", - "slug": "ordern" - }, - "type": { - "name": "Conjugate Gradient", - "slug": "cg" - } + "tier1": "opt", + "tier2": "diff", + "tier3": "ordern", + "type": "cg" } } diff --git a/example/models_category/pb/qm/abin/category_gw.json b/example/models_category/pb/qm/abin/category_gw.json index 3ba315e65..d5198602d 100644 --- a/example/models_category/pb/qm/abin/category_gw.json +++ b/example/models_category/pb/qm/abin/category_gw.json @@ -1,22 +1,7 @@ { - "tier1": { - "name": "physics-based", - "slug": "pb" - }, - "tier2": { - "name": "quantum-mechanical", - "slug": "qm" - }, - "tier3": { - "name": "ab-initio", - "slug": "abin" - }, - "type": { - "name": "GW Approximation", - "slug": "gw" - }, - "subtype": { - "name": "eigenvalue self-consistent GW (evGW)", - "slug": "evgw" - } + "tier1": "pb", + "tier2": "qm", + "tier3": "abin", + "type": "gw", + "subtype": "evgw" } diff --git a/example/models_category/pb/qm/category_semp.json b/example/models_category/pb/qm/category_semp.json index 1d012c4c9..1f3d6c536 100644 --- a/example/models_category/pb/qm/category_semp.json +++ b/example/models_category/pb/qm/category_semp.json @@ -1,14 +1,5 @@ { - "tier1": { - "name": "physics-based", - "slug": "pb" - }, - "tier2": { - "name": "quantum-mechanical", - "slug": "qm" - }, - "tier3": { - "name": "semi-empirical", - "slug": "semp" - } + "tier1": "pb", + "tier2": "qm", + "tier3": "semp" } diff --git a/example/models_category/pb/qm/dft/category_ksdft.json b/example/models_category/pb/qm/dft/category_ksdft.json index 68d719d60..9794258f7 100644 --- a/example/models_category/pb/qm/dft/category_ksdft.json +++ b/example/models_category/pb/qm/dft/category_ksdft.json @@ -1,18 +1,6 @@ { - "tier1": { - "name": "physics-based", - "slug": "pb" - }, - "tier2": { - "name": "quantum-mechanical", - "slug": "qm" - }, - "tier3": { - "name": "density functional theory", - "slug": "dft" - }, - "type": { - "name": "Kohn-Sham DFT", - "slug": "ksdft" - } + "tier1": "pb", + "tier2": "qm", + "tier3": "dft", + "type": "ksdft" } diff --git a/example/models_directory/gga.json b/example/models_directory/gga.json index 58b4f7e8b..37665b75e 100644 --- a/example/models_directory/gga.json +++ b/example/models_directory/gga.json @@ -1,26 +1,11 @@ { "name": "PBE-D3 (SOC)", "categories": { - "tier1": { - "name": "physics-based", - "slug": "pb" - }, - "tier2": { - "name": "quantum-mechanical", - "slug": "qm" - }, - "tier3": { - "name": "density functional theory", - "slug": "dft" - }, - "type": { - "name": "Kohn-Sham DFT", - "slug": "ksdft" - }, - "subtype": { - "name": "Generalized Gradient Approximation", - "slug": "gga" - } + "tier1": "pb", + "tier2": "qm", + "tier3": "dft", + "type": "ksdft", + "subtype": "gga" }, "parameters": { "functional": "pbe", diff --git a/example/models_directory/gw.json b/example/models_directory/gw.json index d464a690b..aac2a5b11 100644 --- a/example/models_directory/gw.json +++ b/example/models_directory/gw.json @@ -1,26 +1,11 @@ { "name": "G0W0@PBE (SOC)", "categories": { - "tier1": { - "name": "physics-based", - "slug": "pb" - }, - "tier2": { - "name": "quantum-mechanical", - "slug": "qm" - }, - "tier3": { - "name": "ab-initio", - "slug": "abin" - }, - "type": { - "name": "GW Approximation", - "slug": "gw" - }, - "subtype": { - "name": "G0W0", - "slug": "g0w0" - } + "tier1": "pb", + "tier2": "qm", + "tier3": "abin", + "type": "gw", + "subtype": "g0w0" }, "parameters": { "functional": "pbe", diff --git a/example/models_directory/hybrid.json b/example/models_directory/hybrid.json index 988b1a133..968223e7a 100644 --- a/example/models_directory/hybrid.json +++ b/example/models_directory/hybrid.json @@ -1,26 +1,11 @@ { "name": "HSE06 (SOC)", "categories": { - "tier1": { - "name": "physics-based", - "slug": "pb" - }, - "tier2": { - "name": "quantum-mechanical", - "slug": "qm" - }, - "tier3": { - "name": "density functional theory", - "slug": "dft" - }, - "type": { - "name": "Kohn-Sham DFT", - "slug": "ksdft" - }, - "subtype": { - "name": "Hybrid functional", - "slug": "hybrid" - } + "tier1": "pb", + "tier2": "qm", + "tier3": "dft", + "type": "ksdft", + "subtype": "hybrid" }, "parameters": { "functional": "hse06", diff --git a/example/models_directory/lda.json b/example/models_directory/lda.json index dec793fff..94cd5c4af 100644 --- a/example/models_directory/lda.json +++ b/example/models_directory/lda.json @@ -1,26 +1,11 @@ { "name": "PZ+U (magnetism)", "categories": { - "tier1": { - "name": "physics-based", - "slug": "pb" - }, - "tier2": { - "name": "quantum-mechanical", - "slug": "qm" - }, - "tier3": { - "name": "density functional theory", - "slug": "dft" - }, - "type": { - "name": "Kohn-Sham DFT", - "slug": "ksdft" - }, - "subtype": { - "name": "Local Density Approximation", - "slug": "lda" - } + "tier1": "pb", + "tier2": "qm", + "tier3": "dft", + "type": "ksdft", + "subtype": "lda" }, "parameters": { "functional": "pz", diff --git a/example/models_directory/re.json b/example/models_directory/re.json index 4368d826c..8ba13ee09 100644 --- a/example/models_directory/re.json +++ b/example/models_directory/re.json @@ -1,21 +1,9 @@ { "categories": { - "tier1": { - "name": "statistical", - "slug": "st" - }, - "tier2": { - "name": "deterministic", - "slug": "det" - }, - "tier3": { - "name": "machine learning", - "slug": "ml" - }, - "type": { - "name": "regression", - "slug": "re" - } + "tier1": "st", + "tier2": "det", + "tier3": "ml", + "type": "re" }, "parameters": {} } diff --git a/schema/models_category/category_pb.json b/schema/models_category/category_pb.json index 0d91821bc..c4d3a6f42 100644 --- a/schema/models_category/category_pb.json +++ b/schema/models_category/category_pb.json @@ -8,12 +8,7 @@ ], "properties": { "tier1": { - "enum": [ - { - "name": "physics-based", - "slug": "pb" - } - ] + "$ref": "enum_options.json#/physicsBased" } } } diff --git a/schema/models_category/category_st.json b/schema/models_category/category_st.json index 82a448bac..a9fdd99af 100644 --- a/schema/models_category/category_st.json +++ b/schema/models_category/category_st.json @@ -8,12 +8,7 @@ ], "properties": { "tier1": { - "enum": [ - { - "name": "statistical", - "slug": "st" - } - ] + "$ref": "enum_options.json#/statistical" } } } diff --git a/schema/models_category/enum_options.json b/schema/models_category/enum_options.json new file mode 100644 index 000000000..3a03ed8a7 --- /dev/null +++ b/schema/models_category/enum_options.json @@ -0,0 +1,12 @@ +{ + "physicsBased": { + "enum": [ + "pb" + ] + }, + "statistical": { + "enum": [ + "st" + ] + } +} diff --git a/schema/models_category/enum_options.yml b/schema/models_category/enum_options.yml new file mode 100644 index 000000000..1d3f61661 --- /dev/null +++ b/schema/models_category/enum_options.yml @@ -0,0 +1,5 @@ +# --- Tier 1 enum slugs: Models --- +physicsBased: + - pb +statistical: + - st diff --git a/schema/models_category/pb/category_qm.json b/schema/models_category/pb/category_qm.json index 38027ae07..bfb80828a 100644 --- a/schema/models_category/pb/category_qm.json +++ b/schema/models_category/pb/category_qm.json @@ -9,12 +9,7 @@ ], "properties": { "tier2": { - "enum": [ - { - "name": "quantum-mechanical", - "slug": "qm" - } - ] + "$ref": "enum_options.json#/quantumMechanical" } } } diff --git a/schema/models_category/pb/enum_options.json b/schema/models_category/pb/enum_options.json new file mode 100644 index 000000000..2feced75a --- /dev/null +++ b/schema/models_category/pb/enum_options.json @@ -0,0 +1,7 @@ +{ + "quantumMechanical": { + "enum": [ + "qm" + ] + } +} diff --git a/schema/models_category/pb/enum_options.yml b/schema/models_category/pb/enum_options.yml new file mode 100644 index 000000000..9bc69e381 --- /dev/null +++ b/schema/models_category/pb/enum_options.yml @@ -0,0 +1,3 @@ +# --- Tier 2 enum slugs: Physics-based models --- +quantumMechanical: + - qm # Quantum-mechanical models category diff --git a/schema/models_category/pb/qm/abin/category_gw.json b/schema/models_category/pb/qm/abin/category_gw.json index 2aadf71f7..46df47384 100644 --- a/schema/models_category/pb/qm/abin/category_gw.json +++ b/schema/models_category/pb/qm/abin/category_gw.json @@ -9,28 +9,10 @@ ], "properties": { "type": { - "enum": [ - { - "name": "GW Approximation", - "slug": "gw" - } - ] + "$ref": "enum_options.json#/gwApproximation" }, "subtype": { - "enum": [ - { - "name": "G0W0", - "slug": "g0w0" - }, - { - "name": "eigenvalue self-consistent G (evGW0)", - "slug": "evgw0" - }, - { - "name": "eigenvalue self-consistent GW (evGW)", - "slug": "evgw" - } - ] + "$ref": "enum_options.json#/gwSubtypes" } } } diff --git a/schema/models_category/pb/qm/abin/enum_options.json b/schema/models_category/pb/qm/abin/enum_options.json new file mode 100644 index 000000000..ff4a54228 --- /dev/null +++ b/schema/models_category/pb/qm/abin/enum_options.json @@ -0,0 +1,14 @@ +{ + "gwApproximation": { + "enum": [ + "gw" + ] + }, + "gwSubtypes": { + "enum": [ + "g0w0", + "evgw0", + "evgw" + ] + } +} diff --git a/schema/models_category/pb/qm/abin/enum_options.yml b/schema/models_category/pb/qm/abin/enum_options.yml new file mode 100644 index 000000000..173a7b87f --- /dev/null +++ b/schema/models_category/pb/qm/abin/enum_options.yml @@ -0,0 +1,10 @@ +# --- Type enum slugs: Ab-initio models --- +gwApproximation: + - gw # GW models, e.g. G0W0 + +# --- Subtype enum slugs: GW models --- +# see GW Compendium: https://doi.org/10.3389/fchem.2019.00377 +gwSubtypes: + - g0w0 # G0W0 + - evgw0 # eigenvalue self-consistent G + - evgw # eigenvalue self-consistent GW diff --git a/schema/models_category/pb/qm/category_abin.json b/schema/models_category/pb/qm/category_abin.json index e686b7712..6e5d97f2b 100644 --- a/schema/models_category/pb/qm/category_abin.json +++ b/schema/models_category/pb/qm/category_abin.json @@ -9,12 +9,7 @@ ], "properties": { "tier3": { - "enum": [ - { - "name": "ab-initio", - "slug": "abin" - } - ] + "$ref": "enum_options.json#/abInitio" } } } diff --git a/schema/models_category/pb/qm/category_dft.json b/schema/models_category/pb/qm/category_dft.json index 6e51dc788..e68df21e7 100644 --- a/schema/models_category/pb/qm/category_dft.json +++ b/schema/models_category/pb/qm/category_dft.json @@ -9,12 +9,7 @@ ], "properties": { "tier3": { - "enum": [ - { - "name": "density functional theory", - "slug": "dft" - } - ] + "$ref": "enum_options.json#/densityFunctional" } } } diff --git a/schema/models_category/pb/qm/category_semp.json b/schema/models_category/pb/qm/category_semp.json index a907e2037..98260204d 100644 --- a/schema/models_category/pb/qm/category_semp.json +++ b/schema/models_category/pb/qm/category_semp.json @@ -9,12 +9,7 @@ ], "properties": { "tier3": { - "enum": [ - { - "name": "semi-empirical", - "slug": "semp" - } - ] + "$ref": "enum_options.json#/semiEmpirical" } } } diff --git a/schema/models_category/pb/qm/dft/category_ksdft.json b/schema/models_category/pb/qm/dft/category_ksdft.json index 58c7dc390..5f4483379 100644 --- a/schema/models_category/pb/qm/dft/category_ksdft.json +++ b/schema/models_category/pb/qm/dft/category_ksdft.json @@ -9,12 +9,7 @@ ], "properties": { "type": { - "enum": [ - { - "name": "Kohn-Sham DFT", - "slug": "ksdft" - } - ] + "$ref": "enum_options.json#/kohnSham" } } } diff --git a/schema/models_category/pb/qm/dft/enum_options.json b/schema/models_category/pb/qm/dft/enum_options.json new file mode 100644 index 000000000..8e8d0663a --- /dev/null +++ b/schema/models_category/pb/qm/dft/enum_options.json @@ -0,0 +1,7 @@ +{ + "kohnSham": { + "enum": [ + "ksdft" + ] + } +} diff --git a/schema/models_category/pb/qm/dft/enum_options.yml b/schema/models_category/pb/qm/dft/enum_options.yml new file mode 100644 index 000000000..5dc9c2c3a --- /dev/null +++ b/schema/models_category/pb/qm/dft/enum_options.yml @@ -0,0 +1,3 @@ +# --- Type enum slugs: Density-functional Theory --- +kohnSham: + - ksdft # Kohn-Sham DFT diff --git a/schema/models_category/pb/qm/dft/ksdft/category_double_hybrid.json b/schema/models_category/pb/qm/dft/ksdft/category_double_hybrid.json index af3d261d5..bf8540e75 100644 --- a/schema/models_category/pb/qm/dft/ksdft/category_double_hybrid.json +++ b/schema/models_category/pb/qm/dft/ksdft/category_double_hybrid.json @@ -9,12 +9,7 @@ ], "properties": { "subtype": { - "enum": [ - { - "name": "Double hybrid functional", - "slug": "double-hybrid" - } - ] + "$ref": "enum_options.json#/doubleHybrid" } } } diff --git a/schema/models_category/pb/qm/dft/ksdft/category_gga.json b/schema/models_category/pb/qm/dft/ksdft/category_gga.json index 85ffc0add..f95a3a107 100644 --- a/schema/models_category/pb/qm/dft/ksdft/category_gga.json +++ b/schema/models_category/pb/qm/dft/ksdft/category_gga.json @@ -9,12 +9,7 @@ ], "properties": { "subtype": { - "enum": [ - { - "name": "Generalized Gradient Approximation", - "slug": "gga" - } - ] + "$ref": "enum_options.json#/generalizedGradientApproximation" } } } diff --git a/schema/models_category/pb/qm/dft/ksdft/category_hybrid.json b/schema/models_category/pb/qm/dft/ksdft/category_hybrid.json index 5e3f18c2e..d3b37cba9 100644 --- a/schema/models_category/pb/qm/dft/ksdft/category_hybrid.json +++ b/schema/models_category/pb/qm/dft/ksdft/category_hybrid.json @@ -9,12 +9,7 @@ ], "properties": { "subtype": { - "enum": [ - { - "name": "Hybrid functional", - "slug": "hybrid" - } - ] + "$ref": "enum_options.json#/hybrid" } } } diff --git a/schema/models_category/pb/qm/dft/ksdft/category_lda.json b/schema/models_category/pb/qm/dft/ksdft/category_lda.json index 76f20ece9..dc69605ba 100644 --- a/schema/models_category/pb/qm/dft/ksdft/category_lda.json +++ b/schema/models_category/pb/qm/dft/ksdft/category_lda.json @@ -9,12 +9,7 @@ ], "properties": { "subtype": { - "enum": [ - { - "name": "Local Density Approximation", - "slug": "lda" - } - ] + "$ref": "enum_options.json#/localDensityApproximation" } } } diff --git a/schema/models_category/pb/qm/dft/ksdft/category_mgga.json b/schema/models_category/pb/qm/dft/ksdft/category_mgga.json index 4ea291506..511a61533 100644 --- a/schema/models_category/pb/qm/dft/ksdft/category_mgga.json +++ b/schema/models_category/pb/qm/dft/ksdft/category_mgga.json @@ -9,12 +9,7 @@ ], "properties": { "subtype": { - "enum": [ - { - "name": "Meta Generalized Gradient Approximation", - "slug": "mgga" - } - ] + "$ref": "enum_options.json#/metaGGA" } } } diff --git a/schema/models_category/pb/qm/dft/ksdft/enum_options.json b/schema/models_category/pb/qm/dft/ksdft/enum_options.json new file mode 100644 index 000000000..1c41ab07f --- /dev/null +++ b/schema/models_category/pb/qm/dft/ksdft/enum_options.json @@ -0,0 +1,27 @@ +{ + "localDensityApproximation": { + "enum": [ + "lda" + ] + }, + "generalizedGradientApproximation": { + "enum": [ + "gga" + ] + }, + "metaGGA": { + "enum": [ + "mgga" + ] + }, + "hybrid": { + "enum": [ + "hybrid" + ] + }, + "doubleHybrid": { + "enum": [ + "double-hybrid" + ] + } +} diff --git a/schema/models_category/pb/qm/dft/ksdft/enum_options.yml b/schema/models_category/pb/qm/dft/ksdft/enum_options.yml new file mode 100644 index 000000000..c501267ca --- /dev/null +++ b/schema/models_category/pb/qm/dft/ksdft/enum_options.yml @@ -0,0 +1,11 @@ +# --- Subtype enum options: Kohn-Sham DFT --- +localDensityApproximation: + - lda # LDA functional, e.g. PZ81, SVWN5 +generalizedGradientApproximation: + - gga # GGA functionals, e.g. PBE +metaGGA: + - mgga # meta-GGA functionals, e.g. TPSS +hybrid: + - hybrid # Hybrid functionals, e.g. B3LYP +doubleHybrid: + - double-hybrid diff --git a/schema/models_category/pb/qm/enum_options.json b/schema/models_category/pb/qm/enum_options.json new file mode 100644 index 000000000..edfd1411d --- /dev/null +++ b/schema/models_category/pb/qm/enum_options.json @@ -0,0 +1,17 @@ +{ + "abInitio": { + "enum": [ + "abin" + ] + }, + "densityFunctional": { + "enum": [ + "dft" + ] + }, + "semiEmpirical": { + "enum": [ + "semp" + ] + } +} diff --git a/schema/models_category/pb/qm/enum_options.yml b/schema/models_category/pb/qm/enum_options.yml new file mode 100644 index 000000000..ee358fe4b --- /dev/null +++ b/schema/models_category/pb/qm/enum_options.yml @@ -0,0 +1,7 @@ +# --- Tier 3 enum slugs: Quantum-mechanical models --- +abInitio: + - abin # Ab-initio models, e.g. Hartree-Fock, Configuration Interaction, etc. +densityFunctional: + - dft # Density functional based models, e.g. Kohn-Sham DFT +semiEmpirical: + - semp # Semi-empirical models, e.g. INDO, NDDO, AM1, PM3 diff --git a/schema/models_category/st/category_det.json b/schema/models_category/st/category_det.json index 88771c2a7..b583c94f3 100644 --- a/schema/models_category/st/category_det.json +++ b/schema/models_category/st/category_det.json @@ -8,12 +8,7 @@ ], "properties": { "tier2": { - "enum": [ - { - "name": "deterministic", - "slug": "det" - } - ] + "$ref": "enum_options.json#/deterministic" } } } diff --git a/schema/models_category/st/det/category_ml.json b/schema/models_category/st/det/category_ml.json index 8402a4eb7..045558869 100644 --- a/schema/models_category/st/det/category_ml.json +++ b/schema/models_category/st/det/category_ml.json @@ -9,12 +9,7 @@ ], "properties": { "tier3": { - "enum": [ - { - "name": "machine learning", - "slug": "ml" - } - ] + "$ref": "enum_options.json#/machineLearning" } } } diff --git a/schema/models_category/st/det/enum_options.json b/schema/models_category/st/det/enum_options.json new file mode 100644 index 000000000..082d59592 --- /dev/null +++ b/schema/models_category/st/det/enum_options.json @@ -0,0 +1,7 @@ +{ + "machineLearning": { + "enum": [ + "ml" + ] + } +} diff --git a/schema/models_category/st/det/enum_options.yml b/schema/models_category/st/det/enum_options.yml new file mode 100644 index 000000000..d91501c1b --- /dev/null +++ b/schema/models_category/st/det/enum_options.yml @@ -0,0 +1,3 @@ +# --- Tier 3 enum slugs: Deterministic models --- +machineLearning: + - ml # Machine learning model category diff --git a/schema/models_category/st/det/ml/category_re.json b/schema/models_category/st/det/ml/category_re.json index 603caab7d..f29e80cba 100644 --- a/schema/models_category/st/det/ml/category_re.json +++ b/schema/models_category/st/det/ml/category_re.json @@ -1,7 +1,7 @@ { "schemaId": "models-category/st/det/ml/category-re", "$schema": "http://json-schema.org/draft-04/schema#", - "title": "regression category schema", + "title": "regression model schema", "allOf": [ { "$ref": "../category_ml.json" @@ -9,12 +9,7 @@ ], "properties": { "type": { - "enum": [ - { - "name": "regression", - "slug": "re" - } - ] + "$ref": "enum_options.json#/regression" } } } diff --git a/schema/models_category/st/det/ml/enum_options.json b/schema/models_category/st/det/ml/enum_options.json new file mode 100644 index 000000000..5b37b5951 --- /dev/null +++ b/schema/models_category/st/det/ml/enum_options.json @@ -0,0 +1,7 @@ +{ + "regression": { + "enum": [ + "re" + ] + } +} diff --git a/schema/models_category/st/det/ml/enum_options.yml b/schema/models_category/st/det/ml/enum_options.yml new file mode 100644 index 000000000..6ae0eed4b --- /dev/null +++ b/schema/models_category/st/det/ml/enum_options.yml @@ -0,0 +1,3 @@ +# --- Type enum slugs: Machine Learning models --- +regression: + - re diff --git a/schema/models_category/st/enum_options.json b/schema/models_category/st/enum_options.json new file mode 100644 index 000000000..6e69759cf --- /dev/null +++ b/schema/models_category/st/enum_options.json @@ -0,0 +1,7 @@ +{ + "deterministic": { + "enum": [ + "det" + ] + } +} diff --git a/schema/models_category/st/enum_options.yml b/schema/models_category/st/enum_options.yml new file mode 100644 index 000000000..c39cd3c00 --- /dev/null +++ b/schema/models_category/st/enum_options.yml @@ -0,0 +1,3 @@ +# --- Tier 2 enum slugs: Statistical models --- +deterministic: + - det # deterministic model category From 973ea304bdc819d42f68b1b89e0544a73b1a6fb5 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Fri, 5 May 2023 16:15:23 -0700 Subject: [PATCH 086/135] chore: rename model category files --- .../models_category/pb/qm/abin/{category_gw.json => gw.json} | 0 .../pb/qm/dft/{category_ksdft.json => ksdft.json} | 0 .../models_category/pb/qm/{category_semp.json => semp.json} | 0 schema/models_category/{category_pb.json => pb.json} | 2 +- schema/models_category/pb/{category_qm.json => qm.json} | 4 ++-- .../models_category/pb/qm/{category_abin.json => abin.json} | 4 ++-- .../models_category/pb/qm/abin/{category_gw.json => gw.json} | 4 ++-- schema/models_category/pb/qm/{category_dft.json => dft.json} | 4 ++-- .../pb/qm/dft/{category_ksdft.json => ksdft.json} | 4 ++-- .../ksdft/{category_double_hybrid.json => double_hybrid.json} | 4 ++-- .../pb/qm/dft/ksdft/{category_gga.json => gga.json} | 4 ++-- .../pb/qm/dft/ksdft/{category_hybrid.json => hybrid.json} | 4 ++-- .../pb/qm/dft/ksdft/{category_lda.json => lda.json} | 4 ++-- .../pb/qm/dft/ksdft/{category_mgga.json => mgga.json} | 4 ++-- .../models_category/pb/qm/{category_semp.json => semp.json} | 4 ++-- schema/models_category/{category_st.json => st.json} | 2 +- schema/models_category/st/{category_det.json => det.json} | 4 ++-- schema/models_category/st/det/{category_ml.json => ml.json} | 4 ++-- .../models_category/st/det/ml/{category_re.json => re.json} | 4 ++-- schema/models_directory/double_hybrid.json | 2 +- schema/models_directory/gga.json | 2 +- schema/models_directory/gw.json | 2 +- schema/models_directory/hybrid.json | 2 +- schema/models_directory/lda.json | 2 +- schema/models_directory/mgga.json | 2 +- schema/models_directory/re.json | 2 +- 26 files changed, 37 insertions(+), 37 deletions(-) rename example/models_category/pb/qm/abin/{category_gw.json => gw.json} (100%) rename example/models_category/pb/qm/dft/{category_ksdft.json => ksdft.json} (100%) rename example/models_category/pb/qm/{category_semp.json => semp.json} (100%) rename schema/models_category/{category_pb.json => pb.json} (88%) rename schema/models_category/pb/{category_qm.json => qm.json} (79%) rename schema/models_category/pb/qm/{category_abin.json => abin.json} (78%) rename schema/models_category/pb/qm/abin/{category_gw.json => gw.json} (88%) rename schema/models_category/pb/qm/{category_dft.json => dft.json} (79%) rename schema/models_category/pb/qm/dft/{category_ksdft.json => ksdft.json} (77%) rename schema/models_category/pb/qm/dft/ksdft/{category_double_hybrid.json => double_hybrid.json} (76%) rename schema/models_category/pb/qm/dft/ksdft/{category_gga.json => gga.json} (77%) rename schema/models_category/pb/qm/dft/ksdft/{category_hybrid.json => hybrid.json} (76%) rename schema/models_category/pb/qm/dft/ksdft/{category_lda.json => lda.json} (77%) rename schema/models_category/pb/qm/dft/ksdft/{category_mgga.json => mgga.json} (78%) rename schema/models_category/pb/qm/{category_semp.json => semp.json} (78%) rename schema/models_category/{category_st.json => st.json} (88%) rename schema/models_category/st/{category_det.json => det.json} (76%) rename schema/models_category/st/det/{category_ml.json => ml.json} (78%) rename schema/models_category/st/det/ml/{category_re.json => re.json} (77%) diff --git a/example/models_category/pb/qm/abin/category_gw.json b/example/models_category/pb/qm/abin/gw.json similarity index 100% rename from example/models_category/pb/qm/abin/category_gw.json rename to example/models_category/pb/qm/abin/gw.json diff --git a/example/models_category/pb/qm/dft/category_ksdft.json b/example/models_category/pb/qm/dft/ksdft.json similarity index 100% rename from example/models_category/pb/qm/dft/category_ksdft.json rename to example/models_category/pb/qm/dft/ksdft.json diff --git a/example/models_category/pb/qm/category_semp.json b/example/models_category/pb/qm/semp.json similarity index 100% rename from example/models_category/pb/qm/category_semp.json rename to example/models_category/pb/qm/semp.json diff --git a/schema/models_category/category_pb.json b/schema/models_category/pb.json similarity index 88% rename from schema/models_category/category_pb.json rename to schema/models_category/pb.json index 0d91821bc..eeab18263 100644 --- a/schema/models_category/category_pb.json +++ b/schema/models_category/pb.json @@ -1,5 +1,5 @@ { - "schemaId": "models-category/category-pb", + "schemaId": "models-category/pb", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_category/pb/category_qm.json b/schema/models_category/pb/qm.json similarity index 79% rename from schema/models_category/pb/category_qm.json rename to schema/models_category/pb/qm.json index 38027ae07..6aee4102a 100644 --- a/schema/models_category/pb/category_qm.json +++ b/schema/models_category/pb/qm.json @@ -1,10 +1,10 @@ { - "schemaId": "models-category/pb/category-qm", + "schemaId": "models-category/pb/qm", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Quantum mechanical category schema", "allOf": [ { - "$ref": "../category_pb.json" + "$ref": "../pb.json" } ], "properties": { diff --git a/schema/models_category/pb/qm/category_abin.json b/schema/models_category/pb/qm/abin.json similarity index 78% rename from schema/models_category/pb/qm/category_abin.json rename to schema/models_category/pb/qm/abin.json index e686b7712..4913fc1c8 100644 --- a/schema/models_category/pb/qm/category_abin.json +++ b/schema/models_category/pb/qm/abin.json @@ -1,10 +1,10 @@ { - "schemaId": "models-category/pb/qm/category-abin", + "schemaId": "models-category/pb/qm/abin", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Ab initio category schema", "allOf": [ { - "$ref": "../category_qm.json" + "$ref": "../qm.json" } ], "properties": { diff --git a/schema/models_category/pb/qm/abin/category_gw.json b/schema/models_category/pb/qm/abin/gw.json similarity index 88% rename from schema/models_category/pb/qm/abin/category_gw.json rename to schema/models_category/pb/qm/abin/gw.json index 2aadf71f7..b86e3190d 100644 --- a/schema/models_category/pb/qm/abin/category_gw.json +++ b/schema/models_category/pb/qm/abin/gw.json @@ -1,10 +1,10 @@ { - "schemaId": "models-category/pb/qm/abin/category-gw", + "schemaId": "models-category/pb/qm/abin/gw", "$schema": "http://json-schema.org/draft-04/schema#", "title": "GW category schema", "allOf": [ { - "$ref": "../category_abin.json" + "$ref": "../abin.json" } ], "properties": { diff --git a/schema/models_category/pb/qm/category_dft.json b/schema/models_category/pb/qm/dft.json similarity index 79% rename from schema/models_category/pb/qm/category_dft.json rename to schema/models_category/pb/qm/dft.json index 6e51dc788..4e477f45e 100644 --- a/schema/models_category/pb/qm/category_dft.json +++ b/schema/models_category/pb/qm/dft.json @@ -1,10 +1,10 @@ { - "schemaId": "models-category/pb/qm/category-dft", + "schemaId": "models-category/pb/qm/dft", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Density functional theory category schema", "allOf": [ { - "$ref": "../category_qm.json" + "$ref": "../qm.json" } ], "properties": { diff --git a/schema/models_category/pb/qm/dft/category_ksdft.json b/schema/models_category/pb/qm/dft/ksdft.json similarity index 77% rename from schema/models_category/pb/qm/dft/category_ksdft.json rename to schema/models_category/pb/qm/dft/ksdft.json index 58c7dc390..b4e6b0c89 100644 --- a/schema/models_category/pb/qm/dft/category_ksdft.json +++ b/schema/models_category/pb/qm/dft/ksdft.json @@ -1,10 +1,10 @@ { - "schemaId": "models-category/pb/qm/dft/category-ksdft", + "schemaId": "models-category/pb/qm/dft/ksdft", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Kohn-Sham DFT category schema", "allOf": [ { - "$ref": "../category_dft.json" + "$ref": "../dft.json" } ], "properties": { diff --git a/schema/models_category/pb/qm/dft/ksdft/category_double_hybrid.json b/schema/models_category/pb/qm/dft/ksdft/double_hybrid.json similarity index 76% rename from schema/models_category/pb/qm/dft/ksdft/category_double_hybrid.json rename to schema/models_category/pb/qm/dft/ksdft/double_hybrid.json index af3d261d5..0031c5417 100644 --- a/schema/models_category/pb/qm/dft/ksdft/category_double_hybrid.json +++ b/schema/models_category/pb/qm/dft/ksdft/double_hybrid.json @@ -1,10 +1,10 @@ { - "schemaId": "models-category/pb/qm/dft/ksdft/category-double-hybrid", + "schemaId": "models-category/pb/qm/dft/ksdft/double-hybrid", "$schema": "http://json-schema.org/draft-04/schema#", "title": "DFT double hybrid functional category schema", "allOf": [ { - "$ref": "../category_ksdft.json" + "$ref": "../ksdft.json" } ], "properties": { diff --git a/schema/models_category/pb/qm/dft/ksdft/category_gga.json b/schema/models_category/pb/qm/dft/ksdft/gga.json similarity index 77% rename from schema/models_category/pb/qm/dft/ksdft/category_gga.json rename to schema/models_category/pb/qm/dft/ksdft/gga.json index 85ffc0add..1fdab3dcd 100644 --- a/schema/models_category/pb/qm/dft/ksdft/category_gga.json +++ b/schema/models_category/pb/qm/dft/ksdft/gga.json @@ -1,10 +1,10 @@ { - "schemaId": "models-category/pb/qm/dft/ksdft/category-gga", + "schemaId": "models-category/pb/qm/dft/ksdft/gga", "$schema": "http://json-schema.org/draft-04/schema#", "title": "DFT GGA functional category schema", "allOf": [ { - "$ref": "../category_ksdft.json" + "$ref": "../ksdft.json" } ], "properties": { diff --git a/schema/models_category/pb/qm/dft/ksdft/category_hybrid.json b/schema/models_category/pb/qm/dft/ksdft/hybrid.json similarity index 76% rename from schema/models_category/pb/qm/dft/ksdft/category_hybrid.json rename to schema/models_category/pb/qm/dft/ksdft/hybrid.json index 5e3f18c2e..0dcf1a0f2 100644 --- a/schema/models_category/pb/qm/dft/ksdft/category_hybrid.json +++ b/schema/models_category/pb/qm/dft/ksdft/hybrid.json @@ -1,10 +1,10 @@ { - "schemaId": "models-category/pb/qm/dft/ksdft/category-hybrid", + "schemaId": "models-category/pb/qm/dft/ksdft/hybrid", "$schema": "http://json-schema.org/draft-04/schema#", "title": "DFT hybrid functional category schema", "allOf": [ { - "$ref": "../category_ksdft.json" + "$ref": "../ksdft.json" } ], "properties": { diff --git a/schema/models_category/pb/qm/dft/ksdft/category_lda.json b/schema/models_category/pb/qm/dft/ksdft/lda.json similarity index 77% rename from schema/models_category/pb/qm/dft/ksdft/category_lda.json rename to schema/models_category/pb/qm/dft/ksdft/lda.json index 76f20ece9..e440e0746 100644 --- a/schema/models_category/pb/qm/dft/ksdft/category_lda.json +++ b/schema/models_category/pb/qm/dft/ksdft/lda.json @@ -1,10 +1,10 @@ { - "schemaId": "models-category/pb/qm/dft/ksdft/category-lda", + "schemaId": "models-category/pb/qm/dft/ksdft/lda", "$schema": "http://json-schema.org/draft-04/schema#", "title": "DFT LDA functional category schema", "allOf": [ { - "$ref": "../category_ksdft.json" + "$ref": "../ksdft.json" } ], "properties": { diff --git a/schema/models_category/pb/qm/dft/ksdft/category_mgga.json b/schema/models_category/pb/qm/dft/ksdft/mgga.json similarity index 78% rename from schema/models_category/pb/qm/dft/ksdft/category_mgga.json rename to schema/models_category/pb/qm/dft/ksdft/mgga.json index 4ea291506..a482e814c 100644 --- a/schema/models_category/pb/qm/dft/ksdft/category_mgga.json +++ b/schema/models_category/pb/qm/dft/ksdft/mgga.json @@ -1,10 +1,10 @@ { - "schemaId": "models-category/pb/qm/dft/ksdft/category-mgga", + "schemaId": "models-category/pb/qm/dft/ksdft/mgga", "$schema": "http://json-schema.org/draft-04/schema#", "title": "DFT meta-GGA functional category schema", "allOf": [ { - "$ref": "../category_ksdft.json" + "$ref": "../ksdft.json" } ], "properties": { diff --git a/schema/models_category/pb/qm/category_semp.json b/schema/models_category/pb/qm/semp.json similarity index 78% rename from schema/models_category/pb/qm/category_semp.json rename to schema/models_category/pb/qm/semp.json index a907e2037..bf2b212db 100644 --- a/schema/models_category/pb/qm/category_semp.json +++ b/schema/models_category/pb/qm/semp.json @@ -1,10 +1,10 @@ { - "schemaId": "models-category/pb/qm/category-semp", + "schemaId": "models-category/pb/qm/semp", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Semi-empirical category schema", "allOf": [ { - "$ref": "../category_qm.json" + "$ref": "../qm.json" } ], "properties": { diff --git a/schema/models_category/category_st.json b/schema/models_category/st.json similarity index 88% rename from schema/models_category/category_st.json rename to schema/models_category/st.json index 82a448bac..5c352ee9a 100644 --- a/schema/models_category/category_st.json +++ b/schema/models_category/st.json @@ -1,5 +1,5 @@ { - "schemaId": "models-category/category-st", + "schemaId": "models-category/st", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_category/st/category_det.json b/schema/models_category/st/det.json similarity index 76% rename from schema/models_category/st/category_det.json rename to schema/models_category/st/det.json index 88771c2a7..35d94a5f5 100644 --- a/schema/models_category/st/category_det.json +++ b/schema/models_category/st/det.json @@ -1,9 +1,9 @@ { - "schemaId": "models-category/st/category-det", + "schemaId": "models-category/st/det", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { - "$ref": "../category_st.json" + "$ref": "../st.json" } ], "properties": { diff --git a/schema/models_category/st/det/category_ml.json b/schema/models_category/st/det/ml.json similarity index 78% rename from schema/models_category/st/det/category_ml.json rename to schema/models_category/st/det/ml.json index 8402a4eb7..18ff294e3 100644 --- a/schema/models_category/st/det/category_ml.json +++ b/schema/models_category/st/det/ml.json @@ -1,10 +1,10 @@ { - "schemaId": "models-category/st/det/category-ml", + "schemaId": "models-category/st/det/ml", "$schema": "http://json-schema.org/draft-04/schema#", "title": "machine learning model schema", "allOf": [ { - "$ref": "../category_det.json" + "$ref": "../det.json" } ], "properties": { diff --git a/schema/models_category/st/det/ml/category_re.json b/schema/models_category/st/det/ml/re.json similarity index 77% rename from schema/models_category/st/det/ml/category_re.json rename to schema/models_category/st/det/ml/re.json index 603caab7d..885ede650 100644 --- a/schema/models_category/st/det/ml/category_re.json +++ b/schema/models_category/st/det/ml/re.json @@ -1,10 +1,10 @@ { - "schemaId": "models-category/st/det/ml/category-re", + "schemaId": "models-category/st/det/ml/re", "$schema": "http://json-schema.org/draft-04/schema#", "title": "regression category schema", "allOf": [ { - "$ref": "../category_ml.json" + "$ref": "../ml.json" } ], "properties": { diff --git a/schema/models_directory/double_hybrid.json b/schema/models_directory/double_hybrid.json index 7f009fac5..5df907f9a 100644 --- a/schema/models_directory/double_hybrid.json +++ b/schema/models_directory/double_hybrid.json @@ -9,7 +9,7 @@ ], "properties": { "categories": { - "$ref": "../models_category/pb/qm/dft/ksdft/category_double_hybrid.json" + "$ref": "../models_category/pb/qm/dft/ksdft/double_hybrid.json" }, "parameters": { "allOf": [ diff --git a/schema/models_directory/gga.json b/schema/models_directory/gga.json index f768bb54b..caf7b5233 100644 --- a/schema/models_directory/gga.json +++ b/schema/models_directory/gga.json @@ -9,7 +9,7 @@ ], "properties": { "categories": { - "$ref": "../models_category/pb/qm/dft/ksdft/category_gga.json" + "$ref": "../models_category/pb/qm/dft/ksdft/gga.json" }, "parameters": { "allOf": [ diff --git a/schema/models_directory/gw.json b/schema/models_directory/gw.json index 7ce3c0934..9332ee44e 100644 --- a/schema/models_directory/gw.json +++ b/schema/models_directory/gw.json @@ -9,7 +9,7 @@ ], "properties": { "categories": { - "$ref": "../models_category/pb/qm/abin/category_gw.json" + "$ref": "../models_category/pb/qm/abin/gw.json" }, "parameters": { "allOf": [ diff --git a/schema/models_directory/hybrid.json b/schema/models_directory/hybrid.json index 9994c4676..fd97d94b6 100644 --- a/schema/models_directory/hybrid.json +++ b/schema/models_directory/hybrid.json @@ -9,7 +9,7 @@ ], "properties": { "categories": { - "$ref": "../models_category/pb/qm/dft/ksdft/category_hybrid.json" + "$ref": "../models_category/pb/qm/dft/ksdft/hybrid.json" }, "parameters": { "allOf": [ diff --git a/schema/models_directory/lda.json b/schema/models_directory/lda.json index 9f451a5c8..a29588a6d 100644 --- a/schema/models_directory/lda.json +++ b/schema/models_directory/lda.json @@ -9,7 +9,7 @@ ], "properties": { "categories": { - "$ref": "../models_category/pb/qm/dft/ksdft/category_lda.json" + "$ref": "../models_category/pb/qm/dft/ksdft/lda.json" }, "parameters": { "allOf": [ diff --git a/schema/models_directory/mgga.json b/schema/models_directory/mgga.json index 77a8e71f3..7fdb1dea2 100644 --- a/schema/models_directory/mgga.json +++ b/schema/models_directory/mgga.json @@ -9,7 +9,7 @@ ], "properties": { "categories": { - "$ref": "../models_category/pb/qm/dft/ksdft/category_mgga.json" + "$ref": "../models_category/pb/qm/dft/ksdft/mgga.json" }, "parameters": { "allOf": [ diff --git a/schema/models_directory/re.json b/schema/models_directory/re.json index 345e1ce91..02e9c1d7d 100644 --- a/schema/models_directory/re.json +++ b/schema/models_directory/re.json @@ -10,7 +10,7 @@ ], "properties": { "categories": { - "$ref": "../models_category/st/det/ml/category_re.json" + "$ref": "../models_category/st/det/ml/re.json" } } } From df6235c48a44747cbcf9a96b5176ad204e26be8b Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Fri, 5 May 2023 17:58:32 -0700 Subject: [PATCH 087/135] chore: add schema id to enum_options --- schema/methods_category/physical/qm/wf/enum_options.json | 1 + schema/methods_directory/physical/ao/enum_options.json | 1 + schema/model/mixins/dft/enum_options.json | 1 + schema/model/mixins/enum_options.json | 1 + 4 files changed, 4 insertions(+) diff --git a/schema/methods_category/physical/qm/wf/enum_options.json b/schema/methods_category/physical/qm/wf/enum_options.json index b3026e241..79d07edfc 100644 --- a/schema/methods_category/physical/qm/wf/enum_options.json +++ b/schema/methods_category/physical/qm/wf/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "methods-category/physical/qm/wf/enum-options", "planewave": { "enum": [ "pw" diff --git a/schema/methods_directory/physical/ao/enum_options.json b/schema/methods_directory/physical/ao/enum_options.json index f81b5d1da..f99deb2b0 100644 --- a/schema/methods_directory/physical/ao/enum_options.json +++ b/schema/methods_directory/physical/ao/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "methods-directory/physical/ao/enum-options", "popleAoBasis": { "enum": [ "3-21G", diff --git a/schema/model/mixins/dft/enum_options.json b/schema/model/mixins/dft/enum_options.json index 062b6f1e9..39e88b998 100644 --- a/schema/model/mixins/dft/enum_options.json +++ b/schema/model/mixins/dft/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "model/mixins/dft/enum-options", "lda": { "enum": [ "pz" diff --git a/schema/model/mixins/enum_options.json b/schema/model/mixins/enum_options.json index 5e6c2e30a..a743af288 100644 --- a/schema/model/mixins/enum_options.json +++ b/schema/model/mixins/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "model/mixins/enum-options", "spinPolarization": { "enum": [ "none", From 57e90f90e776ab7fbfd04690fbc5bf493eb61289 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Mon, 15 May 2023 20:17:00 -0700 Subject: [PATCH 088/135] chore: use lowercase enums --- schema/model/mixins/enum_options.json | 11 +++++------ schema/model/mixins/enum_options.yml | 11 +++++------ 2 files changed, 10 insertions(+), 12 deletions(-) diff --git a/schema/model/mixins/enum_options.json b/schema/model/mixins/enum_options.json index a743af288..e2f09c43b 100644 --- a/schema/model/mixins/enum_options.json +++ b/schema/model/mixins/enum_options.json @@ -9,16 +9,15 @@ }, "dispersionCorrection": { "enum": [ - "none", - "DFT-D2", - "DFT-D3", - "XDM", - "TS" + "dft-d2", + "dft-d3", + "xdm", + "ts" ] }, "hubbardType": { "enum": [ - "U" + "u" ] } } diff --git a/schema/model/mixins/enum_options.yml b/schema/model/mixins/enum_options.yml index a16cc6599..83a40e691 100644 --- a/schema/model/mixins/enum_options.yml +++ b/schema/model/mixins/enum_options.yml @@ -3,10 +3,9 @@ spinPolarization: - collinear - non-collinear dispersionCorrection: - - none - - DFT-D2 - - DFT-D3 - - XDM - - TS + - dft-d2 + - dft-d3 + - xdm + - ts hubbardType: - - U + - u From c97dc9a1a3710c5e711191961d448a26fc37324f Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Tue, 16 May 2023 19:44:36 -0700 Subject: [PATCH 089/135] chore: remove none option --- schema/model/mixins/enum_options.json | 1 - schema/model/mixins/enum_options.yml | 1 - 2 files changed, 2 deletions(-) diff --git a/schema/model/mixins/enum_options.json b/schema/model/mixins/enum_options.json index e2f09c43b..26cd56caa 100644 --- a/schema/model/mixins/enum_options.json +++ b/schema/model/mixins/enum_options.json @@ -2,7 +2,6 @@ "schemaId": "model/mixins/enum-options", "spinPolarization": { "enum": [ - "none", "collinear", "non-collinear" ] diff --git a/schema/model/mixins/enum_options.yml b/schema/model/mixins/enum_options.yml index 83a40e691..cca38e499 100644 --- a/schema/model/mixins/enum_options.yml +++ b/schema/model/mixins/enum_options.yml @@ -1,5 +1,4 @@ spinPolarization: - - none - collinear - non-collinear dispersionCorrection: From f68efbcc2db6993a954ff8db8df0f95e9a7b5ac5 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Thu, 1 Jun 2023 14:36:49 +0300 Subject: [PATCH 090/135] chore: add schemaId to enum_options files --- schema/methods_category/mathematical/diff/enum_options.json | 1 + schema/methods_category/mathematical/discr/enum_options.json | 1 + .../methods_category/mathematical/discr/mesh/enum_options.json | 1 + .../mathematical/discr/mesh/struct/enum_options.json | 1 + schema/methods_category/mathematical/enum_options.json | 1 + schema/methods_category/mathematical/fapprx/enum_options.json | 1 + .../methods_category/mathematical/fapprx/ipol/enum_options.json | 1 + .../mathematical/intgr/analytic/enum_options.json | 1 + .../methods_category/mathematical/intgr/diffeq/enum_options.json | 1 + schema/methods_category/mathematical/intgr/enum_options.json | 1 + .../mathematical/intgr/numquad/enum_options.json | 1 + .../methods_category/mathematical/intgr/transf/enum_options.json | 1 + .../methods_category/mathematical/linalg/diag/enum_options.json | 1 + schema/methods_category/mathematical/linalg/enum_options.json | 1 + schema/methods_category/mathematical/opt/diff/enum_options.json | 1 + .../mathematical/opt/diff/ordern/enum_options.json | 1 + schema/methods_category/mathematical/opt/enum_options.json | 1 + schema/methods_category/mathematical/opt/ndiff/enum_options.json | 1 + schema/methods_category/mathematical/opt/root/enum_options.json | 1 + schema/methods_category/physical/enum_options.json | 1 + schema/methods_category/physical/qm/enum_options.json | 1 + schema/models_category/enum_options.json | 1 + schema/models_category/pb/enum_options.json | 1 + schema/models_category/pb/qm/abin/enum_options.json | 1 + schema/models_category/pb/qm/dft/enum_options.json | 1 + schema/models_category/pb/qm/dft/ksdft/enum_options.json | 1 + schema/models_category/pb/qm/enum_options.json | 1 + schema/models_category/st/det/enum_options.json | 1 + schema/models_category/st/det/ml/enum_options.json | 1 + schema/models_category/st/enum_options.json | 1 + 30 files changed, 30 insertions(+) diff --git a/schema/methods_category/mathematical/diff/enum_options.json b/schema/methods_category/mathematical/diff/enum_options.json index 502c001e8..ecb0deb5e 100644 --- a/schema/methods_category/mathematical/diff/enum_options.json +++ b/schema/methods_category/mathematical/diff/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "methods-category/mathematical/diff/enum-options", "finiteDifference": { "enum": [ "fd" diff --git a/schema/methods_category/mathematical/discr/enum_options.json b/schema/methods_category/mathematical/discr/enum_options.json index 3ead54464..5fb61a3d8 100644 --- a/schema/methods_category/mathematical/discr/enum_options.json +++ b/schema/methods_category/mathematical/discr/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "methods-category/mathematical/discr/enum-options", "meshing": { "enum": [ "mesh" diff --git a/schema/methods_category/mathematical/discr/mesh/enum_options.json b/schema/methods_category/mathematical/discr/mesh/enum_options.json index 0c1d64696..f4eac8d13 100644 --- a/schema/methods_category/mathematical/discr/mesh/enum_options.json +++ b/schema/methods_category/mathematical/discr/mesh/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "methods-category/mathematical/discr/mesh/enum-options", "hybridMesh": { "enum": [ "hybrid" diff --git a/schema/methods_category/mathematical/discr/mesh/struct/enum_options.json b/schema/methods_category/mathematical/discr/mesh/struct/enum_options.json index fbbba64e6..c4c356865 100644 --- a/schema/methods_category/mathematical/discr/mesh/struct/enum_options.json +++ b/schema/methods_category/mathematical/discr/mesh/struct/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "methods-category/mathematical/discr/mesh/struct/enum-options", "cartesian": { "enum": [ "cartesian" diff --git a/schema/methods_category/mathematical/enum_options.json b/schema/methods_category/mathematical/enum_options.json index 3eff75f70..0000c391f 100644 --- a/schema/methods_category/mathematical/enum_options.json +++ b/schema/methods_category/mathematical/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "methods-category/mathematical/enum-options", "differentiation": { "enum": [ "diff" diff --git a/schema/methods_category/mathematical/fapprx/enum_options.json b/schema/methods_category/mathematical/fapprx/enum_options.json index 839f2e095..39fa92e14 100644 --- a/schema/methods_category/mathematical/fapprx/enum_options.json +++ b/schema/methods_category/mathematical/fapprx/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "methods-category/mathematical/fapprx/enum-options", "basisExpansion": { "enum": [ "basisExp" diff --git a/schema/methods_category/mathematical/fapprx/ipol/enum_options.json b/schema/methods_category/mathematical/fapprx/ipol/enum_options.json index 989c3382d..af38a7096 100644 --- a/schema/methods_category/mathematical/fapprx/ipol/enum_options.json +++ b/schema/methods_category/mathematical/fapprx/ipol/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "methods-category/mathematical/fapprx/ipol/enum-options", "linear": { "enum": [ "lin" diff --git a/schema/methods_category/mathematical/intgr/analytic/enum_options.json b/schema/methods_category/mathematical/intgr/analytic/enum_options.json index ad658411d..ab28b4fc5 100644 --- a/schema/methods_category/mathematical/intgr/analytic/enum_options.json +++ b/schema/methods_category/mathematical/intgr/analytic/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "methods-category/mathematical/intgr/analytic/enum-options", "volume": { "enum": [ "volume" diff --git a/schema/methods_category/mathematical/intgr/diffeq/enum_options.json b/schema/methods_category/mathematical/intgr/diffeq/enum_options.json index 0d9c80c8a..ad7b0cd63 100644 --- a/schema/methods_category/mathematical/intgr/diffeq/enum_options.json +++ b/schema/methods_category/mathematical/intgr/diffeq/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "methods-category/mathematical/intgr/diffeq/enum-options", "firstOrder": { "enum": [ "order1" diff --git a/schema/methods_category/mathematical/intgr/enum_options.json b/schema/methods_category/mathematical/intgr/enum_options.json index 4acbc3b57..9f240656e 100644 --- a/schema/methods_category/mathematical/intgr/enum_options.json +++ b/schema/methods_category/mathematical/intgr/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "methods-category/mathematical/intgr/enum-options", "analytic": { "enum": [ "analytic" diff --git a/schema/methods_category/mathematical/intgr/numquad/enum_options.json b/schema/methods_category/mathematical/intgr/numquad/enum_options.json index e771de4e9..a1ae63821 100644 --- a/schema/methods_category/mathematical/intgr/numquad/enum_options.json +++ b/schema/methods_category/mathematical/intgr/numquad/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "methods-category/mathematical/intgr/numquad/enum-options", "gaussQuadrature": { "enum": [ "gauss" diff --git a/schema/methods_category/mathematical/intgr/transf/enum_options.json b/schema/methods_category/mathematical/intgr/transf/enum_options.json index 9e6322836..7306da34d 100644 --- a/schema/methods_category/mathematical/intgr/transf/enum_options.json +++ b/schema/methods_category/mathematical/intgr/transf/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "methods-category/mathematical/intgr/transf/enum-options", "fourierTransformation": { "enum": [ "fourier" diff --git a/schema/methods_category/mathematical/linalg/diag/enum_options.json b/schema/methods_category/mathematical/linalg/diag/enum_options.json index 4b957db70..cf0e67a8f 100644 --- a/schema/methods_category/mathematical/linalg/diag/enum_options.json +++ b/schema/methods_category/mathematical/linalg/diag/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "methods-category/mathematical/linalg/diag/enum-options", "davidson": { "enum": [ "davidson" diff --git a/schema/methods_category/mathematical/linalg/enum_options.json b/schema/methods_category/mathematical/linalg/enum_options.json index 90558d4c2..db5255352 100644 --- a/schema/methods_category/mathematical/linalg/enum_options.json +++ b/schema/methods_category/mathematical/linalg/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "methods-category/mathematical/linalg/enum-options", "decomposition": { "enum": [ "dcomp" diff --git a/schema/methods_category/mathematical/opt/diff/enum_options.json b/schema/methods_category/mathematical/opt/diff/enum_options.json index dc93f22e6..63d16d810 100644 --- a/schema/methods_category/mathematical/opt/diff/enum_options.json +++ b/schema/methods_category/mathematical/opt/diff/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "methods-category/mathematical/opt/diff/enum-options", "bracketing": { "enum": [ "bracket" diff --git a/schema/methods_category/mathematical/opt/diff/ordern/enum_options.json b/schema/methods_category/mathematical/opt/diff/ordern/enum_options.json index e3924fcf7..18b158946 100644 --- a/schema/methods_category/mathematical/opt/diff/ordern/enum_options.json +++ b/schema/methods_category/mathematical/opt/diff/ordern/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "methods-category/mathematical/opt/diff/ordern/enum-options", "conjugateGradient": { "enum": [ "cg" diff --git a/schema/methods_category/mathematical/opt/enum_options.json b/schema/methods_category/mathematical/opt/enum_options.json index f9639ad85..294e51948 100644 --- a/schema/methods_category/mathematical/opt/enum_options.json +++ b/schema/methods_category/mathematical/opt/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "methods-category/mathematical/opt/enum-options", "differentiable": { "enum": [ "diff" diff --git a/schema/methods_category/mathematical/opt/ndiff/enum_options.json b/schema/methods_category/mathematical/opt/ndiff/enum_options.json index 8e31cde55..75ed6f02f 100644 --- a/schema/methods_category/mathematical/opt/ndiff/enum_options.json +++ b/schema/methods_category/mathematical/opt/ndiff/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "methods-category/mathematical/opt/ndiff/enum-options", "direct": { "enum": [ "direct" diff --git a/schema/methods_category/mathematical/opt/root/enum_options.json b/schema/methods_category/mathematical/opt/root/enum_options.json index 9390f7133..0c41f8206 100644 --- a/schema/methods_category/mathematical/opt/root/enum_options.json +++ b/schema/methods_category/mathematical/opt/root/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "methods-category/mathematical/opt/root/enum-options", "iterative": { "enum": [ "iterative" diff --git a/schema/methods_category/physical/enum_options.json b/schema/methods_category/physical/enum_options.json index 2feced75a..eac90fcd4 100644 --- a/schema/methods_category/physical/enum_options.json +++ b/schema/methods_category/physical/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "methods-category/physical/enum-options", "quantumMechanical": { "enum": [ "qm" diff --git a/schema/methods_category/physical/qm/enum_options.json b/schema/methods_category/physical/qm/enum_options.json index 3407257b4..b673619ae 100644 --- a/schema/methods_category/physical/qm/enum_options.json +++ b/schema/methods_category/physical/qm/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "methods-category/physical/qm/enum-options", "wavefunction": { "enum": [ "wf" diff --git a/schema/models_category/enum_options.json b/schema/models_category/enum_options.json index 3a03ed8a7..b6522a3f5 100644 --- a/schema/models_category/enum_options.json +++ b/schema/models_category/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "models-category/enum-options", "physicsBased": { "enum": [ "pb" diff --git a/schema/models_category/pb/enum_options.json b/schema/models_category/pb/enum_options.json index 2feced75a..0f90ccc0b 100644 --- a/schema/models_category/pb/enum_options.json +++ b/schema/models_category/pb/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "models-category/pb/enum-options", "quantumMechanical": { "enum": [ "qm" diff --git a/schema/models_category/pb/qm/abin/enum_options.json b/schema/models_category/pb/qm/abin/enum_options.json index ff4a54228..cc4da1190 100644 --- a/schema/models_category/pb/qm/abin/enum_options.json +++ b/schema/models_category/pb/qm/abin/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "models-category/pb/qm/abin/enum-options", "gwApproximation": { "enum": [ "gw" diff --git a/schema/models_category/pb/qm/dft/enum_options.json b/schema/models_category/pb/qm/dft/enum_options.json index 8e8d0663a..94be8732c 100644 --- a/schema/models_category/pb/qm/dft/enum_options.json +++ b/schema/models_category/pb/qm/dft/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "models-category/pb/qm/dft/enum-options", "kohnSham": { "enum": [ "ksdft" diff --git a/schema/models_category/pb/qm/dft/ksdft/enum_options.json b/schema/models_category/pb/qm/dft/ksdft/enum_options.json index 1c41ab07f..1ac832bbc 100644 --- a/schema/models_category/pb/qm/dft/ksdft/enum_options.json +++ b/schema/models_category/pb/qm/dft/ksdft/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "models-category/pb/qm/dft/ksdft/enum-options", "localDensityApproximation": { "enum": [ "lda" diff --git a/schema/models_category/pb/qm/enum_options.json b/schema/models_category/pb/qm/enum_options.json index edfd1411d..286a2c059 100644 --- a/schema/models_category/pb/qm/enum_options.json +++ b/schema/models_category/pb/qm/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "models-category/pb/qm/enum-options", "abInitio": { "enum": [ "abin" diff --git a/schema/models_category/st/det/enum_options.json b/schema/models_category/st/det/enum_options.json index 082d59592..8749627be 100644 --- a/schema/models_category/st/det/enum_options.json +++ b/schema/models_category/st/det/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "models-category/st/det/enum-options", "machineLearning": { "enum": [ "ml" diff --git a/schema/models_category/st/det/ml/enum_options.json b/schema/models_category/st/det/ml/enum_options.json index 5b37b5951..4c0488ff4 100644 --- a/schema/models_category/st/det/ml/enum_options.json +++ b/schema/models_category/st/det/ml/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "models-category/st/det/ml/enum-options", "regression": { "enum": [ "re" diff --git a/schema/models_category/st/enum_options.json b/schema/models_category/st/enum_options.json index 6e69759cf..771e985ba 100644 --- a/schema/models_category/st/enum_options.json +++ b/schema/models_category/st/enum_options.json @@ -1,4 +1,5 @@ { + "schemaId": "models-category/st/enum-options", "deterministic": { "enum": [ "det" From 6d631b65ceb11bedad82b1b115c94c9c3485870b Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Mon, 12 Jun 2023 17:23:25 -0700 Subject: [PATCH 091/135] chore: add legacy model and method --- schema/legacy/method.json | 28 ++++++++++++++++++++++++++++ schema/legacy/model.json | 25 +++++++++++++++++++++++++ 2 files changed, 53 insertions(+) create mode 100644 schema/legacy/method.json create mode 100644 schema/legacy/model.json diff --git a/schema/legacy/method.json b/schema/legacy/method.json new file mode 100644 index 000000000..cf0c82599 --- /dev/null +++ b/schema/legacy/method.json @@ -0,0 +1,28 @@ +{ + "schemaId": "legacy/method", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "method schema (base)", + "properties": { + "type": { + "description": "general type of this method, eg. `pseudopotential`", + "type": "string" + }, + "subtype": { + "description": "general subtype of this method, eg. `ultra-soft`", + "type": "string" + }, + "precision": { + "description": "Object showing the actual possible precision based on theory and implementation", + "type": "object" + }, + "data": { + "description": "additional data specific to method, eg. array of pseudopotentials", + "type": "object" + } + }, + "required": [ + "type", + "subtype" + ] +} + diff --git a/schema/legacy/model.json b/schema/legacy/model.json new file mode 100644 index 000000000..fcf9d58df --- /dev/null +++ b/schema/legacy/model.json @@ -0,0 +1,25 @@ +{ + "schemaId": "legacy/model", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "model schema (base)", + "properties": { + "type": { + "description": "general type of the model, eg. `dft`", + "type": "string" + }, + "subtype": { + "description": "general subtype of the model, eg. `lda`", + "type": "string" + }, + "method": { + "$ref": "method.json" + } + }, + "additionalProperties": true, + "required": [ + "type", + "subtype", + "method" + ] +} + From c5990eac2e7980a20237d09da690c02d607cde77 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Mon, 12 Jun 2023 17:36:47 -0700 Subject: [PATCH 092/135] chore: use legacy model for subworkflow --- schema/workflow/subworkflow.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/schema/workflow/subworkflow.json b/schema/workflow/subworkflow.json index c3b83e67e..8401e124a 100644 --- a/schema/workflow/subworkflow.json +++ b/schema/workflow/subworkflow.json @@ -18,7 +18,7 @@ }, "model": { "description": "Model used inside the subworkflow", - "$ref": "../model.json" + "$ref": "../legacy/model.json" }, "application": { "description": "information about the simulation engine/application.", From beb2ea9b280e92c5be41bd23773de5f64c28b1c0 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Mon, 12 Jun 2023 17:38:10 -0700 Subject: [PATCH 093/135] test: subworkflow with legacy model --- example/legacy/method.json | 4 ++++ example/legacy/model.json | 7 +++++++ example/workflow/subworkflow.json | 2 +- 3 files changed, 12 insertions(+), 1 deletion(-) create mode 100644 example/legacy/method.json create mode 100644 example/legacy/model.json diff --git a/example/legacy/method.json b/example/legacy/method.json new file mode 100644 index 000000000..fa9bf4d37 --- /dev/null +++ b/example/legacy/method.json @@ -0,0 +1,4 @@ +{ + "type": "pseudopotential", + "subtype": "us" +} diff --git a/example/legacy/model.json b/example/legacy/model.json new file mode 100644 index 000000000..432835e34 --- /dev/null +++ b/example/legacy/model.json @@ -0,0 +1,7 @@ +{ + "method": { + "...": "include(./method.json)" + }, + "subtype": "gga", + "type": "dft" +} diff --git a/example/workflow/subworkflow.json b/example/workflow/subworkflow.json index ef300596a..6f3c00830 100644 --- a/example/workflow/subworkflow.json +++ b/example/workflow/subworkflow.json @@ -4,7 +4,7 @@ "...": "include(../software/application.json)" }, "model": { - "...": "include(../model.json)" + "...": "include(../legacy/model.json)" }, "name": "Band Structure", "properties": [ From 6f60607b757104349ace8cd306993e178f728114 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Tue, 20 Jun 2023 17:19:29 -0700 Subject: [PATCH 094/135] chore: add b3lyp hybrid functional --- schema/model/mixins/dft/enum_options.json | 3 ++- schema/model/mixins/dft/enum_options.yml | 1 + 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/schema/model/mixins/dft/enum_options.json b/schema/model/mixins/dft/enum_options.json index 39e88b998..1e5d09471 100644 --- a/schema/model/mixins/dft/enum_options.json +++ b/schema/model/mixins/dft/enum_options.json @@ -17,7 +17,8 @@ }, "hybrid": { "enum": [ - "hse06" + "hse06", + "b3lyp" ] }, "doubleHybrid": { diff --git a/schema/model/mixins/dft/enum_options.yml b/schema/model/mixins/dft/enum_options.yml index feabc99fb..56d664fd7 100644 --- a/schema/model/mixins/dft/enum_options.yml +++ b/schema/model/mixins/dft/enum_options.yml @@ -7,5 +7,6 @@ mgga: - scan hybrid: - hse06 + - b3lyp doubleHybrid: - b2plyp From 943ee219ad712777092819156e6be63f533112f3 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Tue, 20 Jun 2023 17:19:52 -0700 Subject: [PATCH 095/135] chore: cleanup format --- schema/legacy/method.json | 1 - schema/legacy/model.json | 1 - 2 files changed, 2 deletions(-) diff --git a/schema/legacy/method.json b/schema/legacy/method.json index cf0c82599..9c782265a 100644 --- a/schema/legacy/method.json +++ b/schema/legacy/method.json @@ -25,4 +25,3 @@ "subtype" ] } - diff --git a/schema/legacy/model.json b/schema/legacy/model.json index fcf9d58df..093860a5c 100644 --- a/schema/legacy/model.json +++ b/schema/legacy/model.json @@ -22,4 +22,3 @@ "method" ] } - From f9b6ee1e7f63a9ae711f5fe7f013058e568c0fae Mon Sep 17 00:00:00 2001 From: Sean Warren Date: Thu, 20 Jul 2023 11:23:27 -0700 Subject: [PATCH 096/135] feat: add contextTrack field to job --- schema/job.json | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/schema/job.json b/schema/job.json index 10bd04c40..88e7d4e4b 100644 --- a/schema/job.json +++ b/schema/job.json @@ -59,6 +59,10 @@ "runtimeContext": { "description": "Context variables that the job will have access to at runtime", "type": "object" + }, + "contextTrack": { + "description": "history of the job's context on each update", + "type": "object" } }, "required": [ From 3e1e1f25babb114e5c47c3554a24e00c3acd2cf1 Mon Sep 17 00:00:00 2001 From: Sean Warren Date: Thu, 20 Jul 2023 12:30:03 -0700 Subject: [PATCH 097/135] fix: contextTrack type obj -> arr --- schema/job.json | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/schema/job.json b/schema/job.json index 88e7d4e4b..54b5fe970 100644 --- a/schema/job.json +++ b/schema/job.json @@ -62,7 +62,8 @@ }, "contextTrack": { "description": "history of the job's context on each update", - "type": "object" + "type": "array", + "items": { "type": "object"} } }, "required": [ From 90684e95dbda113aec718419a18e58db1e33ca0f Mon Sep 17 00:00:00 2001 From: Sean Warren Date: Tue, 8 Aug 2023 14:59:14 -0700 Subject: [PATCH 098/135] chore: formatting --- schema/job.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/schema/job.json b/schema/job.json index 6b76765ee..985008a5a 100644 --- a/schema/job.json +++ b/schema/job.json @@ -16,4 +16,4 @@ "required": [ "workflow" ] -} \ No newline at end of file +} From 0400e0c82aca181a4d7dc0059cd7df86f4493c1e Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Tue, 8 Aug 2023 17:12:34 -0700 Subject: [PATCH 099/135] chore: remove .gitattributes (lfs) --- .gitattributes | 1 - 1 file changed, 1 deletion(-) delete mode 100644 .gitattributes diff --git a/.gitattributes b/.gitattributes deleted file mode 100644 index 45116d385..000000000 --- a/.gitattributes +++ /dev/null @@ -1 +0,0 @@ -/schema/models_directory/pb/qm/dft/dft_unit_functionals.json filter=lfs diff=lfs merge=lfs -text From 01580238e4839bc365feaa5be148b4b4d45c0440 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Tue, 8 Aug 2023 17:18:07 -0700 Subject: [PATCH 100/135] revert: remove .gitattributes --- .gitattributes | 1 + 1 file changed, 1 insertion(+) create mode 100644 .gitattributes diff --git a/.gitattributes b/.gitattributes new file mode 100644 index 000000000..45116d385 --- /dev/null +++ b/.gitattributes @@ -0,0 +1 @@ +/schema/models_directory/pb/qm/dft/dft_unit_functionals.json filter=lfs diff=lfs merge=lfs -text From 23c5ac1fa6a1646a9a8085f50b52b17ab99595ed Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Tue, 8 Aug 2023 17:20:38 -0700 Subject: [PATCH 101/135] chore: restore dft_unit_funtionals from LFS to repo --- .gitattributes | 1 - .../pb/qm/dft/dft_unit_functionals.json | 1314 ++++++++++++++++- 2 files changed, 1311 insertions(+), 4 deletions(-) diff --git a/.gitattributes b/.gitattributes index 45116d385..e69de29bb 100644 --- a/.gitattributes +++ b/.gitattributes @@ -1 +0,0 @@ -/schema/models_directory/pb/qm/dft/dft_unit_functionals.json filter=lfs diff=lfs merge=lfs -text diff --git a/schema/models_directory/pb/qm/dft/dft_unit_functionals.json b/schema/models_directory/pb/qm/dft/dft_unit_functionals.json index 7fcd2325b..61dbeadc7 100644 --- a/schema/models_directory/pb/qm/dft/dft_unit_functionals.json +++ b/schema/models_directory/pb/qm/dft/dft_unit_functionals.json @@ -1,3 +1,1311 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:436db14c7b738c0142e989db015fdfe7f036e7d421b292ed27a7f0557a036cf6 -size 36659 +{ + "schemaId": "models-directory/pb/qm/dft/dft-unit-functionals", + "gga": { + "oneOf": [ + { + "properties": { + "name": { + "enum": [ + "PBE" + ] + }, + "slug": { + "enum": [ + "pbe-x" + ] + }, + "type": { + "enum": [ + "exchange" + ] + } + } + }, + { + "properties": { + "name": { + "enum": [ + "srPBE" + ] + }, + "slug": { + "enum": [ + "srpbe-x" + ] + }, + "type": { + "enum": [ + "exchange" + ] + } + } + }, + { + "properties": { + "name": { + "enum": [ + "revPBE" + ] + }, + "slug": { + "enum": [ + "revpbe-x" + ] + }, + "type": { + "enum": [ + "exchange" + ] + } + } + }, + { + "properties": { + "name": { + "enum": [ + "muPBE" + ] + }, + "slug": { + "enum": [ + "mupbe-x" + ] + 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"slug": { + "enum": [ + "otpss-x" + ] + }, + "type": { + "enum": [ + "exchange" + ] + } + } + }, + { + "properties": { + "name": { + "enum": [ + "regularized TPSS" + ] + }, + "slug": { + "enum": [ + "regtpss" + ] + }, + "type": { + "enum": [ + "exchange" + ] + } + } + }, + { + "properties": { + "name": { + "enum": [ + "BLOC" + ] + }, + "slug": { + "enum": [ + "bloc" + ] + }, + "type": { + "enum": [ + "exchange" + ] + } + } + }, + { + "properties": { + "name": { + "enum": [ + "PBE-GX" + ] + }, + "slug": { + "enum": [ + "pbegx" + ] + }, + "type": { + "enum": [ + "exchange" + ] + } + } + }, + { + "properties": { + "name": { + "enum": [ + "Perdew-Kurt-Zupan-Blaha" + ] + }, + "slug": { + "enum": [ + "pkzb-x" + ] + }, + "type": { + "enum": [ + "exchange" + ] + } + } + }, + { + "properties": { + "name": { + "enum": [ + "SCAN" + ] + }, + "slug": { + "enum": [ + "scan-x" + ] + }, + "type": { + "enum": [ + "exchange" + ] + } + } + }, + { + "properties": { + "name": { + "enum": [ + "Tao-Mo" + ] + }, + "slug": { + "enum": [ + "tm-x" + ] + }, + "type": { + "enum": [ + "exchange" + ] + } + } + }, + { + "properties": { + "name": { + "enum": [ + "TPSS" + ] + }, + "slug": { + "enum": [ + "tpss-c" + ] + }, + "type": { + "enum": [ + "correlation" + ] + } + } + }, + { + "properties": { + "name": { + "enum": [ + "revTPSS" + ] + }, + "slug": { + "enum": [ + "revtpss-c" + ] + }, + "type": { + "enum": [ + "correlation" + ] + } + } + }, + { + "properties": { + "name": { + "enum": [ + "TPSSloc" + ] + }, + "slug": { + "enum": [ + "tpssloc" + ] + }, + "type": { + "enum": [ + "correlation" + ] + } + } + }, + { + "properties": { + "name": { + "enum": [ + "oTPSS" + ] + }, + "slug": { + "enum": [ + "otpss-c" + ] + }, + "type": { + "enum": [ + "correlation" + ] + } + } + }, + { + "properties": { + "name": { + "enum": [ + "Becke 1995" + ] + }, + "slug": { + "enum": [ + "B95" + ] + }, + "type": { + "enum": [ + "correlation" + ] + } + } + }, + { + "properties": { + "name": { + "enum": [ + "Proynov-Kong 2006" + ] + }, + "slug": { + "enum": [ + "pk06" + ] + }, + "type": { + "enum": [ + "correlation" + ] + } + } + }, + { + "properties": { + "name": { + "enum": [ + "Perdew-Kurt-Zupan-Blaha" + ] + }, + "slug": { + "enum": [ + "pkzb-c" + ] + }, + "type": { + "enum": [ + "correlation" + ] + } + } + }, + { + "properties": { + "name": { + "enum": [ + "SCAN" + ] + }, + "slug": { + "enum": [ + "scan-c" + ] + }, + "type": { + "enum": [ + "correlation" + ] + } + } + }, + { + "properties": { + "name": { + "enum": [ + "Tao-Mo" + ] + }, + "slug": { + "enum": [ + "tm-c" + ] + }, + "type": { + "enum": [ + "correlation" + ] + } + } + } + ] + }, + "nonLocalCorrelation": { + "oneOf": [ + { + "properties": { + "name": { + "enum": [ + "VV10" + ] + }, + "slug": { + "enum": [ + "vv10" + ] + }, + "type": { + "enum": [ + "non-local correlation" + ] + } + } + }, + { + "properties": { + "name": { + "enum": [ + "rVV10" + ] + }, + "slug": { + "enum": [ + "rvv10" + ] + }, + "type": { + "enum": [ + "non-local correlation" + ] + } + } + } + ] + } +} From eafe5009764e6824c7d724d3081f4588b438cf5d Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Tue, 8 Aug 2023 17:21:58 -0700 Subject: [PATCH 102/135] chore: remove .gitattributes --- .gitattributes | 0 1 file changed, 0 insertions(+), 0 deletions(-) delete mode 100644 .gitattributes diff --git a/.gitattributes b/.gitattributes deleted file mode 100644 index e69de29bb..000000000 From ba3ac68fe1848a5ae1502d6e2e60ff6c363b9ea7 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Tue, 8 Aug 2023 18:07:13 -0700 Subject: [PATCH 103/135] chore: remove spaces and linebreaks --- .../pb/qm/dft/dft_unit_functionals.json | 1312 +---------------- 1 file changed, 1 insertion(+), 1311 deletions(-) diff --git a/schema/models_directory/pb/qm/dft/dft_unit_functionals.json b/schema/models_directory/pb/qm/dft/dft_unit_functionals.json index 61dbeadc7..6b89eefbe 100644 --- a/schema/models_directory/pb/qm/dft/dft_unit_functionals.json +++ b/schema/models_directory/pb/qm/dft/dft_unit_functionals.json @@ -1,1311 +1 @@ -{ - "schemaId": "models-directory/pb/qm/dft/dft-unit-functionals", - "gga": { - "oneOf": [ - { - "properties": { - "name": { - "enum": [ - "PBE" - ] - }, - "slug": { - "enum": [ - "pbe-x" - ] - }, - "type": { - "enum": [ - "exchange" - ] - } - } - }, - { - "properties": { - "name": { - "enum": [ - "srPBE" - ] - }, - "slug": { - "enum": [ - "srpbe-x" - ] - }, - "type": { - "enum": [ - "exchange" - ] - } - } - }, - { - "properties": { - "name": { - "enum": [ - "revPBE" - ] - }, - "slug": { - "enum": [ - "revpbe-x" - ] - }, - "type": { - "enum": [ - "exchange" - ] - } - } - }, - { - "properties": { - "name": { - "enum": [ - "muPBE" - ] - }, - "slug": { - "enum": [ - "mupbe-x" - ] - }, - "type": { - "enum": [ - "exchange" - ] - } - } - }, - { - "properties": { - "name": { - "enum": [ - "wPBE" - ] - }, - "slug": { - "enum": [ - "wpbe-x" - ] - }, - "type": { - "enum": [ - "exchange" - ] - } - } - }, - { - 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++++++++++++++++++++++ 2 files changed, 25 insertions(+), 3 deletions(-) create mode 100644 schema/workflow/scope.json diff --git a/schema/job/base.json b/schema/job/base.json index fa3bbbc2d..b5d8104c1 100644 --- a/schema/job/base.json +++ b/schema/job/base.json @@ -56,10 +56,10 @@ "description": "Context variables that the job will have access to at runtime", "type": "object" }, - "contextTrack": { - "description": "history of the job's context on each update", + "scopeTrack": { + "description": "history of the workflow scope on each update", "type": "array", - "items": { "type": "object"} + "items": { "$ref": "../workflow/scope.json" } } }, "required": [ diff --git a/schema/workflow/scope.json b/schema/workflow/scope.json new file mode 100644 index 000000000..ed309fc81 --- /dev/null +++ b/schema/workflow/scope.json @@ -0,0 +1,22 @@ +{ + "schemaId": "workflow/scope", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "scope schema", + "type": "object", + "properties": { + "global": { + "type": "object", + "additionalProperties": true + }, + "local": { + "type": "object", + "additionalProperties": { + "type": "object" + } + } + }, + "required": [ + "global", + "local" + ] +} From 1a96f85509a625cf21515fa2d1f65d32f34e07f5 Mon Sep 17 00:00:00 2001 From: Sean Warren Date: Wed, 9 Aug 2023 19:54:56 -0700 Subject: [PATCH 106/135] feat: unit extended with tags --- schema/workflow/unit.json | 3 +++ 1 file changed, 3 insertions(+) diff --git a/schema/workflow/unit.json b/schema/workflow/unit.json index efbfc7378..8b93a32bb 100644 --- a/schema/workflow/unit.json +++ b/schema/workflow/unit.json @@ -52,6 +52,9 @@ }, "context": { "type": "object" + }, + "tags": { + "$ref": "../core/primitive/array-of-strings" } }, "additionalProperties": true, From d86e5f52b2734c9e8a202ed8142750c09faf751e Mon Sep 17 00:00:00 2001 From: Sean Warren Date: Wed, 9 Aug 2023 20:10:16 -0700 Subject: [PATCH 107/135] fix: typo --- schema/workflow/unit.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/schema/workflow/unit.json b/schema/workflow/unit.json index 8b93a32bb..561fadec9 100644 --- a/schema/workflow/unit.json +++ b/schema/workflow/unit.json @@ -54,7 +54,7 @@ "type": "object" }, "tags": { - "$ref": "../core/primitive/array-of-strings" + "$ref": "../core/primitive/array-of-strings.json" } }, "additionalProperties": true, From 40dc01e5ef40e3cdce90a8ff7de123085e344be9 Mon Sep 17 00:00:00 2001 From: Sean Warren Date: Wed, 9 Aug 2023 20:15:34 -0700 Subject: [PATCH 108/135] fix: typo --- schema/workflow/unit.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/schema/workflow/unit.json b/schema/workflow/unit.json index 561fadec9..f2a56951e 100644 --- a/schema/workflow/unit.json +++ b/schema/workflow/unit.json @@ -54,7 +54,7 @@ "type": "object" }, "tags": { - "$ref": "../core/primitive/array-of-strings.json" + "$ref": "../core/primitive/array_of_strings.json" } }, "additionalProperties": true, From 5bc041f1bf1ebef4bee87084b761c1d605e48721 Mon Sep 17 00:00:00 2001 From: Sean Warren Date: Thu, 10 Aug 2023 10:30:24 -0700 Subject: [PATCH 109/135] fix: scope title made unique --- schema/workflow/scope.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/schema/workflow/scope.json b/schema/workflow/scope.json index ed309fc81..b06139d68 100644 --- a/schema/workflow/scope.json +++ b/schema/workflow/scope.json @@ -1,7 +1,7 @@ { "schemaId": "workflow/scope", "$schema": "http://json-schema.org/draft-04/schema#", - "title": "scope schema", + "title": "workflow scope schema", "type": "object", "properties": { "global": { From dc005002655be6a0bbc27058334385d64b09ff8a Mon Sep 17 00:00:00 2001 From: Sean Warren Date: Thu, 10 Aug 2023 15:15:52 -0700 Subject: [PATCH 110/135] feat: job's scopeTrack modified --- schema/job/base.json | 12 +++++++++++- 1 file changed, 11 insertions(+), 1 deletion(-) diff --git a/schema/job/base.json b/schema/job/base.json index b5d8104c1..c2320763d 100644 --- a/schema/job/base.json +++ b/schema/job/base.json @@ -59,7 +59,17 @@ "scopeTrack": { "description": "history of the workflow scope on each update", "type": "array", - "items": { "$ref": "../workflow/scope.json" } + "items": { + "type": "object", + "properties": { + "repetition": { + "type": "number" + }, + "scope": { + "$ref": "../workflow/scope.json" + } + } + } } }, "required": [ From cf9d15780aa9221db76d579de94e0195915401ae Mon Sep 17 00:00:00 2001 From: Sean Warren Date: Thu, 10 Aug 2023 16:23:06 -0700 Subject: [PATCH 111/135] feat: scope schema modified --- schema/workflow/scope.json | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/schema/workflow/scope.json b/schema/workflow/scope.json index b06139d68..5b694e2e1 100644 --- a/schema/workflow/scope.json +++ b/schema/workflow/scope.json @@ -10,9 +10,7 @@ }, "local": { "type": "object", - "additionalProperties": { - "type": "object" - } + "additionalProperties": true } }, "required": [ From ae4b27300963c5bac98eb40010b73f6a7eaa5314 Mon Sep 17 00:00:00 2001 From: Sean Warren Date: Thu, 10 Aug 2023 19:05:37 -0700 Subject: [PATCH 112/135] feat: all generative props flagged --- schema/properties_directory/elemental/atomic_radius.json | 3 ++- .../properties_directory/elemental/electronegativity.json | 3 ++- .../elemental/ionization_potential.json | 3 ++- .../non-scalar/average_potential_profile.json | 3 ++- schema/properties_directory/non-scalar/band_gaps.json | 3 ++- schema/properties_directory/non-scalar/band_structure.json | 3 ++- .../non-scalar/charge_density_profile.json | 3 ++- .../properties_directory/non-scalar/density_of_states.json | 3 ++- schema/properties_directory/non-scalar/file_content.json | 6 ++++-- .../properties_directory/non-scalar/phonon_dispersions.json | 3 ++- schema/properties_directory/non-scalar/phonon_dos.json | 3 ++- .../properties_directory/non-scalar/potential_profile.json | 3 ++- .../non-scalar/reaction_energy_profile.json | 3 ++- schema/properties_directory/non-scalar/stress_tensor.json | 3 ++- .../non-scalar/total_energy_contributions.json | 3 ++- .../non-scalar/vibrational_spectrum.json | 3 ++- schema/properties_directory/scalar/electron_affinity.json | 3 ++- schema/properties_directory/scalar/fermi_energy.json | 3 ++- schema/properties_directory/scalar/formation_energy.json | 3 ++- .../properties_directory/scalar/ionization_potential.json | 3 ++- schema/properties_directory/scalar/pressure.json | 3 ++- .../scalar/reaction_energy_barrier.json | 3 ++- schema/properties_directory/scalar/surface_energy.json | 3 ++- schema/properties_directory/scalar/total_energy.json | 3 ++- schema/properties_directory/scalar/total_force.json | 3 ++- schema/properties_directory/scalar/valence_band_offset.json | 3 ++- schema/properties_directory/scalar/zero_point_energy.json | 3 ++- schema/properties_directory/structural/atomic_forces.json | 3 ++- .../structural/basis/atomic_constraints.json | 3 ++- .../structural/basis/atomic_coordinates.json | 3 ++- schema/properties_directory/structural/density.json | 3 ++- schema/properties_directory/structural/elemental_ratio.json | 3 ++- schema/properties_directory/structural/inchi.json | 3 ++- schema/properties_directory/structural/inchi_key.json | 3 ++- schema/properties_directory/structural/lattice.json | 3 ++- .../properties_directory/structural/magnetic_moments.json | 3 ++- schema/properties_directory/structural/p-norm.json | 3 ++- .../structural/patterns/functional_group.json | 3 ++- schema/properties_directory/structural/patterns/ring.json | 3 ++- .../structural/patterns/special_bond.json | 3 ++- schema/properties_directory/structural/symmetry.json | 3 ++- schema/properties_directory/structural/volume.json | 3 ++- .../workflow/convergence/electronic.json | 3 ++- schema/properties_directory/workflow/convergence/ionic.json | 3 ++- 44 files changed, 90 insertions(+), 45 deletions(-) diff --git a/schema/properties_directory/elemental/atomic_radius.json b/schema/properties_directory/elemental/atomic_radius.json index 0e040784b..b4d392396 100644 --- a/schema/properties_directory/elemental/atomic_radius.json +++ b/schema/properties_directory/elemental/atomic_radius.json @@ -12,7 +12,8 @@ "name": { "enum": [ "atomic_radius" - ] + ], + "isGenerative": true }, "units": { "$ref": "../../definitions/units.json#/length" diff --git a/schema/properties_directory/elemental/electronegativity.json b/schema/properties_directory/elemental/electronegativity.json index db7ee5dda..f36b16e86 100644 --- a/schema/properties_directory/elemental/electronegativity.json +++ b/schema/properties_directory/elemental/electronegativity.json @@ -12,7 +12,8 @@ "name": { "enum": [ "electronegativity" - ] + ], + "isGenerative": true } } } diff --git a/schema/properties_directory/elemental/ionization_potential.json b/schema/properties_directory/elemental/ionization_potential.json index 791ca12f9..8e015b12c 100644 --- a/schema/properties_directory/elemental/ionization_potential.json +++ b/schema/properties_directory/elemental/ionization_potential.json @@ -12,7 +12,8 @@ "name": { "enum": [ "ionization_potential" - ] + ], + "isGenerative": true }, "units": { "$ref": "../../definitions/units.json#/energy" diff --git a/schema/properties_directory/non-scalar/average_potential_profile.json b/schema/properties_directory/non-scalar/average_potential_profile.json index 51f70fd40..06d8676df 100644 --- a/schema/properties_directory/non-scalar/average_potential_profile.json +++ b/schema/properties_directory/non-scalar/average_potential_profile.json @@ -35,7 +35,8 @@ "name": { "enum": [ "average_potential_profile" - ] + ], + "isGenerative": true } } } diff --git a/schema/properties_directory/non-scalar/band_gaps.json b/schema/properties_directory/non-scalar/band_gaps.json index 591a064dd..55493e499 100644 --- a/schema/properties_directory/non-scalar/band_gaps.json +++ b/schema/properties_directory/non-scalar/band_gaps.json @@ -7,7 +7,8 @@ "name": { "enum": [ "band_gaps" - ] + ], + "isGenerative": true }, "values": { "type": "array", diff --git a/schema/properties_directory/non-scalar/band_structure.json b/schema/properties_directory/non-scalar/band_structure.json index d4605b1f0..631e9069c 100644 --- a/schema/properties_directory/non-scalar/band_structure.json +++ b/schema/properties_directory/non-scalar/band_structure.json @@ -35,7 +35,8 @@ "name": { "enum": [ "band_structure" - ] + ], + "isGenerative": true }, "spin": { "description": "spin of each band", diff --git a/schema/properties_directory/non-scalar/charge_density_profile.json b/schema/properties_directory/non-scalar/charge_density_profile.json index 21195c654..f83e69dd2 100644 --- a/schema/properties_directory/non-scalar/charge_density_profile.json +++ b/schema/properties_directory/non-scalar/charge_density_profile.json @@ -32,7 +32,8 @@ "name": { "enum": [ "charge_density_profile" - ] + ], + "isGenerative": true } } } diff --git a/schema/properties_directory/non-scalar/density_of_states.json b/schema/properties_directory/non-scalar/density_of_states.json index 52b7a0273..629eb1836 100644 --- a/schema/properties_directory/non-scalar/density_of_states.json +++ b/schema/properties_directory/non-scalar/density_of_states.json @@ -36,7 +36,8 @@ "name": { "enum": [ "density_of_states" - ] + ], + "isGenerative": true }, "legend": { "items": { diff --git a/schema/properties_directory/non-scalar/file_content.json b/schema/properties_directory/non-scalar/file_content.json index 15c1bcd92..2386559ba 100644 --- a/schema/properties_directory/non-scalar/file_content.json +++ b/schema/properties_directory/non-scalar/file_content.json @@ -11,7 +11,8 @@ "name": { "enum": [ "file_content" - ] + ], + "isGenerative": true }, "filetype": { "description": "What kind of file this is, e.g. image / text", @@ -20,7 +21,8 @@ "image", "text", "csv" - ] + ], + "isGenerative": true }, "objectData": { "$ref": "../../core/reusable/object_storage_container_data.json" diff --git a/schema/properties_directory/non-scalar/phonon_dispersions.json b/schema/properties_directory/non-scalar/phonon_dispersions.json index d4e1eb808..a4d04e45a 100644 --- a/schema/properties_directory/non-scalar/phonon_dispersions.json +++ b/schema/properties_directory/non-scalar/phonon_dispersions.json @@ -35,7 +35,8 @@ "name": { "enum": [ "phonon_dispersions" - ] + ], + "isGenerative": true } } } diff --git a/schema/properties_directory/non-scalar/phonon_dos.json b/schema/properties_directory/non-scalar/phonon_dos.json index 23d48fb8d..4f783bb3e 100644 --- a/schema/properties_directory/non-scalar/phonon_dos.json +++ b/schema/properties_directory/non-scalar/phonon_dos.json @@ -36,7 +36,8 @@ "name": { "enum": [ "phonon_dos" - ] + ], + "isGenerative": true } } } diff --git a/schema/properties_directory/non-scalar/potential_profile.json b/schema/properties_directory/non-scalar/potential_profile.json index 08189167c..c5f261f87 100644 --- a/schema/properties_directory/non-scalar/potential_profile.json +++ b/schema/properties_directory/non-scalar/potential_profile.json @@ -32,7 +32,8 @@ "name": { "enum": [ "potential_profile" - ] + ], + "isGenerative": true } } } diff --git a/schema/properties_directory/non-scalar/reaction_energy_profile.json b/schema/properties_directory/non-scalar/reaction_energy_profile.json index 7b059ad28..fb29541c6 100644 --- a/schema/properties_directory/non-scalar/reaction_energy_profile.json +++ b/schema/properties_directory/non-scalar/reaction_energy_profile.json @@ -32,7 +32,8 @@ "name": { "enum": [ "reaction_energy_profile" - ] + ], + "isGenerative": true } } } diff --git a/schema/properties_directory/non-scalar/stress_tensor.json b/schema/properties_directory/non-scalar/stress_tensor.json index 4bbbbbc74..2f4c848e7 100644 --- a/schema/properties_directory/non-scalar/stress_tensor.json +++ b/schema/properties_directory/non-scalar/stress_tensor.json @@ -9,7 +9,8 @@ "name": { "enum": [ "stress_tensor" - ] + ], + "isGenerative": true }, "units": { "$ref": "../../definitions/units.json#/pressure" diff --git a/schema/properties_directory/non-scalar/total_energy_contributions.json b/schema/properties_directory/non-scalar/total_energy_contributions.json index 411d27db7..7de83bc63 100644 --- a/schema/properties_directory/non-scalar/total_energy_contributions.json +++ b/schema/properties_directory/non-scalar/total_energy_contributions.json @@ -202,7 +202,8 @@ "name": { "enum": [ "total_energy_contributions" - ] + ], + "isGenerative": true }, "units": { "$ref": "../../definitions/units.json#/energy" diff --git a/schema/properties_directory/non-scalar/vibrational_spectrum.json b/schema/properties_directory/non-scalar/vibrational_spectrum.json index 0f857cbef..c3e4630f6 100644 --- a/schema/properties_directory/non-scalar/vibrational_spectrum.json +++ b/schema/properties_directory/non-scalar/vibrational_spectrum.json @@ -39,7 +39,8 @@ "name": { "enum": [ "vibrational_spectrum" - ] + ], + "isGenerative": true } } } diff --git a/schema/properties_directory/scalar/electron_affinity.json b/schema/properties_directory/scalar/electron_affinity.json index c954efaea..b41eee67f 100644 --- a/schema/properties_directory/scalar/electron_affinity.json +++ b/schema/properties_directory/scalar/electron_affinity.json @@ -11,7 +11,8 @@ "name": { "enum": [ "electron_affinity" - ] + ], + "isGenerative": true } } } diff --git a/schema/properties_directory/scalar/fermi_energy.json b/schema/properties_directory/scalar/fermi_energy.json index 532c57869..1cce2cc90 100644 --- a/schema/properties_directory/scalar/fermi_energy.json +++ b/schema/properties_directory/scalar/fermi_energy.json @@ -11,7 +11,8 @@ "name": { "enum": [ "fermi_energy" - ] + ], + "isGenerative": true } } } diff --git a/schema/properties_directory/scalar/formation_energy.json b/schema/properties_directory/scalar/formation_energy.json index 3ee62aba7..8b64b507c 100644 --- a/schema/properties_directory/scalar/formation_energy.json +++ b/schema/properties_directory/scalar/formation_energy.json @@ -11,7 +11,8 @@ "name": { "enum": [ "formation_energy" - ] + ], + "isGenerative": true } } } diff --git a/schema/properties_directory/scalar/ionization_potential.json b/schema/properties_directory/scalar/ionization_potential.json index b96e5a36b..9011ef41c 100644 --- a/schema/properties_directory/scalar/ionization_potential.json +++ b/schema/properties_directory/scalar/ionization_potential.json @@ -11,7 +11,8 @@ "name": { "enum": [ "ionization_potential" - ] + ], + "isGenerative": true } } } diff --git a/schema/properties_directory/scalar/pressure.json b/schema/properties_directory/scalar/pressure.json index 981a9d1c7..472c73459 100644 --- a/schema/properties_directory/scalar/pressure.json +++ b/schema/properties_directory/scalar/pressure.json @@ -12,7 +12,8 @@ "name": { "enum": [ "pressure" - ] + ], + "isGenerative": true }, "units": { "$ref": "../../definitions/units.json#/pressure" diff --git a/schema/properties_directory/scalar/reaction_energy_barrier.json b/schema/properties_directory/scalar/reaction_energy_barrier.json index b444991f4..97373d244 100644 --- a/schema/properties_directory/scalar/reaction_energy_barrier.json +++ b/schema/properties_directory/scalar/reaction_energy_barrier.json @@ -11,7 +11,8 @@ "name": { "enum": [ "reaction_energy_barrier" - ] + ], + "isGenerative": true } } } diff --git a/schema/properties_directory/scalar/surface_energy.json b/schema/properties_directory/scalar/surface_energy.json index 51fd6b211..102c13627 100644 --- a/schema/properties_directory/scalar/surface_energy.json +++ b/schema/properties_directory/scalar/surface_energy.json @@ -11,7 +11,8 @@ "name": { "enum": [ "surface_energy" - ] + ], + "isGenerative": true } } } diff --git a/schema/properties_directory/scalar/total_energy.json b/schema/properties_directory/scalar/total_energy.json index cbf20a611..84e46f55d 100644 --- a/schema/properties_directory/scalar/total_energy.json +++ b/schema/properties_directory/scalar/total_energy.json @@ -11,7 +11,8 @@ "name": { "enum": [ "total_energy" - ] + ], + "isGenerative": true } } } diff --git a/schema/properties_directory/scalar/total_force.json b/schema/properties_directory/scalar/total_force.json index f857b9edf..b7a500988 100644 --- a/schema/properties_directory/scalar/total_force.json +++ b/schema/properties_directory/scalar/total_force.json @@ -11,7 +11,8 @@ "name": { "enum": [ "total_force" - ] + ], + "isGenerative": true }, "units": { "$ref": "../../definitions/units.json#/force" diff --git a/schema/properties_directory/scalar/valence_band_offset.json b/schema/properties_directory/scalar/valence_band_offset.json index e1f273647..996bde63d 100644 --- a/schema/properties_directory/scalar/valence_band_offset.json +++ b/schema/properties_directory/scalar/valence_band_offset.json @@ -11,7 +11,8 @@ "name": { "enum": [ "valence_band_offset" - ] + ], + "isGenerative": true } } } diff --git a/schema/properties_directory/scalar/zero_point_energy.json b/schema/properties_directory/scalar/zero_point_energy.json index af610ab82..e128ddd04 100644 --- a/schema/properties_directory/scalar/zero_point_energy.json +++ b/schema/properties_directory/scalar/zero_point_energy.json @@ -11,7 +11,8 @@ "name": { "enum": [ "zero_point_energy" - ] + ], + "isGenerative": true } } } diff --git a/schema/properties_directory/structural/atomic_forces.json b/schema/properties_directory/structural/atomic_forces.json index 7510577bf..4fa811948 100644 --- a/schema/properties_directory/structural/atomic_forces.json +++ b/schema/properties_directory/structural/atomic_forces.json @@ -7,7 +7,8 @@ "name": { "enum": [ "atomic_forces" - ] + ], + "isGenerative": true }, "values": { "$ref": "../../core/reusable/atomic_vectors.json" diff --git a/schema/properties_directory/structural/basis/atomic_constraints.json b/schema/properties_directory/structural/basis/atomic_constraints.json index c5d2e7ec8..e00929614 100644 --- a/schema/properties_directory/structural/basis/atomic_constraints.json +++ b/schema/properties_directory/structural/basis/atomic_constraints.json @@ -7,7 +7,8 @@ "name": { "enum": [ "atomic_constraints" - ] + ], + "isGenerative": true }, "values": { "$ref": "../../../core/reusable/atomic_vectors.json" diff --git a/schema/properties_directory/structural/basis/atomic_coordinates.json b/schema/properties_directory/structural/basis/atomic_coordinates.json index 8da0ba385..87d49a739 100644 --- a/schema/properties_directory/structural/basis/atomic_coordinates.json +++ b/schema/properties_directory/structural/basis/atomic_coordinates.json @@ -6,7 +6,8 @@ "name": { "enum": [ "atomic_coordinates" - ] + ], + "isGenerative": true }, "values": { "type": "array", diff --git a/schema/properties_directory/structural/density.json b/schema/properties_directory/structural/density.json index 892529bf4..bca64ccfe 100644 --- a/schema/properties_directory/structural/density.json +++ b/schema/properties_directory/structural/density.json @@ -11,7 +11,8 @@ "name": { "enum": [ "density" - ] + ], + "isGenerative": true }, "units": { "enum": [ diff --git a/schema/properties_directory/structural/elemental_ratio.json b/schema/properties_directory/structural/elemental_ratio.json index d3a864819..7e12790b7 100644 --- a/schema/properties_directory/structural/elemental_ratio.json +++ b/schema/properties_directory/structural/elemental_ratio.json @@ -12,7 +12,8 @@ "name": { "enum": [ "elemental_ratio" - ] + ], + "isGenerative": true }, "value": { "type": "number", diff --git a/schema/properties_directory/structural/inchi.json b/schema/properties_directory/structural/inchi.json index 14ab55d6a..462d749cf 100644 --- a/schema/properties_directory/structural/inchi.json +++ b/schema/properties_directory/structural/inchi.json @@ -11,7 +11,8 @@ "name": { "enum": [ "inchi" - ] + ], + "isGenerative": true } } } diff --git a/schema/properties_directory/structural/inchi_key.json b/schema/properties_directory/structural/inchi_key.json index 5315e0265..027b9c901 100644 --- a/schema/properties_directory/structural/inchi_key.json +++ b/schema/properties_directory/structural/inchi_key.json @@ -11,7 +11,8 @@ "name": { "enum": [ "inchi_key" - ] + ], + "isGenerative": true } } } diff --git a/schema/properties_directory/structural/lattice.json b/schema/properties_directory/structural/lattice.json index 8261353b5..ccd9ed4eb 100644 --- a/schema/properties_directory/structural/lattice.json +++ b/schema/properties_directory/structural/lattice.json @@ -19,7 +19,8 @@ "name": { "enum": [ "lattice" - ] + ], + "isGenerative": true } } } diff --git a/schema/properties_directory/structural/magnetic_moments.json b/schema/properties_directory/structural/magnetic_moments.json index ef643b8ae..e741f1a66 100644 --- a/schema/properties_directory/structural/magnetic_moments.json +++ b/schema/properties_directory/structural/magnetic_moments.json @@ -7,7 +7,8 @@ "name": { "enum": [ "magnetic_moments" - ] + ], + "isGenerative": true }, "values": { "$ref": "../../core/reusable/atomic_vectors.json" diff --git a/schema/properties_directory/structural/p-norm.json b/schema/properties_directory/structural/p-norm.json index b08c69588..b55757965 100644 --- a/schema/properties_directory/structural/p-norm.json +++ b/schema/properties_directory/structural/p-norm.json @@ -12,7 +12,8 @@ "name": { "enum": [ "p-norm" - ] + ], + "isGenerative": true }, "degree": { "type": "integer", diff --git a/schema/properties_directory/structural/patterns/functional_group.json b/schema/properties_directory/structural/patterns/functional_group.json index c272aa5b0..cbd6f5ce4 100644 --- a/schema/properties_directory/structural/patterns/functional_group.json +++ b/schema/properties_directory/structural/patterns/functional_group.json @@ -7,7 +7,8 @@ "name": { "enum": [ "functional_group" - ] + ], + "isGenerative": true }, "atoms": { "allOf": [ diff --git a/schema/properties_directory/structural/patterns/ring.json b/schema/properties_directory/structural/patterns/ring.json index 8faf9c417..8194594b2 100644 --- a/schema/properties_directory/structural/patterns/ring.json +++ b/schema/properties_directory/structural/patterns/ring.json @@ -7,7 +7,8 @@ "name": { "enum": [ "ring" - ] + ], + "isGenerative": true }, "atoms": { "allOf": [ diff --git a/schema/properties_directory/structural/patterns/special_bond.json b/schema/properties_directory/structural/patterns/special_bond.json index 96af69f67..ab5334cf1 100644 --- a/schema/properties_directory/structural/patterns/special_bond.json +++ b/schema/properties_directory/structural/patterns/special_bond.json @@ -8,7 +8,8 @@ "name": { "enum": [ "special_bond" - ] + ], + "isGenerative": true }, "atoms": { "allOf": [ diff --git a/schema/properties_directory/structural/symmetry.json b/schema/properties_directory/structural/symmetry.json index 4d31c89a3..0a34ee2ab 100644 --- a/schema/properties_directory/structural/symmetry.json +++ b/schema/properties_directory/structural/symmetry.json @@ -29,7 +29,8 @@ "name": { "enum": [ "symmetry" - ] + ], + "isGenerative": true } } } diff --git a/schema/properties_directory/structural/volume.json b/schema/properties_directory/structural/volume.json index 183b1b481..b4a77613c 100644 --- a/schema/properties_directory/structural/volume.json +++ b/schema/properties_directory/structural/volume.json @@ -11,7 +11,8 @@ "name": { "enum": [ "volume" - ] + ], + "isGenerative": true }, "units": { "enum": [ diff --git a/schema/properties_directory/workflow/convergence/electronic.json b/schema/properties_directory/workflow/convergence/electronic.json index 8e522f11b..f49453906 100644 --- a/schema/properties_directory/workflow/convergence/electronic.json +++ b/schema/properties_directory/workflow/convergence/electronic.json @@ -6,7 +6,8 @@ "name": { "enum": [ "convergence_electronic" - ] + ], + "isGenerative": true }, "units": { "enum": [ diff --git a/schema/properties_directory/workflow/convergence/ionic.json b/schema/properties_directory/workflow/convergence/ionic.json index 7b9d6c075..31f88657b 100644 --- a/schema/properties_directory/workflow/convergence/ionic.json +++ b/schema/properties_directory/workflow/convergence/ionic.json @@ -6,7 +6,8 @@ "name": { "enum": [ "convergence_ionic" - ] + ], + "isGenerative": true }, "tolerance": { "description": "for ionic convergence tolerance shows force tolerance" From 4052268247ce961ecbb49b82cc595d54e57bc740 Mon Sep 17 00:00:00 2001 From: Sean Warren Date: Tue, 15 Aug 2023 09:44:35 -0700 Subject: [PATCH 113/135] chore: use tags schema --- schema/workflow/unit.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/schema/workflow/unit.json b/schema/workflow/unit.json index f2a56951e..ff6ea4d68 100644 --- a/schema/workflow/unit.json +++ b/schema/workflow/unit.json @@ -54,7 +54,7 @@ "type": "object" }, "tags": { - "$ref": "../core/primitive/array_of_strings.json" + "$ref": "../system/tags.json" } }, "additionalProperties": true, From 5d9749ebe977d3ad880ae09551414e0bf371b3c4 Mon Sep 17 00:00:00 2001 From: Sean Warren Date: Tue, 15 Aug 2023 10:24:22 -0700 Subject: [PATCH 114/135] ++package-lock.json --- package-lock.json | 56 +++++++++++++++++++++++------------------------ 1 file changed, 28 insertions(+), 28 deletions(-) diff --git a/package-lock.json b/package-lock.json index 1ab16c3c9..3fabbfec3 100644 --- a/package-lock.json +++ b/package-lock.json @@ -102,7 +102,7 @@ "is-extglob": { "version": "2.1.1", "resolved": "https://registry.npmjs.org/is-extglob/-/is-extglob-2.1.1.tgz", - "integrity": "sha1-qIwCU1eR8C7TfHahueqXc8gz+MI=", + "integrity": "sha512-SbKbANkN603Vi4jEZv49LeVJMn4yGwsbzZworEoyEiutsN3nJYdbO36zfhGJ6QEDpOZIFkDtnq5JRxmvl3jsoQ==", "optional": true }, "is-glob": { @@ -1342,7 +1342,7 @@ "path-exists": { "version": "3.0.0", "resolved": "https://registry.npmjs.org/path-exists/-/path-exists-3.0.0.tgz", - "integrity": "sha1-zg6+ql94yxiSXqfYENe1mwEP1RU=" + "integrity": "sha512-bpC7GYwiDYQ4wYLe+FA8lhRjhQCMcQGuSgGGqDkg/QerRWw9CmGRT0iSOVRSZJ29NMLZgIzqaljJ63oaL4NIJQ==" }, "pkg-dir": { "version": "3.0.0", @@ -1634,7 +1634,7 @@ "ajv": { "version": "4.11.8", "resolved": "https://registry.npmjs.org/ajv/-/ajv-4.11.8.tgz", - "integrity": "sha1-gv+wKynmYq5TvcIK8VlHcGc5xTY=", + "integrity": "sha512-I/bSHSNEcFFqXLf91nchoNB9D1Kie3QKcWdchYUaoIg1+1bdWDkdfdlvdIOJbi9U8xR0y+MWc5D+won9v95WlQ==", "requires": { "co": "^4.6.0", "json-stable-stringify": "^1.0.1" @@ -1962,7 +1962,7 @@ "charenc": { "version": "0.0.2", "resolved": "https://registry.npmjs.org/charenc/-/charenc-0.0.2.tgz", - "integrity": "sha1-wKHS86cJLgN3S/qD8UwPxXkKhmc=" + "integrity": "sha512-yrLQ/yVUFXkzg7EDQsPieE/53+0RlaWTs+wBrvW36cyilJ2SaDWfl4Yj7MtLTXleV9uEKefbAGUPv2/iWSooRA==" }, "check-error": { "version": "1.0.2", @@ -2098,7 +2098,7 @@ "clone": { "version": "2.1.2", "resolved": "https://registry.npmjs.org/clone/-/clone-2.1.2.tgz", - "integrity": "sha1-G39Ln1kfHo+DZwQBYANFoCiHQ18=" + "integrity": "sha512-3Pe/CF1Nn94hyhIYpjtiLhdCoEoz0DqQ+988E9gmeEdQZlojxnOb74wctFyuwWQHzqyf9X7C7MG8juUpqBJT8w==" }, "clone-deep": { "version": "4.0.1", @@ -2113,7 +2113,7 @@ "co": { "version": "4.6.0", "resolved": "https://registry.npmjs.org/co/-/co-4.6.0.tgz", - "integrity": "sha1-bqa989hTrlTMuOR7+gvz+QMfsYQ=" + "integrity": "sha512-QVb0dM5HvG+uaxitm8wONl7jltx8dqhfU33DcqtOZcLSVIKSDDLDi7+0LbAKiyI8hD9u42m2YxXSkMGWThaecQ==" }, "color-convert": { "version": "1.9.3", @@ -2126,7 +2126,7 @@ "color-name": { "version": "1.1.3", "resolved": "https://registry.npmjs.org/color-name/-/color-name-1.1.3.tgz", - "integrity": "sha1-p9BVi9icQveV3UIyj3QIMcpTvCU=" + "integrity": "sha512-72fSenhMw2HZMTVHeCA9KCmpEIbzWiQsjN+BHcBbS9vr1mtt+vJjPdksIBNUmKAW8TFUDPJK5SUU3QhE9NEXDw==" }, "colorette": { "version": "2.0.16", @@ -2155,12 +2155,12 @@ "commondir": { "version": "1.0.1", "resolved": "https://registry.npmjs.org/commondir/-/commondir-1.0.1.tgz", - "integrity": "sha1-3dgA2gxmEnOTzKWVDqloo6rxJTs=" + "integrity": "sha512-W9pAhw0ja1Edb5GVdIF1mjZw/ASI0AlShXM83UUGe2DVr5TdAPEA1OA8m/g8zWp9x6On7gqufY+FatDbC3MDQg==" }, "concat-map": { "version": "0.0.1", "resolved": "https://registry.npmjs.org/concat-map/-/concat-map-0.0.1.tgz", - "integrity": "sha1-2Klr13/Wjfd5OnMDajug1UBdR3s=" + "integrity": "sha512-/Srv4dswyQNBfohGpz9o6Yb3Gz3SrUDqBH5rTuhGR7ahtlbYKnVxw2bCFMRljaA7EXHaXZ8wsHdodFvbkhKmqg==" }, "confusing-browser-globals": { "version": "1.0.11", @@ -2234,12 +2234,12 @@ "crypt": { "version": "0.0.2", "resolved": "https://registry.npmjs.org/crypt/-/crypt-0.0.2.tgz", - "integrity": "sha1-iNf/fsDfuG9xPch7u0LQRNPmxBs=" + "integrity": "sha512-mCxBlsHFYh9C+HVpiEacem8FEBnMXgU9gy4zmNC+SXAZNB/1idgp/aulFJ4FgCi7GPEVbfyng092GqL2k2rmow==" }, "dag-map": { "version": "1.0.2", "resolved": "https://registry.npmjs.org/dag-map/-/dag-map-1.0.2.tgz", - "integrity": "sha1-6DefBBAA7VYfxRVHXB7SyF7s6Nc=" + "integrity": "sha512-+LSAiGFwQ9dRnRdOeaj7g47ZFJcOUPukAP8J3A3fuZ1g9Y44BG+P1sgApjLXTQPOzC4+7S9Wr8kXsfpINM4jpw==" }, "damerau-levenshtein": { "version": "1.0.8", @@ -2383,7 +2383,7 @@ "escape-string-regexp": { "version": "1.0.5", "resolved": "https://registry.npmjs.org/escape-string-regexp/-/escape-string-regexp-1.0.5.tgz", - "integrity": "sha1-G2HAViGQqN/2rjuyzwIAyhMLhtQ=" + "integrity": "sha512-vbRorB5FUQWvla16U8R/qgaFIya2qGzwDrNmCZuYKrbdSUMG6I1ZCGQRefkRVhuOkIGVne7BQ35DSfo1qvJqFg==" }, "eslint": { "version": "7.32.0", @@ -2965,7 +2965,7 @@ "file": { "version": "0.2.2", "resolved": "https://registry.npmjs.org/file/-/file-0.2.2.tgz", - "integrity": "sha1-w9/Y+M81Na5FXCtCPC5SY112tNM=" + "integrity": "sha512-gwabMtChzdnpDJdPEpz8Vr/PX0pU85KailuPV71Zw/un5yJVKvzukhB3qf6O3lnTwIe5CxlMYLh3jOK3w5xrLA==" }, "file-entry-cache": { "version": "6.0.1", @@ -3069,7 +3069,7 @@ "fs.realpath": { "version": "1.0.0", "resolved": "https://registry.npmjs.org/fs.realpath/-/fs.realpath-1.0.0.tgz", - "integrity": "sha1-FQStJSMVjKpA20onh8sBQRmU6k8=" + "integrity": "sha512-OO0pH2lK6a0hZnAdau5ItzHPI6pUlvI7jMVnxUQRtw4owF2wk8lOSabtGDCTP4Ggrg2MbGnWO9X8K1t4+fGMDw==" }, "fsevents": { "version": "2.3.2", @@ -3223,7 +3223,7 @@ "has-flag": { "version": "3.0.0", "resolved": "https://registry.npmjs.org/has-flag/-/has-flag-3.0.0.tgz", - "integrity": "sha1-tdRU3CGZriJWmfNGfloH87lVuv0=" + "integrity": "sha512-sKJf1+ceQBr4SMkvQnBDNDtf4TXpVhVGateu0t918bl30FnbE2m4vNLX+VWe/dpjlb+HugGYzW7uQXH98HPEYw==" }, "has-symbols": { "version": "1.0.2", @@ -3312,7 +3312,7 @@ "inflight": { "version": "1.0.6", "resolved": "https://registry.npmjs.org/inflight/-/inflight-1.0.6.tgz", - "integrity": "sha1-Sb1jMdfQLQwJvJEKEHW6gWW1bfk=", + "integrity": "sha512-k92I/b08q4wvFscXCLvqfsHCrjrF7yiXsQuIVvVE7N82W3+aqpzuUdBbfhWcy/FZR3/4IgflMgKLOsvPDrGCJA==", "requires": { "once": "^1.3.0", "wrappy": "1" @@ -3412,7 +3412,7 @@ "is-invalid-path": { "version": "0.1.0", "resolved": "https://registry.npmjs.org/is-invalid-path/-/is-invalid-path-0.1.0.tgz", - "integrity": "sha1-MHqFWzzxqTi0TqcNLGEQYFNxTzQ=", + "integrity": "sha512-aZMG0T3F34mTg4eTdszcGXx54oiZ4NtHSft3hWNJMGJXUUqdIj3cOZuHcU0nCWWcY3jd7yRe/3AEm3vSNTpBGQ==", "requires": { "is-glob": "^2.0.0" } @@ -3507,7 +3507,7 @@ "is-valid-path": { "version": "0.1.1", "resolved": "https://registry.npmjs.org/is-valid-path/-/is-valid-path-0.1.1.tgz", - "integrity": "sha1-EQ+f90w39mPh7HkV60UfLbk6yd8=", + "integrity": "sha512-+kwPrVDu9Ms03L90Qaml+79+6DZHqHyRoANI6IsZJ/g8frhnfchDOBCa0RbQ6/kdHt5CS5OeIEyrYznNuVN+8A==", "requires": { "is-invalid-path": "^0.1.0" } @@ -3536,7 +3536,7 @@ "isobject": { "version": "3.0.1", "resolved": "https://registry.npmjs.org/isobject/-/isobject-3.0.1.tgz", - "integrity": "sha1-TkMekrEalzFjaqH5yNHMvP2reN8=" + "integrity": "sha512-WhB9zCku7EGTj/HQQRz5aUQEUeoQZH2bWcltRErOpymJ4boYE6wL9Tbr23krRPSZ+C5zqNSrSw+Cc7sZZ4b7vg==" }, "istanbul-lib-coverage": { "version": "3.2.0", @@ -3919,7 +3919,7 @@ "lodash.debounce": { "version": "4.0.8", "resolved": "https://registry.npmjs.org/lodash.debounce/-/lodash.debounce-4.0.8.tgz", - "integrity": "sha1-gteb/zCmfEAF/9XiUVMArZyk168=" + "integrity": "sha512-FT1yDzDYEoYWhnSGnpE/4Kj1fLZkDFyqRb7fNt6FdYOSxlUWAtp42Eh6Wb0rGIv/m9Bgo7x4GhQbm5Ys4SG5ow==" }, "lodash.flattendeep": { "version": "4.4.0", @@ -4004,7 +4004,7 @@ "md5": { "version": "2.2.1", "resolved": "https://registry.npmjs.org/md5/-/md5-2.2.1.tgz", - "integrity": "sha1-U6s41f48iJG6RlMp6iP6wFQBJvk=", + "integrity": "sha512-PlGG4z5mBANDGCKsYQe0CaUYHdZYZt8ZPZLmEt+Urf0W4GlpTX4HescwHU+dc9+Z/G/vZKYZYFrwgm9VxK6QOQ==", "requires": { "charenc": "~0.0.1", "crypt": "~0.0.1", @@ -4014,7 +4014,7 @@ "memory-cache": { "version": "0.2.0", "resolved": "https://registry.npmjs.org/memory-cache/-/memory-cache-0.2.0.tgz", - "integrity": "sha1-eJCwHVLADI68nVM+H46xfjA0hxo=" + "integrity": "sha512-OcjA+jzjOYzKmKS6IQVALHLVz+rNTMPoJvCztFaZxwG14wtAW7VRZjwTQu06vKCYOxh4jVnik7ya0SXTB0W+xA==" }, "merge-stream": { "version": "2.0.0", @@ -4453,7 +4453,7 @@ "once": { "version": "1.4.0", "resolved": "https://registry.npmjs.org/once/-/once-1.4.0.tgz", - "integrity": "sha1-WDsap3WWHUsROsF9nFC6753Xa9E=", + "integrity": "sha512-lNaJgI+2Q5URQBkccEKHTQOPaXdUxnZZElQTZY0MFUAuaEqe1E+Nyvgdz/aIyNi6Z9MzO5dv1H8n58/GELp3+w==", "requires": { "wrappy": "1" } @@ -4543,7 +4543,7 @@ "path-is-absolute": { "version": "1.0.1", "resolved": "https://registry.npmjs.org/path-is-absolute/-/path-is-absolute-1.0.1.tgz", - "integrity": "sha1-F0uSaHNVNP+8es5r9TpanhtcX18=" + "integrity": "sha512-AVbw3UJ2e9bq64vSaS9Am0fje1Pa8pbGqTTsmXfaIiMpnr5DlDhfJOuLj9Sf95ZPVDAUerDfEk88MPmPe7UCQg==" }, "path-key": { "version": "3.1.1", @@ -4916,7 +4916,7 @@ "source-map": { "version": "0.5.7", "resolved": "https://registry.npmjs.org/source-map/-/source-map-0.5.7.tgz", - "integrity": "sha1-igOdLRAh0i0eoUyA2OpGi6LvP8w=" + "integrity": "sha512-LbrmJOMUSdEVxIKvdcJzQC+nQhe8FUZQTXQy6+I75skNgn3OoQ0DZA8YnFa7gp8tqtL3KPf1kmo0R5DoApeSGQ==" }, "source-map-support": { "version": "0.5.21", @@ -4999,7 +4999,7 @@ "sprintf-js": { "version": "1.0.3", "resolved": "https://registry.npmjs.org/sprintf-js/-/sprintf-js-1.0.3.tgz", - "integrity": "sha1-BOaSb2YolTVPPdAVIDYzuFcpfiw=" + "integrity": "sha512-D9cPgkvLlV3t3IzL0D0YLvGA9Ahk4PcvVwUbN0dSGr1aP0Nrt4AEnTUbuGvquEC0mA64Gqt1fzirlRs5ibXx8g==" }, "string-argv": { "version": "0.3.1", @@ -5306,7 +5306,7 @@ "valid-url": { "version": "1.0.9", "resolved": "https://registry.npmjs.org/valid-url/-/valid-url-1.0.9.tgz", - "integrity": "sha1-HBRHm0DxOXp1eC8RXkCGRHQzogA=" + "integrity": "sha512-QQDsV8OnSf5Uc30CKSwG9lnhMPe6exHtTXLRYX8uMwKENy640pU+2BgBL0LRbDh/eYRahNCS7aewCx0wf3NYVA==" }, "which": { "version": "2.0.2", @@ -5403,7 +5403,7 @@ "wrappy": { "version": "1.0.2", "resolved": "https://registry.npmjs.org/wrappy/-/wrappy-1.0.2.tgz", - "integrity": "sha1-tSQ9jz7BqjXxNkYFvA0QNuMKtp8=" + "integrity": "sha512-l4Sp/DRseor9wL6EvV2+TuQn63dMkPjZ/sp9XkghTEbV9KlPS1xUsZ3u7/IQO4wxtcFB4bgpQPRcR3QCvezPcQ==" }, "write-file-atomic": { "version": "3.0.3", From 26bf08aef6b5d1993aad6e5fc904a93bad17dd54 Mon Sep 17 00:00:00 2001 From: Sean Warren Date: Tue, 15 Aug 2023 11:08:18 -0700 Subject: [PATCH 115/135] refactor: tags schema in unit --- schema/workflow/unit.json | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/schema/workflow/unit.json b/schema/workflow/unit.json index ff6ea4d68..e12c68a3d 100644 --- a/schema/workflow/unit.json +++ b/schema/workflow/unit.json @@ -6,6 +6,9 @@ "allOf": [ { "$ref": "../in_memory_entity/named_defaultable_runtime_items.json" + }, + { + "$ref": "../system/tags.json" } ], "properties": { @@ -52,9 +55,6 @@ }, "context": { "type": "object" - }, - "tags": { - "$ref": "../system/tags.json" } }, "additionalProperties": true, From f66d8829ed3db84f1fb4f486ab947b5413ab8a6d Mon Sep 17 00:00:00 2001 From: Sean Warren Date: Tue, 15 Aug 2023 15:42:16 -0700 Subject: [PATCH 116/135] chore:flag moved to RJSF comment --- schema/properties_directory/elemental/atomic_radius.json | 2 +- schema/properties_directory/elemental/electronegativity.json | 2 +- .../properties_directory/elemental/ionization_potential.json | 2 +- .../non-scalar/average_potential_profile.json | 2 +- schema/properties_directory/non-scalar/band_gaps.json | 2 +- schema/properties_directory/non-scalar/band_structure.json | 2 +- .../non-scalar/charge_density_profile.json | 2 +- schema/properties_directory/non-scalar/density_of_states.json | 2 +- schema/properties_directory/non-scalar/file_content.json | 4 ++-- .../properties_directory/non-scalar/phonon_dispersions.json | 2 +- schema/properties_directory/non-scalar/phonon_dos.json | 2 +- schema/properties_directory/non-scalar/potential_profile.json | 2 +- .../non-scalar/reaction_energy_profile.json | 2 +- schema/properties_directory/non-scalar/stress_tensor.json | 2 +- .../non-scalar/total_energy_contributions.json | 2 +- .../properties_directory/non-scalar/vibrational_spectrum.json | 2 +- schema/properties_directory/scalar/electron_affinity.json | 2 +- schema/properties_directory/scalar/fermi_energy.json | 2 +- schema/properties_directory/scalar/formation_energy.json | 2 +- schema/properties_directory/scalar/ionization_potential.json | 2 +- schema/properties_directory/scalar/pressure.json | 2 +- .../properties_directory/scalar/reaction_energy_barrier.json | 2 +- schema/properties_directory/scalar/surface_energy.json | 2 +- schema/properties_directory/scalar/total_energy.json | 2 +- schema/properties_directory/scalar/total_force.json | 2 +- schema/properties_directory/scalar/valence_band_offset.json | 2 +- schema/properties_directory/scalar/zero_point_energy.json | 2 +- schema/properties_directory/structural/atomic_forces.json | 2 +- .../structural/basis/atomic_constraints.json | 2 +- .../structural/basis/atomic_coordinates.json | 2 +- schema/properties_directory/structural/density.json | 2 +- schema/properties_directory/structural/elemental_ratio.json | 2 +- schema/properties_directory/structural/inchi.json | 2 +- schema/properties_directory/structural/inchi_key.json | 2 +- schema/properties_directory/structural/lattice.json | 2 +- schema/properties_directory/structural/magnetic_moments.json | 2 +- schema/properties_directory/structural/p-norm.json | 2 +- .../structural/patterns/functional_group.json | 2 +- schema/properties_directory/structural/patterns/ring.json | 2 +- .../structural/patterns/special_bond.json | 2 +- schema/properties_directory/structural/symmetry.json | 2 +- schema/properties_directory/structural/volume.json | 2 +- .../properties_directory/workflow/convergence/electronic.json | 2 +- schema/properties_directory/workflow/convergence/ionic.json | 2 +- 44 files changed, 45 insertions(+), 45 deletions(-) diff --git a/schema/properties_directory/elemental/atomic_radius.json b/schema/properties_directory/elemental/atomic_radius.json index b4d392396..4328f6dcc 100644 --- a/schema/properties_directory/elemental/atomic_radius.json +++ b/schema/properties_directory/elemental/atomic_radius.json @@ -13,7 +13,7 @@ "enum": [ "atomic_radius" ], - "isGenerative": true + "$comment": "isGenerative:true" }, "units": { "$ref": "../../definitions/units.json#/length" diff --git a/schema/properties_directory/elemental/electronegativity.json b/schema/properties_directory/elemental/electronegativity.json index f36b16e86..2c28bc56b 100644 --- a/schema/properties_directory/elemental/electronegativity.json +++ b/schema/properties_directory/elemental/electronegativity.json @@ -13,7 +13,7 @@ "enum": [ "electronegativity" ], - "isGenerative": true + "$comment": "isGenerative:true" } } } diff --git a/schema/properties_directory/elemental/ionization_potential.json b/schema/properties_directory/elemental/ionization_potential.json index 8e015b12c..d279c421c 100644 --- a/schema/properties_directory/elemental/ionization_potential.json +++ b/schema/properties_directory/elemental/ionization_potential.json @@ -13,7 +13,7 @@ "enum": [ "ionization_potential" ], - "isGenerative": true + "$comment": "isGenerative:true" }, "units": { "$ref": "../../definitions/units.json#/energy" diff --git a/schema/properties_directory/non-scalar/average_potential_profile.json b/schema/properties_directory/non-scalar/average_potential_profile.json index 06d8676df..501588f9f 100644 --- a/schema/properties_directory/non-scalar/average_potential_profile.json +++ b/schema/properties_directory/non-scalar/average_potential_profile.json @@ -36,7 +36,7 @@ "enum": [ "average_potential_profile" ], - "isGenerative": true + "$comment": "isGenerative:true" } } } diff --git a/schema/properties_directory/non-scalar/band_gaps.json b/schema/properties_directory/non-scalar/band_gaps.json index 55493e499..f469b681c 100644 --- a/schema/properties_directory/non-scalar/band_gaps.json +++ b/schema/properties_directory/non-scalar/band_gaps.json @@ -8,7 +8,7 @@ "enum": [ "band_gaps" ], - "isGenerative": true + "$comment": "isGenerative:true" }, "values": { "type": "array", diff --git a/schema/properties_directory/non-scalar/band_structure.json b/schema/properties_directory/non-scalar/band_structure.json index 631e9069c..c3dc74e0f 100644 --- a/schema/properties_directory/non-scalar/band_structure.json +++ b/schema/properties_directory/non-scalar/band_structure.json @@ -36,7 +36,7 @@ "enum": [ "band_structure" ], - "isGenerative": true + "$comment": "isGenerative:true" }, "spin": { "description": "spin of each band", diff --git a/schema/properties_directory/non-scalar/charge_density_profile.json b/schema/properties_directory/non-scalar/charge_density_profile.json index f83e69dd2..9b53f1ce2 100644 --- a/schema/properties_directory/non-scalar/charge_density_profile.json +++ b/schema/properties_directory/non-scalar/charge_density_profile.json @@ -33,7 +33,7 @@ "enum": [ "charge_density_profile" ], - "isGenerative": true + "$comment": "isGenerative:true" } } } diff --git a/schema/properties_directory/non-scalar/density_of_states.json b/schema/properties_directory/non-scalar/density_of_states.json index 629eb1836..8250a5ca7 100644 --- a/schema/properties_directory/non-scalar/density_of_states.json +++ b/schema/properties_directory/non-scalar/density_of_states.json @@ -37,7 +37,7 @@ "enum": [ "density_of_states" ], - "isGenerative": true + "$comment": "isGenerative:true" }, "legend": { "items": { diff --git a/schema/properties_directory/non-scalar/file_content.json b/schema/properties_directory/non-scalar/file_content.json index 2386559ba..f26f1dd5b 100644 --- a/schema/properties_directory/non-scalar/file_content.json +++ b/schema/properties_directory/non-scalar/file_content.json @@ -12,7 +12,7 @@ "enum": [ "file_content" ], - "isGenerative": true + "$comment": "isGenerative:true" }, "filetype": { "description": "What kind of file this is, e.g. image / text", @@ -22,7 +22,7 @@ "text", "csv" ], - "isGenerative": true + "$comment": "isGenerative:true" }, "objectData": { "$ref": "../../core/reusable/object_storage_container_data.json" diff --git a/schema/properties_directory/non-scalar/phonon_dispersions.json b/schema/properties_directory/non-scalar/phonon_dispersions.json index a4d04e45a..3d69ed9c9 100644 --- a/schema/properties_directory/non-scalar/phonon_dispersions.json +++ b/schema/properties_directory/non-scalar/phonon_dispersions.json @@ -36,7 +36,7 @@ "enum": [ "phonon_dispersions" ], - "isGenerative": true + "$comment": "isGenerative:true" } } } diff --git a/schema/properties_directory/non-scalar/phonon_dos.json b/schema/properties_directory/non-scalar/phonon_dos.json index 4f783bb3e..3386f1966 100644 --- a/schema/properties_directory/non-scalar/phonon_dos.json +++ b/schema/properties_directory/non-scalar/phonon_dos.json @@ -37,7 +37,7 @@ "enum": [ "phonon_dos" ], - "isGenerative": true + "$comment": "isGenerative:true" } } } diff --git a/schema/properties_directory/non-scalar/potential_profile.json b/schema/properties_directory/non-scalar/potential_profile.json index c5f261f87..404037d67 100644 --- a/schema/properties_directory/non-scalar/potential_profile.json +++ b/schema/properties_directory/non-scalar/potential_profile.json @@ -33,7 +33,7 @@ "enum": [ "potential_profile" ], - "isGenerative": true + "$comment": "isGenerative:true" } } } diff --git a/schema/properties_directory/non-scalar/reaction_energy_profile.json b/schema/properties_directory/non-scalar/reaction_energy_profile.json index fb29541c6..12e690bcb 100644 --- a/schema/properties_directory/non-scalar/reaction_energy_profile.json +++ b/schema/properties_directory/non-scalar/reaction_energy_profile.json @@ -33,7 +33,7 @@ "enum": [ "reaction_energy_profile" ], - "isGenerative": true + "$comment": "isGenerative:true" } } } diff --git a/schema/properties_directory/non-scalar/stress_tensor.json b/schema/properties_directory/non-scalar/stress_tensor.json index 2f4c848e7..7ec6275dc 100644 --- a/schema/properties_directory/non-scalar/stress_tensor.json +++ b/schema/properties_directory/non-scalar/stress_tensor.json @@ -10,7 +10,7 @@ "enum": [ "stress_tensor" ], - "isGenerative": true + "$comment": "isGenerative:true" }, "units": { "$ref": "../../definitions/units.json#/pressure" diff --git a/schema/properties_directory/non-scalar/total_energy_contributions.json b/schema/properties_directory/non-scalar/total_energy_contributions.json index 7de83bc63..695aa16c6 100644 --- a/schema/properties_directory/non-scalar/total_energy_contributions.json +++ b/schema/properties_directory/non-scalar/total_energy_contributions.json @@ -203,7 +203,7 @@ "enum": [ "total_energy_contributions" ], - "isGenerative": true + "$comment": "isGenerative:true" }, "units": { "$ref": "../../definitions/units.json#/energy" diff --git a/schema/properties_directory/non-scalar/vibrational_spectrum.json b/schema/properties_directory/non-scalar/vibrational_spectrum.json index c3e4630f6..d43632f02 100644 --- a/schema/properties_directory/non-scalar/vibrational_spectrum.json +++ b/schema/properties_directory/non-scalar/vibrational_spectrum.json @@ -40,7 +40,7 @@ "enum": [ "vibrational_spectrum" ], - "isGenerative": true + "$comment": "isGenerative:true" } } } diff --git a/schema/properties_directory/scalar/electron_affinity.json b/schema/properties_directory/scalar/electron_affinity.json index b41eee67f..f97b944e6 100644 --- a/schema/properties_directory/scalar/electron_affinity.json +++ b/schema/properties_directory/scalar/electron_affinity.json @@ -12,7 +12,7 @@ "enum": [ "electron_affinity" ], - "isGenerative": true + "$comment": "isGenerative:true" } } } diff --git a/schema/properties_directory/scalar/fermi_energy.json b/schema/properties_directory/scalar/fermi_energy.json index 1cce2cc90..d63391b06 100644 --- a/schema/properties_directory/scalar/fermi_energy.json +++ b/schema/properties_directory/scalar/fermi_energy.json @@ -12,7 +12,7 @@ "enum": [ "fermi_energy" ], - "isGenerative": true + "$comment": "isGenerative:true" } } } diff --git a/schema/properties_directory/scalar/formation_energy.json b/schema/properties_directory/scalar/formation_energy.json index 8b64b507c..a1d879954 100644 --- a/schema/properties_directory/scalar/formation_energy.json +++ b/schema/properties_directory/scalar/formation_energy.json @@ -12,7 +12,7 @@ "enum": [ "formation_energy" ], - "isGenerative": true + "$comment": "isGenerative:true" } } } diff --git a/schema/properties_directory/scalar/ionization_potential.json b/schema/properties_directory/scalar/ionization_potential.json index 9011ef41c..5f9e8464a 100644 --- a/schema/properties_directory/scalar/ionization_potential.json +++ b/schema/properties_directory/scalar/ionization_potential.json @@ -12,7 +12,7 @@ "enum": [ "ionization_potential" ], - "isGenerative": true + "$comment": "isGenerative:true" } } } diff --git a/schema/properties_directory/scalar/pressure.json b/schema/properties_directory/scalar/pressure.json index 472c73459..37b70c915 100644 --- a/schema/properties_directory/scalar/pressure.json +++ b/schema/properties_directory/scalar/pressure.json @@ -13,7 +13,7 @@ "enum": [ "pressure" ], - "isGenerative": true + "$comment": "isGenerative:true" }, "units": { "$ref": "../../definitions/units.json#/pressure" diff --git a/schema/properties_directory/scalar/reaction_energy_barrier.json b/schema/properties_directory/scalar/reaction_energy_barrier.json index 97373d244..72cd7fd5c 100644 --- a/schema/properties_directory/scalar/reaction_energy_barrier.json +++ b/schema/properties_directory/scalar/reaction_energy_barrier.json @@ -12,7 +12,7 @@ "enum": [ "reaction_energy_barrier" ], - "isGenerative": true + "$comment": "isGenerative:true" } } } diff --git a/schema/properties_directory/scalar/surface_energy.json b/schema/properties_directory/scalar/surface_energy.json index 102c13627..0f4842ef8 100644 --- a/schema/properties_directory/scalar/surface_energy.json +++ b/schema/properties_directory/scalar/surface_energy.json @@ -12,7 +12,7 @@ "enum": [ "surface_energy" ], - "isGenerative": true + "$comment": "isGenerative:true" } } } diff --git a/schema/properties_directory/scalar/total_energy.json b/schema/properties_directory/scalar/total_energy.json index 84e46f55d..b0f4ccc6e 100644 --- a/schema/properties_directory/scalar/total_energy.json +++ b/schema/properties_directory/scalar/total_energy.json @@ -12,7 +12,7 @@ "enum": [ "total_energy" ], - "isGenerative": true + "$comment": "isGenerative:true" } } } diff --git a/schema/properties_directory/scalar/total_force.json b/schema/properties_directory/scalar/total_force.json index b7a500988..c6cfcb8f7 100644 --- a/schema/properties_directory/scalar/total_force.json +++ b/schema/properties_directory/scalar/total_force.json @@ -12,7 +12,7 @@ "enum": [ "total_force" ], - "isGenerative": true + "$comment": "isGenerative:true" }, "units": { "$ref": "../../definitions/units.json#/force" diff --git a/schema/properties_directory/scalar/valence_band_offset.json b/schema/properties_directory/scalar/valence_band_offset.json index 996bde63d..78c752593 100644 --- a/schema/properties_directory/scalar/valence_band_offset.json +++ b/schema/properties_directory/scalar/valence_band_offset.json @@ -12,7 +12,7 @@ "enum": [ "valence_band_offset" ], - "isGenerative": true + "$comment": "isGenerative:true" } } } diff --git a/schema/properties_directory/scalar/zero_point_energy.json b/schema/properties_directory/scalar/zero_point_energy.json index e128ddd04..9b195d6f5 100644 --- a/schema/properties_directory/scalar/zero_point_energy.json +++ b/schema/properties_directory/scalar/zero_point_energy.json @@ -12,7 +12,7 @@ "enum": [ "zero_point_energy" ], - "isGenerative": true + "$comment": "isGenerative:true" } } } diff --git a/schema/properties_directory/structural/atomic_forces.json b/schema/properties_directory/structural/atomic_forces.json index 4fa811948..cf9fd084f 100644 --- a/schema/properties_directory/structural/atomic_forces.json +++ b/schema/properties_directory/structural/atomic_forces.json @@ -8,7 +8,7 @@ "enum": [ "atomic_forces" ], - "isGenerative": true + "$comment": "isGenerative:true" }, "values": { "$ref": "../../core/reusable/atomic_vectors.json" diff --git a/schema/properties_directory/structural/basis/atomic_constraints.json b/schema/properties_directory/structural/basis/atomic_constraints.json index e00929614..74b13ca1c 100644 --- a/schema/properties_directory/structural/basis/atomic_constraints.json +++ b/schema/properties_directory/structural/basis/atomic_constraints.json @@ -8,7 +8,7 @@ "enum": [ "atomic_constraints" ], - "isGenerative": true + "$comment": "isGenerative:true" }, "values": { "$ref": "../../../core/reusable/atomic_vectors.json" diff --git a/schema/properties_directory/structural/basis/atomic_coordinates.json b/schema/properties_directory/structural/basis/atomic_coordinates.json index 87d49a739..86799821b 100644 --- a/schema/properties_directory/structural/basis/atomic_coordinates.json +++ b/schema/properties_directory/structural/basis/atomic_coordinates.json @@ -7,7 +7,7 @@ "enum": [ "atomic_coordinates" ], - "isGenerative": true + "$comment": "isGenerative:true" }, "values": { "type": "array", diff --git a/schema/properties_directory/structural/density.json b/schema/properties_directory/structural/density.json index bca64ccfe..40c41e3af 100644 --- a/schema/properties_directory/structural/density.json +++ b/schema/properties_directory/structural/density.json @@ -12,7 +12,7 @@ "enum": [ "density" ], - "isGenerative": true + "$comment": "isGenerative:true" }, "units": { "enum": [ diff --git a/schema/properties_directory/structural/elemental_ratio.json b/schema/properties_directory/structural/elemental_ratio.json index 7e12790b7..0b9c15858 100644 --- a/schema/properties_directory/structural/elemental_ratio.json +++ b/schema/properties_directory/structural/elemental_ratio.json @@ -13,7 +13,7 @@ "enum": [ "elemental_ratio" ], - "isGenerative": true + "$comment": "isGenerative:true" }, "value": { "type": "number", diff --git a/schema/properties_directory/structural/inchi.json b/schema/properties_directory/structural/inchi.json index 462d749cf..41d9a958f 100644 --- a/schema/properties_directory/structural/inchi.json +++ b/schema/properties_directory/structural/inchi.json @@ -12,7 +12,7 @@ "enum": [ "inchi" ], - "isGenerative": true + "$comment": "isGenerative:true" } } } diff --git a/schema/properties_directory/structural/inchi_key.json b/schema/properties_directory/structural/inchi_key.json index 027b9c901..736d78dc3 100644 --- a/schema/properties_directory/structural/inchi_key.json +++ b/schema/properties_directory/structural/inchi_key.json @@ -12,7 +12,7 @@ "enum": [ "inchi_key" ], - "isGenerative": true + "$comment": "isGenerative:true" } } } diff --git a/schema/properties_directory/structural/lattice.json b/schema/properties_directory/structural/lattice.json index ccd9ed4eb..8fdaff780 100644 --- a/schema/properties_directory/structural/lattice.json +++ b/schema/properties_directory/structural/lattice.json @@ -20,7 +20,7 @@ "enum": [ "lattice" ], - "isGenerative": true + "$comment": "isGenerative:true" } } } diff --git a/schema/properties_directory/structural/magnetic_moments.json b/schema/properties_directory/structural/magnetic_moments.json index e741f1a66..d0e7ac586 100644 --- a/schema/properties_directory/structural/magnetic_moments.json +++ b/schema/properties_directory/structural/magnetic_moments.json @@ -8,7 +8,7 @@ "enum": [ "magnetic_moments" ], - "isGenerative": true + "$comment": "isGenerative:true" }, "values": { "$ref": "../../core/reusable/atomic_vectors.json" diff --git a/schema/properties_directory/structural/p-norm.json b/schema/properties_directory/structural/p-norm.json index b55757965..ff38b7f9e 100644 --- a/schema/properties_directory/structural/p-norm.json +++ b/schema/properties_directory/structural/p-norm.json @@ -13,7 +13,7 @@ "enum": [ "p-norm" ], - "isGenerative": true + "$comment": "isGenerative:true" }, "degree": { "type": "integer", diff --git a/schema/properties_directory/structural/patterns/functional_group.json b/schema/properties_directory/structural/patterns/functional_group.json index cbd6f5ce4..8def05f57 100644 --- a/schema/properties_directory/structural/patterns/functional_group.json +++ b/schema/properties_directory/structural/patterns/functional_group.json @@ -8,7 +8,7 @@ "enum": [ "functional_group" ], - "isGenerative": true + "$comment": "isGenerative:true" }, "atoms": { "allOf": [ diff --git a/schema/properties_directory/structural/patterns/ring.json b/schema/properties_directory/structural/patterns/ring.json index 8194594b2..b4ce3937f 100644 --- a/schema/properties_directory/structural/patterns/ring.json +++ b/schema/properties_directory/structural/patterns/ring.json @@ -8,7 +8,7 @@ "enum": [ "ring" ], - "isGenerative": true + "$comment": "isGenerative:true" }, "atoms": { "allOf": [ diff --git a/schema/properties_directory/structural/patterns/special_bond.json b/schema/properties_directory/structural/patterns/special_bond.json index ab5334cf1..6092c50e5 100644 --- a/schema/properties_directory/structural/patterns/special_bond.json +++ b/schema/properties_directory/structural/patterns/special_bond.json @@ -9,7 +9,7 @@ "enum": [ "special_bond" ], - "isGenerative": true + "$comment": "isGenerative:true" }, "atoms": { "allOf": [ diff --git a/schema/properties_directory/structural/symmetry.json b/schema/properties_directory/structural/symmetry.json index 0a34ee2ab..572caf31d 100644 --- a/schema/properties_directory/structural/symmetry.json +++ b/schema/properties_directory/structural/symmetry.json @@ -30,7 +30,7 @@ "enum": [ "symmetry" ], - "isGenerative": true + "$comment": "isGenerative:true" } } } diff --git a/schema/properties_directory/structural/volume.json b/schema/properties_directory/structural/volume.json index b4a77613c..7e8474456 100644 --- a/schema/properties_directory/structural/volume.json +++ b/schema/properties_directory/structural/volume.json @@ -12,7 +12,7 @@ "enum": [ "volume" ], - "isGenerative": true + "$comment": "isGenerative:true" }, "units": { "enum": [ diff --git a/schema/properties_directory/workflow/convergence/electronic.json b/schema/properties_directory/workflow/convergence/electronic.json index f49453906..87d3cbd7e 100644 --- a/schema/properties_directory/workflow/convergence/electronic.json +++ b/schema/properties_directory/workflow/convergence/electronic.json @@ -7,7 +7,7 @@ "enum": [ "convergence_electronic" ], - "isGenerative": true + "$comment": "isGenerative:true" }, "units": { "enum": [ diff --git a/schema/properties_directory/workflow/convergence/ionic.json b/schema/properties_directory/workflow/convergence/ionic.json index 31f88657b..4d37c89df 100644 --- a/schema/properties_directory/workflow/convergence/ionic.json +++ b/schema/properties_directory/workflow/convergence/ionic.json @@ -7,7 +7,7 @@ "enum": [ "convergence_ionic" ], - "isGenerative": true + "$comment": "isGenerative:true" }, "tolerance": { "description": "for ionic convergence tolerance shows force tolerance" From 297404bd502466468103199a81b0a79f86a3bdca Mon Sep 17 00:00:00 2001 From: Sean Warren Date: Tue, 15 Aug 2023 16:18:18 -0700 Subject: [PATCH 117/135] feat: file basename flagged --- schema/core/reusable/file_metadata.json | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/schema/core/reusable/file_metadata.json b/schema/core/reusable/file_metadata.json index 1100e468f..e966c32b0 100644 --- a/schema/core/reusable/file_metadata.json +++ b/schema/core/reusable/file_metadata.json @@ -9,7 +9,8 @@ }, "basename": { "description": "Basename of the file", - "type": "string" + "type": "string", + "$comment": "isGenerative:true" }, "filetype": { "description": "What kind of file this is, e.g. image / text", From eb1c58d8a64075b83a0d9c1aa3d66825deed641b Mon Sep 17 00:00:00 2001 From: Kostiantyn Dvornik Date: Thu, 17 Aug 2023 18:17:36 +0300 Subject: [PATCH 118/135] update: rename schemaId to in schemas --- schema/core/abstract/2d_data.json | 2 +- schema/core/abstract/2d_plot.json | 2 +- schema/core/abstract/3d_grid.json | 2 +- schema/core/abstract/3d_tensor.json | 2 +- schema/core/abstract/3d_vector_basis.json | 2 +- schema/core/abstract/point.json | 2 +- schema/core/abstract/vector.json | 2 +- schema/core/primitive/1d_data_series.json | 2 +- schema/core/primitive/3d_lattice.json | 2 +- schema/core/primitive/array_of_3_booleans.json | 2 +- schema/core/primitive/array_of_3_numbers.json | 2 +- schema/core/primitive/array_of_ids.json | 2 +- schema/core/primitive/array_of_numbers.json | 2 +- schema/core/primitive/array_of_strings.json | 2 +- schema/core/primitive/axis.json | 2 +- schema/core/primitive/scalar.json | 2 +- schema/core/primitive/slugified_entry.json | 2 +- schema/core/primitive/slugified_entry_or_slug.json | 2 +- schema/core/primitive/string.json | 2 +- schema/core/reference.json | 2 +- schema/core/reference/exabyte.json | 2 +- schema/core/reference/experiment.json | 2 +- schema/core/reference/experiment/condition.json | 2 +- schema/core/reference/experiment/location.json | 2 +- schema/core/reference/literature.json | 2 +- schema/core/reference/literature/name.json | 2 +- schema/core/reference/literature/pages.json | 2 +- schema/core/reference/modeling.json | 2 +- schema/core/reference/modeling/exabyte.json | 2 +- schema/core/reusable/atomic_scalars.json | 2 +- schema/core/reusable/atomic_strings.json | 2 +- schema/core/reusable/atomic_vectors.json | 2 +- schema/core/reusable/band_gap.json | 2 +- schema/core/reusable/energy.json | 2 +- schema/core/reusable/file_metadata.json | 2 +- schema/core/reusable/object_storage_container_data.json | 2 +- schema/definitions/units.json | 2 +- schema/element.json | 2 +- schema/in_memory_entity/base.json | 2 +- schema/in_memory_entity/defaultable.json | 2 +- schema/in_memory_entity/named.json | 2 +- schema/in_memory_entity/named_defaultable.json | 2 +- .../in_memory_entity/named_defaultable_has_metadata.json | 2 +- .../in_memory_entity/named_defaultable_runtime_items.json | 2 +- schema/job.json | 2 +- schema/job/base.json | 2 +- schema/job/compute.json | 2 +- schema/material.json | 2 +- schema/material/conventional.json | 2 +- schema/method.json | 2 +- schema/methods_directory/local-orbital.json | 2 +- .../local_orbital/definitions/basis_sets.json | 2 +- schema/methods_directory/pseudopotential.json | 2 +- schema/methods_directory/pseudopotential/dataset.json | 2 +- schema/methods_directory/pseudopotential/file.json | 2 +- .../pseudopotential/file/energy_cutoff.json | 2 +- .../pseudopotential/file/exchange_correlation.json | 2 +- schema/methods_directory/pseudopotential/file/radii.json | 2 +- schema/methods_directory/pseudopotential/precision.json | 2 +- schema/methods_directory/regression.json | 2 +- schema/methods_directory/regression/data.json | 2 +- schema/methods_directory/regression/data_per_feature.json | 2 +- schema/methods_directory/regression/dataset.json | 2 +- .../regression/kernel_ridge/data_per_property.json | 2 +- .../regression/linear/data_per_property.json | 2 +- schema/methods_directory/regression/precision.json | 2 +- .../regression/precision_per_property.json | 2 +- schema/methods_directory/unknown.json | 2 +- schema/model.json | 2 +- schema/model/augmentations.json | 2 +- schema/model/modifiers.json | 2 +- schema/model/tags.json | 2 +- schema/models_directory/definitions.json | 2 +- schema/models_directory/pb.json | 2 +- schema/models_directory/pb/qm.json | 2 +- schema/models_directory/pb/qm/abin.json | 2 +- .../pb/qm/abin/configuration_interaction.json | 2 +- .../qm/abin/configuration_interaction/augmentations.json | 2 +- .../pb/qm/abin/configuration_interaction/definitions.json | 2 +- .../pb/qm/abin/configuration_interaction/modifiers.json | 2 +- .../pb/qm/abin/configuration_interaction/tags.json | 2 +- schema/models_directory/pb/qm/abin/definitions.json | 2 +- schema/models_directory/pb/qm/abin/modifiers.json | 2 +- schema/models_directory/pb/qm/definitions.json | 2 +- schema/models_directory/pb/qm/dft.json | 2 +- .../models_directory/pb/qm/dft/dft_unit_functionals.json | 2 +- .../pb/qm/dft/dft_unit_functionals_proto.json | 2 +- schema/models_directory/pb/qm/dft/dispersion_model.json | 2 +- .../pb/qm/dft/dispersion_models_directory/dft_d.json | 2 +- .../dft/dispersion_models_directory/exchange_dipole.json | 2 +- .../generalized/intra_abin.json | 2 +- .../generalized/intra_empirical.json | 2 +- .../generalized/post_abin.json | 2 +- .../generalized/post_empirical.json | 2 +- .../dispersion_models_directory/many_body_dispersion.json | 2 +- .../non_local_correlation.json | 2 +- .../dispersion_models_directory/tkatchenko_scheffler.json | 2 +- schema/models_directory/pb/qm/dft/functional.json | 2 +- .../models_directory/pb/qm/dft/functional/component.json | 2 +- .../components_directory/dispersion_correction.json | 2 +- .../functional/components_directory/exact_exchange.json | 2 +- .../functional/components_directory/local_functional.json | 2 +- .../components_directory/local_functional_gga.json | 2 +- .../components_directory/local_functional_lda.json | 2 +- .../components_directory/local_functional_mgga.json | 2 +- .../functional/components_directory/mp2_correlation.json | 2 +- .../components_directory/range_separated_exchange.json | 2 +- .../pb/qm/dft/functional/definitions.json | 2 +- .../pb/qm/dft/functional/local_functional_components.json | 2 +- schema/models_directory/pb/qm/dft/ksdft.json | 2 +- .../models_directory/pb/qm/dft/ksdft/augmentations.json | 2 +- schema/models_directory/pb/qm/dft/ksdft/definitions.json | 2 +- .../models_directory/pb/qm/dft/ksdft/double_hybrid.json | 2 +- .../pb/qm/dft/ksdft/double_hybrid/augmentations.json | 2 +- .../pb/qm/dft/ksdft/double_hybrid/definitions.json | 2 +- .../pb/qm/dft/ksdft/double_hybrid/functional.json | 2 +- .../pb/qm/dft/ksdft/double_hybrid/modifiers.json | 2 +- .../ksdft/double_hybrid/range_separated_functional.json | 2 +- .../pb/qm/dft/ksdft/double_hybrid/tags.json | 2 +- schema/models_directory/pb/qm/dft/ksdft/gga.json | 2 +- .../pb/qm/dft/ksdft/gga/augmentations.json | 2 +- .../models_directory/pb/qm/dft/ksdft/gga/definitions.json | 2 +- .../models_directory/pb/qm/dft/ksdft/gga/functional.json | 2 +- .../models_directory/pb/qm/dft/ksdft/gga/modifiers.json | 2 +- schema/models_directory/pb/qm/dft/ksdft/gga/tags.json | 2 +- schema/models_directory/pb/qm/dft/ksdft/hybrid.json | 2 +- .../pb/qm/dft/ksdft/hybrid/augmentations.json | 2 +- .../pb/qm/dft/ksdft/hybrid/definitions.json | 2 +- .../pb/qm/dft/ksdft/hybrid/functional.json | 2 +- .../pb/qm/dft/ksdft/hybrid/modifiers.json | 2 +- .../qm/dft/ksdft/hybrid/range_separated_functional.json | 2 +- schema/models_directory/pb/qm/dft/ksdft/hybrid/tags.json | 2 +- schema/models_directory/pb/qm/dft/ksdft/lda.json | 2 +- .../pb/qm/dft/ksdft/lda/augmentations.json | 2 +- .../models_directory/pb/qm/dft/ksdft/lda/definitions.json | 2 +- .../models_directory/pb/qm/dft/ksdft/lda/functional.json | 2 +- .../models_directory/pb/qm/dft/ksdft/lda/modifiers.json | 2 +- schema/models_directory/pb/qm/dft/ksdft/lda/tags.json | 2 +- schema/models_directory/pb/qm/dft/ksdft/mgga.json | 2 +- .../pb/qm/dft/ksdft/mgga/augmentations.json | 2 +- .../pb/qm/dft/ksdft/mgga/definitions.json | 2 +- .../models_directory/pb/qm/dft/ksdft/mgga/functional.json | 2 +- .../models_directory/pb/qm/dft/ksdft/mgga/modifiers.json | 2 +- schema/models_directory/pb/qm/dft/ksdft/mgga/tags.json | 2 +- schema/models_directory/pb/qm/dft/ksdft/modifiers.json | 2 +- schema/models_directory/pb/qm/dft/ksdft/tags.json | 2 +- schema/models_directory/pb/qm/semp.json | 2 +- schema/models_directory/pb/qm/semp/augmentations.json | 2 +- schema/models_directory/pb/qm/semp/definitions.json | 2 +- schema/models_directory/pb/qm/semp/modifiers.json | 2 +- schema/models_directory/pb/qm/semp/tags.json | 2 +- schema/models_directory/pb/qm/tags.json | 2 +- schema/models_directory/st.json | 2 +- schema/models_directory/st/det.json | 2 +- schema/models_directory/st/det/ml.json | 2 +- schema/models_directory/unknown.json | 2 +- schema/new_model.json | 2 +- schema/project.json | 2 +- schema/properties_directory/derived_properties.json | 2 +- schema/properties_directory/electronic_configuration.json | 2 +- schema/properties_directory/elemental/atomic_radius.json | 2 +- .../properties_directory/elemental/electronegativity.json | 2 +- .../elemental/ionization_potential.json | 2 +- .../non-scalar/average_potential_profile.json | 2 +- schema/properties_directory/non-scalar/band_gaps.json | 2 +- .../properties_directory/non-scalar/band_structure.json | 2 +- .../non-scalar/charge_density_profile.json | 2 +- .../non-scalar/density_of_states.json | 2 +- schema/properties_directory/non-scalar/file_content.json | 2 +- .../non-scalar/phonon_dispersions.json | 2 +- schema/properties_directory/non-scalar/phonon_dos.json | 2 +- .../non-scalar/potential_profile.json | 2 +- .../non-scalar/reaction_energy_profile.json | 2 +- schema/properties_directory/non-scalar/stress_tensor.json | 2 +- .../non-scalar/total_energy_contributions.json | 2 +- .../non-scalar/vibrational_spectrum.json | 2 +- schema/properties_directory/scalar/electron_affinity.json | 2 +- schema/properties_directory/scalar/fermi_energy.json | 2 +- schema/properties_directory/scalar/formation_energy.json | 2 +- .../properties_directory/scalar/ionization_potential.json | 2 +- schema/properties_directory/scalar/pressure.json | 2 +- .../scalar/reaction_energy_barrier.json | 2 +- schema/properties_directory/scalar/surface_energy.json | 2 +- schema/properties_directory/scalar/total_energy.json | 2 +- schema/properties_directory/scalar/total_force.json | 2 +- .../properties_directory/scalar/valence_band_offset.json | 2 +- schema/properties_directory/scalar/zero_point_energy.json | 2 +- schema/properties_directory/structural/atomic_forces.json | 2 +- schema/properties_directory/structural/basis.json | 2 +- .../structural/basis/atomic_constraints.json | 2 +- .../structural/basis/atomic_coordinate.json | 2 +- .../structural/basis/atomic_coordinates.json | 2 +- .../structural/basis/atomic_element.json | 2 +- schema/properties_directory/structural/basis/bonds.json | 2 +- schema/properties_directory/structural/density.json | 2 +- .../properties_directory/structural/elemental_ratio.json | 2 +- schema/properties_directory/structural/inchi.json | 2 +- schema/properties_directory/structural/inchi_key.json | 2 +- schema/properties_directory/structural/lattice.json | 2 +- .../structural/lattice/lattice_bravais.json | 2 +- .../structural/lattice/lattice_vectors.json | 2 +- .../properties_directory/structural/magnetic_moments.json | 2 +- .../structural/molecular_pattern.json | 2 +- schema/properties_directory/structural/p-norm.json | 2 +- .../structural/patterns/functional_group.json | 2 +- schema/properties_directory/structural/patterns/ring.json | 2 +- .../structural/patterns/special_bond.json | 2 +- schema/properties_directory/structural/symmetry.json | 2 +- schema/properties_directory/structural/volume.json | 2 +- .../workflow/convergence/electronic.json | 2 +- .../properties_directory/workflow/convergence/ionic.json | 2 +- .../properties_directory/workflow/convergence/kpoint.json | 2 +- schema/property/best.json | 2 +- schema/property/meta.json | 2 +- schema/property/raw.json | 2 +- schema/property/refined.json | 2 +- schema/property/source.json | 2 +- schema/software/application.json | 2 +- schema/software/executable.json | 2 +- schema/software/flavor.json | 2 +- schema/software/template.json | 2 +- schema/software_directory/ml/exabyteml.json | 2 +- schema/software_directory/ml/unit/execution.json | 2 +- .../ml/unit/execution/evaluate/cross-validate.json | 2 +- .../software_directory/ml/unit/execution/initialize.json | 2 +- schema/software_directory/ml/unit/execution/score.json | 2 +- schema/software_directory/ml/unit/execution/train.json | 2 +- schema/software_directory/ml/unit/processing.json | 2 +- .../ml/unit/processing/data_transformation.json | 2 +- .../unit/processing/data_transformation/manipulation.json | 2 +- .../processing/data_transformation/scale_and_reduce.json | 2 +- .../ml/unit/processing/feature_selection.json | 2 +- .../unit/processing/feature_selection/filter_based.json | 2 +- schema/software_directory/modeling/espresso.json | 2 +- .../software_directory/modeling/espresso/arguments.json | 2 +- schema/software_directory/modeling/nwchem.json | 2 +- schema/software_directory/modeling/unit/execution.json | 2 +- schema/software_directory/modeling/vasp.json | 2 +- schema/software_directory/scripting/jupyter-lab.json | 2 +- schema/software_directory/scripting/python.json | 2 +- schema/software_directory/scripting/shell.json | 2 +- schema/software_directory/scripting/unit/execution.json | 2 +- schema/system/_material.json | 2 +- schema/system/_parent_job.json | 2 +- schema/system/_project.json | 2 +- schema/system/bankable.json | 2 +- schema/system/creator.json | 2 +- schema/system/creator_account.json | 2 +- schema/system/database_source.json | 2 +- schema/system/defaultable.json | 2 +- schema/system/description.json | 2 +- schema/system/entity_reference.json | 2 +- schema/system/file_source.json | 2 +- schema/system/history.json | 2 +- schema/system/in_set.json | 2 +- schema/system/is_multi_material.json | 2 +- schema/system/is_outdated.json | 2 +- schema/system/job_extended.json | 2 +- schema/system/message.json | 2 +- schema/system/metadata.json | 2 +- schema/system/name.json | 2 +- schema/system/owner.json | 2 +- schema/system/schema_version.json | 2 +- schema/system/scope.json | 2 +- schema/system/set.json | 2 +- schema/system/sharing.json | 2 +- schema/system/soft_removable.json | 2 +- schema/system/status.json | 2 +- schema/system/tags.json | 2 +- schema/system/timestampable.json | 2 +- schema/system/use_values.json | 2 +- schema/workflow.json | 2 +- schema/workflow/base.json | 2 +- schema/workflow/base_flow.json | 2 +- schema/workflow/new_subworkflow.json | 2 +- schema/workflow/subworkflow.json | 2 +- schema/workflow/unit.json | 2 +- schema/workflow/unit/assertion.json | 2 +- schema/workflow/unit/assignment.json | 2 +- schema/workflow/unit/condition.json | 2 +- schema/workflow/unit/execution.json | 2 +- schema/workflow/unit/input/_input.json | 2 +- schema/workflow/unit/input/_inputItem.json | 2 +- schema/workflow/unit/input/_inputItemId.json | 2 +- schema/workflow/unit/input/_inputItemScope.json | 2 +- schema/workflow/unit/io.json | 2 +- schema/workflow/unit/io/api.json | 2 +- schema/workflow/unit/io/db.json | 2 +- schema/workflow/unit/io/object_storage.json | 2 +- schema/workflow/unit/map.json | 2 +- schema/workflow/unit/processing.json | 2 +- schema/workflow/unit/reduce.json | 2 +- .../workflow/unit/runtime/_runtime_item_full_object.json | 2 +- .../workflow/unit/runtime/_runtime_item_name_object.json | 2 +- schema/workflow/unit/runtime/_runtime_item_string.json | 2 +- schema/workflow/unit/runtime/runtime_item.json | 2 +- schema/workflow/unit/runtime/runtime_items.json | 2 +- src/js/esse/index.js | 3 ++- src/js/esse/schemaUtils.js | 8 ++++---- src/js/esse/tests/validate.js | 2 +- src/js/scripts/setSchemaIds.mjs | 2 +- 301 files changed, 305 insertions(+), 304 deletions(-) diff --git a/schema/core/abstract/2d_data.json b/schema/core/abstract/2d_data.json index 969bfb33d..3f26c1bea 100644 --- a/schema/core/abstract/2d_data.json +++ b/schema/core/abstract/2d_data.json @@ -1,5 +1,5 @@ { - "schemaId": "core/abstract/2d-data", + "$id": "core/abstract/2d-data", "$schema": "http://json-schema.org/draft-04/schema#", "title": "2 dimension data schema", "type": "object", diff --git a/schema/core/abstract/2d_plot.json b/schema/core/abstract/2d_plot.json index 17f693d01..b708f5076 100644 --- a/schema/core/abstract/2d_plot.json +++ b/schema/core/abstract/2d_plot.json @@ -1,5 +1,5 @@ { - "schemaId": "core/abstract/2d-plot", + "$id": "core/abstract/2d-plot", "$schema": "http://json-schema.org/draft-04/schema#", "title": "2 dimension plot schema", "allOf": [ diff --git a/schema/core/abstract/3d_grid.json b/schema/core/abstract/3d_grid.json index 8fbb19ecd..550adea00 100644 --- a/schema/core/abstract/3d_grid.json +++ b/schema/core/abstract/3d_grid.json @@ -1,5 +1,5 @@ { - "schemaId": "core/abstract/3d-grid", + "$id": "core/abstract/3d-grid", "$schema": "http://json-schema.org/draft-04/schema#", "title": "3 dimensional grid schema", "properties": { diff --git a/schema/core/abstract/3d_tensor.json b/schema/core/abstract/3d_tensor.json index 63f67fcf8..0af2946a8 100644 --- a/schema/core/abstract/3d_tensor.json +++ b/schema/core/abstract/3d_tensor.json @@ -1,5 +1,5 @@ { - "schemaId": "core/abstract/3d-tensor", + "$id": "core/abstract/3d-tensor", "$schema": "http://json-schema.org/draft-04/schema#", "title": "3 dimensional tensor schema", "type": "array", diff --git a/schema/core/abstract/3d_vector_basis.json b/schema/core/abstract/3d_vector_basis.json index 810a8645c..8f66b26ca 100644 --- a/schema/core/abstract/3d_vector_basis.json +++ b/schema/core/abstract/3d_vector_basis.json @@ -1,5 +1,5 @@ { - "schemaId": "core/abstract/3d-vector-basis", + "$id": "core/abstract/3d-vector-basis", "$schema": "http://json-schema.org/draft-04/schema#", "title": "3 dimensional vector basis", "type": "object", diff --git a/schema/core/abstract/point.json b/schema/core/abstract/point.json index ea7858e09..42d13284a 100644 --- a/schema/core/abstract/point.json +++ b/schema/core/abstract/point.json @@ -1,5 +1,5 @@ { - "schemaId": "core/abstract/point", + "$id": "core/abstract/point", "$schema": "http://json-schema.org/draft-04/schema#", "title": "point schema", "allOf": [ diff --git a/schema/core/abstract/vector.json b/schema/core/abstract/vector.json index 113cda2db..ea9a0c5e7 100644 --- a/schema/core/abstract/vector.json +++ b/schema/core/abstract/vector.json @@ -1,5 +1,5 @@ { - "schemaId": "core/abstract/vector", + "$id": "core/abstract/vector", "$schema": "http://json-schema.org/draft-04/schema#", "title": "vector schema", "oneOf": [ diff --git a/schema/core/primitive/1d_data_series.json b/schema/core/primitive/1d_data_series.json index e2cdf19f9..c346d909b 100644 --- a/schema/core/primitive/1d_data_series.json +++ b/schema/core/primitive/1d_data_series.json @@ -1,5 +1,5 @@ { - "schemaId": "core/primitive/1d-data-series", + "$id": "core/primitive/1d-data-series", "$schema": "http://json-schema.org/draft-04/schema#", "title": "1 dimension data series schema", "type": "array", diff --git a/schema/core/primitive/3d_lattice.json b/schema/core/primitive/3d_lattice.json index 5535c40db..4dda12f17 100644 --- a/schema/core/primitive/3d_lattice.json +++ b/schema/core/primitive/3d_lattice.json @@ -1,5 +1,5 @@ { - "schemaId": "core/primitive/3d-lattice", + "$id": "core/primitive/3d-lattice", "$schema": "http://json-schema.org/draft-04/schema#", "title": "3 dimensional lattice schema", "type": "object", diff --git a/schema/core/primitive/array_of_3_booleans.json b/schema/core/primitive/array_of_3_booleans.json index a59480be0..b45c358a7 100644 --- a/schema/core/primitive/array_of_3_booleans.json +++ b/schema/core/primitive/array_of_3_booleans.json @@ -1,5 +1,5 @@ { - "schemaId": "core/primitive/array-of-3-booleans", + "$id": "core/primitive/array-of-3-booleans", "$schema": "http://json-schema.org/draft-04/schema#", "title": "array of 3 boolean elements schema", "type": "array", diff --git a/schema/core/primitive/array_of_3_numbers.json b/schema/core/primitive/array_of_3_numbers.json index 0cba06f2e..56277661a 100644 --- a/schema/core/primitive/array_of_3_numbers.json +++ b/schema/core/primitive/array_of_3_numbers.json @@ -1,5 +1,5 @@ { - "schemaId": "core/primitive/array-of-3-numbers", + "$id": "core/primitive/array-of-3-numbers", "$schema": "http://json-schema.org/draft-04/schema#", "title": "array of 3 number elements schema", "allOf": [ diff --git a/schema/core/primitive/array_of_ids.json b/schema/core/primitive/array_of_ids.json index 114d709b6..c2c00d6e4 100644 --- a/schema/core/primitive/array_of_ids.json +++ b/schema/core/primitive/array_of_ids.json @@ -1,5 +1,5 @@ { - "schemaId": "core/primitive/array-of-ids", + "$id": "core/primitive/array-of-ids", "$schema": "http://json-schema.org/draft-04/schema#", "title": "atomic ids", "description": "array of objects containing integer id each", diff --git a/schema/core/primitive/array_of_numbers.json b/schema/core/primitive/array_of_numbers.json index e4484d047..763b6986d 100644 --- a/schema/core/primitive/array_of_numbers.json +++ b/schema/core/primitive/array_of_numbers.json @@ -1,5 +1,5 @@ { - "schemaId": "core/primitive/array-of-numbers", + "$id": "core/primitive/array-of-numbers", "$schema": "http://json-schema.org/draft-04/schema#", "title": "array of numbers", "type": "array", diff --git a/schema/core/primitive/array_of_strings.json b/schema/core/primitive/array_of_strings.json index d6b3333bf..d1c14169c 100644 --- a/schema/core/primitive/array_of_strings.json +++ b/schema/core/primitive/array_of_strings.json @@ -1,5 +1,5 @@ { - "schemaId": "core/primitive/array-of-strings", + "$id": "core/primitive/array-of-strings", "$schema": "http://json-schema.org/draft-04/schema#", "title": "array of strings", "description": "array of strings, e.g. metadata tags", diff --git a/schema/core/primitive/axis.json b/schema/core/primitive/axis.json index 0e3d67131..84c47f379 100644 --- a/schema/core/primitive/axis.json +++ b/schema/core/primitive/axis.json @@ -1,5 +1,5 @@ { - "schemaId": "core/primitive/axis", + "$id": "core/primitive/axis", "$schema": "http://json-schema.org/draft-04/schema#", "title": "axis schema", "properties": { diff --git a/schema/core/primitive/scalar.json b/schema/core/primitive/scalar.json index 8160330e2..09ca43afa 100644 --- a/schema/core/primitive/scalar.json +++ b/schema/core/primitive/scalar.json @@ -1,5 +1,5 @@ { - "schemaId": "core/primitive/scalar", + "$id": "core/primitive/scalar", "$schema": "http://json-schema.org/draft-04/schema#", "title": "scalar schema", "type": "object", diff --git a/schema/core/primitive/slugified_entry.json b/schema/core/primitive/slugified_entry.json index 3d6c661a9..e42cdcff5 100644 --- a/schema/core/primitive/slugified_entry.json +++ b/schema/core/primitive/slugified_entry.json @@ -1,5 +1,5 @@ { - "schemaId": "core/primitive/slugified-entry", + "$id": "core/primitive/slugified-entry", "$schema": "http://json-schema.org/draft-04/schema#", "title": "slugified entry", "description": "container for machine- and human-readable identifier", diff --git a/schema/core/primitive/slugified_entry_or_slug.json b/schema/core/primitive/slugified_entry_or_slug.json index fdd2f0d01..c40a56479 100644 --- a/schema/core/primitive/slugified_entry_or_slug.json +++ b/schema/core/primitive/slugified_entry_or_slug.json @@ -1,5 +1,5 @@ { - "schemaId": "core/primitive/slugified-entry-or-slug", + "$id": "core/primitive/slugified-entry-or-slug", "$schema": "http://json-schema.org/draft-04/schema#", "title": "slugified entry or slug", "description": "contains either object with slugified entry or slug only as a string", diff --git a/schema/core/primitive/string.json b/schema/core/primitive/string.json index b4c69f2f0..e9fc44e1b 100644 --- a/schema/core/primitive/string.json +++ b/schema/core/primitive/string.json @@ -1,5 +1,5 @@ { - "schemaId": "core/primitive/string", + "$id": "core/primitive/string", "$schema": "http://json-schema.org/draft-04/schema#", "title": "PrimitiveString", "type": "object", diff --git a/schema/core/reference.json b/schema/core/reference.json index fdf2f8da3..2c117a910 100644 --- a/schema/core/reference.json +++ b/schema/core/reference.json @@ -1,5 +1,5 @@ { - "schemaId": "core/reference", + "$id": "core/reference", "$schema": "http://json-schema.org/draft-04/schema#", "title": "reference schema (using `anyOf` instead of `oneOf` below b/c current reference schemas overlap)", "anyOf": [ diff --git a/schema/core/reference/exabyte.json b/schema/core/reference/exabyte.json index 90245894d..47de257df 100644 --- a/schema/core/reference/exabyte.json +++ b/schema/core/reference/exabyte.json @@ -1,5 +1,5 @@ { - "schemaId": "core/reference/exabyte", + "$id": "core/reference/exabyte", "$schema": "http://json-schema.org/draft-04/schema#", "type": "object", "properties": { diff --git a/schema/core/reference/experiment.json b/schema/core/reference/experiment.json index 0ac55687c..0c89dd356 100644 --- a/schema/core/reference/experiment.json +++ b/schema/core/reference/experiment.json @@ -1,5 +1,5 @@ { - "schemaId": "core/reference/experiment", + "$id": "core/reference/experiment", "$schema": "http://json-schema.org/draft-04/schema#", "title": "info for characteristic obtained by experiment", "properties": { diff --git a/schema/core/reference/experiment/condition.json b/schema/core/reference/experiment/condition.json index 571bdce0f..b86b49e47 100644 --- a/schema/core/reference/experiment/condition.json +++ b/schema/core/reference/experiment/condition.json @@ -1,5 +1,5 @@ { - "schemaId": "core/reference/experiment/condition", + "$id": "core/reference/experiment/condition", "$schema": "http://json-schema.org/draft-04/schema#", "title": "condition schema", "properties": { diff --git a/schema/core/reference/experiment/location.json b/schema/core/reference/experiment/location.json index 315656232..6538173aa 100644 --- a/schema/core/reference/experiment/location.json +++ b/schema/core/reference/experiment/location.json @@ -1,5 +1,5 @@ { - "schemaId": "core/reference/experiment/location", + "$id": "core/reference/experiment/location", "$schema": "http://json-schema.org/draft-04/schema#", "title": "location schema", "properties": { diff --git a/schema/core/reference/literature.json b/schema/core/reference/literature.json index 351c38dab..9f7a70a6e 100644 --- a/schema/core/reference/literature.json +++ b/schema/core/reference/literature.json @@ -1,5 +1,5 @@ { - "schemaId": "core/reference/literature", + "$id": "core/reference/literature", "$schema": "http://json-schema.org/draft-04/schema#", "title": "literature reference schema", "properties": { diff --git a/schema/core/reference/literature/name.json b/schema/core/reference/literature/name.json index d5e1c2936..e229de2c0 100644 --- a/schema/core/reference/literature/name.json +++ b/schema/core/reference/literature/name.json @@ -1,5 +1,5 @@ { - "schemaId": "core/reference/literature/name", + "$id": "core/reference/literature/name", "$schema": "http://json-schema.org/draft-04/schema#", "title": "experiment author schema", "type": "object", diff --git a/schema/core/reference/literature/pages.json b/schema/core/reference/literature/pages.json index ee9dd2b46..a407a13ea 100644 --- a/schema/core/reference/literature/pages.json +++ b/schema/core/reference/literature/pages.json @@ -1,5 +1,5 @@ { - "schemaId": "core/reference/literature/pages", + "$id": "core/reference/literature/pages", "$schema": "http://json-schema.org/draft-04/schema#", "title": "pages schema", "type": "object", diff --git a/schema/core/reference/modeling.json b/schema/core/reference/modeling.json index 288d343f4..008a2b99a 100644 --- a/schema/core/reference/modeling.json +++ b/schema/core/reference/modeling.json @@ -1,5 +1,5 @@ { - "schemaId": "core/reference/modeling", + "$id": "core/reference/modeling", "$schema": "http://json-schema.org/draft-04/schema#", "title": "info for property obtained by modeling, only supports exabyte-originated data atm, but easily extendable", "oneOf": [ diff --git a/schema/core/reference/modeling/exabyte.json b/schema/core/reference/modeling/exabyte.json index 74ef43a64..25e000579 100644 --- a/schema/core/reference/modeling/exabyte.json +++ b/schema/core/reference/modeling/exabyte.json @@ -1,5 +1,5 @@ { - "schemaId": "core/reference/modeling/exabyte", + "$id": "core/reference/modeling/exabyte", "$schema": "http://json-schema.org/draft-04/schema#", "title": "info for characteristic obtained by exabyte calculation", "properties": { diff --git a/schema/core/reusable/atomic_scalars.json b/schema/core/reusable/atomic_scalars.json index 195fa48b4..a6812802f 100644 --- a/schema/core/reusable/atomic_scalars.json +++ b/schema/core/reusable/atomic_scalars.json @@ -1,5 +1,5 @@ { - "schemaId": "core/reusable/atomic-scalars", + "$id": "core/reusable/atomic-scalars", "$schema": "http://json-schema.org/draft-04/schema#", "title": "atomic scalars vectors schema", "allOf": [ diff --git a/schema/core/reusable/atomic_strings.json b/schema/core/reusable/atomic_strings.json index 53d6abda0..2e67db6d6 100644 --- a/schema/core/reusable/atomic_strings.json +++ b/schema/core/reusable/atomic_strings.json @@ -1,5 +1,5 @@ { - "schemaId": "core/reusable/atomic-strings", + "$id": "core/reusable/atomic-strings", "$schema": "http://json-schema.org/draft-04/schema#", "title": "atomic strings vectors schema", "allOf": [ diff --git a/schema/core/reusable/atomic_vectors.json b/schema/core/reusable/atomic_vectors.json index 9192a2822..18452ccd4 100644 --- a/schema/core/reusable/atomic_vectors.json +++ b/schema/core/reusable/atomic_vectors.json @@ -1,5 +1,5 @@ { - "schemaId": "core/reusable/atomic-vectors", + "$id": "core/reusable/atomic-vectors", "$schema": "http://json-schema.org/draft-04/schema#", "title": "atomic vectors schema", "allOf": [ diff --git a/schema/core/reusable/band_gap.json b/schema/core/reusable/band_gap.json index 2ceeeef39..8414a784c 100644 --- a/schema/core/reusable/band_gap.json +++ b/schema/core/reusable/band_gap.json @@ -1,5 +1,5 @@ { - "schemaId": "core/reusable/band-gap", + "$id": "core/reusable/band-gap", "$schema": "http://json-schema.org/draft-04/schema#", "title": "band gap schema", "allOf": [ diff --git a/schema/core/reusable/energy.json b/schema/core/reusable/energy.json index 6b57180a5..2d0b37df2 100644 --- a/schema/core/reusable/energy.json +++ b/schema/core/reusable/energy.json @@ -1,5 +1,5 @@ { - "schemaId": "core/reusable/energy", + "$id": "core/reusable/energy", "$schema": "http://json-schema.org/draft-04/schema#", "title": "energy schema", "allOf": [ diff --git a/schema/core/reusable/file_metadata.json b/schema/core/reusable/file_metadata.json index 1100e468f..9a448309f 100644 --- a/schema/core/reusable/file_metadata.json +++ b/schema/core/reusable/file_metadata.json @@ -1,5 +1,5 @@ { - "schemaId": "core/reusable/file-metadata", + "$id": "core/reusable/file-metadata", "$schema": "http://json-schema.org/draft-04/schema#", "title": "file_metadata", "properties": { diff --git a/schema/core/reusable/object_storage_container_data.json b/schema/core/reusable/object_storage_container_data.json index e8d7fd0e6..4d7d31655 100644 --- a/schema/core/reusable/object_storage_container_data.json +++ b/schema/core/reusable/object_storage_container_data.json @@ -1,5 +1,5 @@ { - "schemaId": "core/reusable/object-storage-container-data", + "$id": "core/reusable/object-storage-container-data", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Object Storage Container Data", "properties": { diff --git a/schema/definitions/units.json b/schema/definitions/units.json index bee19f193..c693ea96a 100644 --- a/schema/definitions/units.json +++ b/schema/definitions/units.json @@ -1,5 +1,5 @@ { - "schemaId": "definitions/units", + "$id": "definitions/units", "length": { "enum": [ "km", diff --git a/schema/element.json b/schema/element.json index 7d5f63546..7050ad512 100644 --- a/schema/element.json +++ b/schema/element.json @@ -1,5 +1,5 @@ { - "schemaId": "element", + "$id": "element", "$schema": "http://json-schema.org/draft-04/schema#", "title": "element schema", "properties": { diff --git a/schema/in_memory_entity/base.json b/schema/in_memory_entity/base.json index eb4277ae2..05d890942 100644 --- a/schema/in_memory_entity/base.json +++ b/schema/in_memory_entity/base.json @@ -1,5 +1,5 @@ { - "schemaId": "in-memory-entity/base", + "$id": "in-memory-entity/base", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Base in-memory entity schema", "allOf": [ diff --git a/schema/in_memory_entity/defaultable.json b/schema/in_memory_entity/defaultable.json index 1c273432e..78b8b764f 100644 --- a/schema/in_memory_entity/defaultable.json +++ b/schema/in_memory_entity/defaultable.json @@ -1,5 +1,5 @@ { - "schemaId": "in-memory-entity/defaultable", + "$id": "in-memory-entity/defaultable", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Defaultable in-memory entity schema", "allOf": [ diff --git a/schema/in_memory_entity/named.json b/schema/in_memory_entity/named.json index 72326c3ef..1f4ee2752 100644 --- a/schema/in_memory_entity/named.json +++ b/schema/in_memory_entity/named.json @@ -1,5 +1,5 @@ { - "schemaId": "in-memory-entity/named", + "$id": "in-memory-entity/named", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Named in-memory entity schema", "allOf": [ diff --git a/schema/in_memory_entity/named_defaultable.json b/schema/in_memory_entity/named_defaultable.json index f99df3026..8e493e443 100644 --- a/schema/in_memory_entity/named_defaultable.json +++ b/schema/in_memory_entity/named_defaultable.json @@ -1,5 +1,5 @@ { - "schemaId": "in-memory-entity/named-defaultable", + "$id": "in-memory-entity/named-defaultable", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Named defaultable in-memory entity schema", "allOf": [ diff --git a/schema/in_memory_entity/named_defaultable_has_metadata.json b/schema/in_memory_entity/named_defaultable_has_metadata.json index 968f25125..f3b6556ba 100644 --- a/schema/in_memory_entity/named_defaultable_has_metadata.json +++ b/schema/in_memory_entity/named_defaultable_has_metadata.json @@ -1,5 +1,5 @@ { - "schemaId": "in-memory-entity/named-defaultable-has-metadata", + "$id": "in-memory-entity/named-defaultable-has-metadata", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Named defaultable has metadata in-memory entity schema", "allOf": [ diff --git a/schema/in_memory_entity/named_defaultable_runtime_items.json b/schema/in_memory_entity/named_defaultable_runtime_items.json index 215308d01..c02586092 100644 --- a/schema/in_memory_entity/named_defaultable_runtime_items.json +++ b/schema/in_memory_entity/named_defaultable_runtime_items.json @@ -1,5 +1,5 @@ { - "schemaId": "in-memory-entity/named-defaultable-runtime-items", + "$id": "in-memory-entity/named-defaultable-runtime-items", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Named defaultable runtime items in-memory entity schema", "allOf": [ diff --git a/schema/job.json b/schema/job.json index 985008a5a..a0aa7b74a 100644 --- a/schema/job.json +++ b/schema/job.json @@ -1,5 +1,5 @@ { - "schemaId": "job", + "$id": "job", "$schema": "http://json-schema.org/draft-04/schema#", "title": "job schema", "allOf": [ diff --git a/schema/job/base.json b/schema/job/base.json index e33e4d19a..389c1b701 100644 --- a/schema/job/base.json +++ b/schema/job/base.json @@ -1,5 +1,5 @@ { - "schemaId": "job/base", + "$id": "job/base", "$schema": "http://json-schema.org/draft-04/schema#", "title": "base job schema", "allOf": [ diff --git a/schema/job/compute.json b/schema/job/compute.json index d49f20203..deaa765e9 100644 --- a/schema/job/compute.json +++ b/schema/job/compute.json @@ -1,5 +1,5 @@ { - "schemaId": "job/compute", + "$id": "job/compute", "$schema": "http://json-schema.org/draft-04/schema#", "title": "compute arguments schema", "description": "Custom keywords prefixed with validate correspond to custom validation methods implemented downstream", diff --git a/schema/material.json b/schema/material.json index c4f7ba457..9bf303eb0 100644 --- a/schema/material.json +++ b/schema/material.json @@ -1,5 +1,5 @@ { - "schemaId": "material", + "$id": "material", "$schema": "http://json-schema.org/draft-04/schema#", "title": "material schema", "allOf": [ diff --git a/schema/material/conventional.json b/schema/material/conventional.json index 3e82c21a0..acf0e6254 100644 --- a/schema/material/conventional.json +++ b/schema/material/conventional.json @@ -1,5 +1,5 @@ { - "schemaId": "material/conventional", + "$id": "material/conventional", "$schema": "http://json-schema.org/draft-04/schema#", "title": "material conventional schema", "properties": { diff --git a/schema/method.json b/schema/method.json index 82a023234..b71eead9f 100644 --- a/schema/method.json +++ b/schema/method.json @@ -1,5 +1,5 @@ { - "schemaId": "method", + "$id": "method", "$schema": "http://json-schema.org/draft-04/schema#", "title": "method schema (base)", "properties": { diff --git a/schema/methods_directory/local-orbital.json b/schema/methods_directory/local-orbital.json index 0b1e3f519..7003d2027 100644 --- a/schema/methods_directory/local-orbital.json +++ b/schema/methods_directory/local-orbital.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/local-orbital", + "$id": "methods-directory/local-orbital", "$schema": "http://json-schema.org/draft-04/schema#", "title": "local atomic orbitals method schema", "allOf": [ diff --git a/schema/methods_directory/local_orbital/definitions/basis_sets.json b/schema/methods_directory/local_orbital/definitions/basis_sets.json index f155da97e..5fdb60fe6 100644 --- a/schema/methods_directory/local_orbital/definitions/basis_sets.json +++ b/schema/methods_directory/local_orbital/definitions/basis_sets.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/local-orbital/definitions/basis-sets", + "$id": "methods-directory/local-orbital/definitions/basis-sets", "pople": { "type": "object", "properties": { diff --git a/schema/methods_directory/pseudopotential.json b/schema/methods_directory/pseudopotential.json index bff9211a8..c2f08b7d4 100644 --- a/schema/methods_directory/pseudopotential.json +++ b/schema/methods_directory/pseudopotential.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/pseudopotential", + "$id": "methods-directory/pseudopotential", "$schema": "http://json-schema.org/draft-04/schema#", "title": "pseudopotential method schema", "allOf": [ diff --git a/schema/methods_directory/pseudopotential/dataset.json b/schema/methods_directory/pseudopotential/dataset.json index af8c83ae4..92b791b1a 100644 --- a/schema/methods_directory/pseudopotential/dataset.json +++ b/schema/methods_directory/pseudopotential/dataset.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/pseudopotential/dataset", + "$id": "methods-directory/pseudopotential/dataset", "$schema": "http://json-schema.org/draft-04/schema#", "title": "pseudopotential dataset schema", "properties": { diff --git a/schema/methods_directory/pseudopotential/file.json b/schema/methods_directory/pseudopotential/file.json index 6e8682ccf..11466f8f1 100644 --- a/schema/methods_directory/pseudopotential/file.json +++ b/schema/methods_directory/pseudopotential/file.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/pseudopotential/file", + "$id": "methods-directory/pseudopotential/file", "$schema": "http://json-schema.org/draft-04/schema#", "title": "pseudopotential file schema", "properties": { diff --git a/schema/methods_directory/pseudopotential/file/energy_cutoff.json b/schema/methods_directory/pseudopotential/file/energy_cutoff.json index d7de472ce..85bd1f417 100644 --- a/schema/methods_directory/pseudopotential/file/energy_cutoff.json +++ b/schema/methods_directory/pseudopotential/file/energy_cutoff.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/pseudopotential/file/energy-cutoff", + "$id": "methods-directory/pseudopotential/file/energy-cutoff", "$schema": "http://json-schema.org/draft-04/schema#", "title": "energy cutoff schema", "type": "object", diff --git a/schema/methods_directory/pseudopotential/file/exchange_correlation.json b/schema/methods_directory/pseudopotential/file/exchange_correlation.json index 64e88b89f..1de230ffe 100644 --- a/schema/methods_directory/pseudopotential/file/exchange_correlation.json +++ b/schema/methods_directory/pseudopotential/file/exchange_correlation.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/pseudopotential/file/exchange-correlation", + "$id": "methods-directory/pseudopotential/file/exchange-correlation", "$schema": "http://json-schema.org/draft-04/schema#", "title": "exchange correlation schema", "type": "object", diff --git a/schema/methods_directory/pseudopotential/file/radii.json b/schema/methods_directory/pseudopotential/file/radii.json index b89185b42..6d36fe342 100644 --- a/schema/methods_directory/pseudopotential/file/radii.json +++ b/schema/methods_directory/pseudopotential/file/radii.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/pseudopotential/file/radii", + "$id": "methods-directory/pseudopotential/file/radii", "$schema": "http://json-schema.org/draft-04/schema#", "title": "radii schema", "type": "object", diff --git a/schema/methods_directory/pseudopotential/precision.json b/schema/methods_directory/pseudopotential/precision.json index 7a302839c..e797a340b 100644 --- a/schema/methods_directory/pseudopotential/precision.json +++ b/schema/methods_directory/pseudopotential/precision.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/pseudopotential/precision", + "$id": "methods-directory/pseudopotential/precision", "$schema": "http://json-schema.org/draft-04/schema#", "title": "precision schema for pseudopotential dft", "properties": { diff --git a/schema/methods_directory/regression.json b/schema/methods_directory/regression.json index 478239020..e6929dcfd 100644 --- a/schema/methods_directory/regression.json +++ b/schema/methods_directory/regression.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/regression", + "$id": "methods-directory/regression", "$schema": "http://json-schema.org/draft-04/schema#", "title": "linear methods schema", "allOf": [ diff --git a/schema/methods_directory/regression/data.json b/schema/methods_directory/regression/data.json index 198e9b87a..c7ca70cee 100644 --- a/schema/methods_directory/regression/data.json +++ b/schema/methods_directory/regression/data.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/regression/data", + "$id": "methods-directory/regression/data", "$schema": "http://json-schema.org/draft-04/schema#", "title": "regression data", "oneOf": [ diff --git a/schema/methods_directory/regression/data_per_feature.json b/schema/methods_directory/regression/data_per_feature.json index 0329fe54b..b0c2d2772 100644 --- a/schema/methods_directory/regression/data_per_feature.json +++ b/schema/methods_directory/regression/data_per_feature.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/regression/data-per-feature", + "$id": "methods-directory/regression/data-per-feature", "$schema": "http://json-schema.org/draft-04/schema#", "title": "feature parameters schema", "properties": { diff --git a/schema/methods_directory/regression/dataset.json b/schema/methods_directory/regression/dataset.json index b57257285..a2e131336 100644 --- a/schema/methods_directory/regression/dataset.json +++ b/schema/methods_directory/regression/dataset.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/regression/dataset", + "$id": "methods-directory/regression/dataset", "$schema": "http://json-schema.org/draft-04/schema#", "description": "dataset for ml", "type": "object", diff --git a/schema/methods_directory/regression/kernel_ridge/data_per_property.json b/schema/methods_directory/regression/kernel_ridge/data_per_property.json index cdbb8f540..942f98b3a 100644 --- a/schema/methods_directory/regression/kernel_ridge/data_per_property.json +++ b/schema/methods_directory/regression/kernel_ridge/data_per_property.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/regression/kernel-ridge/data-per-property", + "$id": "methods-directory/regression/kernel-ridge/data-per-property", "$schema": "http://json-schema.org/draft-04/schema#", "title": "kernel-ridge regression parameters schema", "properties": { diff --git a/schema/methods_directory/regression/linear/data_per_property.json b/schema/methods_directory/regression/linear/data_per_property.json index 632805b34..2aa56f4d3 100644 --- a/schema/methods_directory/regression/linear/data_per_property.json +++ b/schema/methods_directory/regression/linear/data_per_property.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/regression/linear/data-per-property", + "$id": "methods-directory/regression/linear/data-per-property", "$schema": "http://json-schema.org/draft-04/schema#", "title": "linear regression parameters schema", "properties": { diff --git a/schema/methods_directory/regression/precision.json b/schema/methods_directory/regression/precision.json index 1542e859e..b64c4d101 100644 --- a/schema/methods_directory/regression/precision.json +++ b/schema/methods_directory/regression/precision.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/regression/precision", + "$id": "methods-directory/regression/precision", "$schema": "http://json-schema.org/draft-04/schema#", "title": "regression precision", "oneOf": [ diff --git a/schema/methods_directory/regression/precision_per_property.json b/schema/methods_directory/regression/precision_per_property.json index 95b7a3e0e..ba779fdd3 100644 --- a/schema/methods_directory/regression/precision_per_property.json +++ b/schema/methods_directory/regression/precision_per_property.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/regression/precision-per-property", + "$id": "methods-directory/regression/precision-per-property", "$schema": "http://json-schema.org/draft-04/schema#", "title": "precision schema for regression", "properties": { diff --git a/schema/methods_directory/unknown.json b/schema/methods_directory/unknown.json index 7ae7b9c2f..ac0129b89 100644 --- a/schema/methods_directory/unknown.json +++ b/schema/methods_directory/unknown.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/unknown", + "$id": "methods-directory/unknown", "$schema": "http://json-schema.org/draft-04/schema#", "title": "unknown methods schema", "allOf": [ diff --git a/schema/model.json b/schema/model.json index 82d15efac..61fa79988 100644 --- a/schema/model.json +++ b/schema/model.json @@ -1,5 +1,5 @@ { - "schemaId": "model", + "$id": "model", "$schema": "http://json-schema.org/draft-04/schema#", "title": "model schema (base)", "properties": { diff --git a/schema/model/augmentations.json b/schema/model/augmentations.json index 18d8a3086..db40b969e 100644 --- a/schema/model/augmentations.json +++ b/schema/model/augmentations.json @@ -1,5 +1,5 @@ { - "schemaId": "model/augmentations", + "$id": "model/augmentations", "$schema": "http://json-schema.org/draft-04/schema#", "title": "model augmentation schema", "description": "Descriptive properties of a model, that do not change the underlying physical principles of the model. Example: localization for local-orbital DFT.", diff --git a/schema/model/modifiers.json b/schema/model/modifiers.json index 1c67e9712..1ee70a4ff 100644 --- a/schema/model/modifiers.json +++ b/schema/model/modifiers.json @@ -1,5 +1,5 @@ { - "schemaId": "model/modifiers", + "$id": "model/modifiers", "$schema": "http://json-schema.org/draft-04/schema#", "title": "model modifications schema", "description": "Additions to a model, that expand upon the underlying physical principle without fundamentally changing the working equations (e.g. in a linear fashion). Examples: Hubbard U, external potential, explicit correlation", diff --git a/schema/model/tags.json b/schema/model/tags.json index 646e8aee9..4f4daaf6d 100644 --- a/schema/model/tags.json +++ b/schema/model/tags.json @@ -1,5 +1,5 @@ { - "schemaId": "model/tags", + "$id": "model/tags", "$schema": "http://json-schema.org/draft-04/schema#", "title": "model tags schema", "description": "Descriptive (searchable) attributes of model, generic. Example: user-adjustable.", diff --git a/schema/models_directory/definitions.json b/schema/models_directory/definitions.json index db6e69253..621869423 100644 --- a/schema/models_directory/definitions.json +++ b/schema/models_directory/definitions.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/definitions", + "$id": "models-directory/definitions", "description": "Universal attributes applicable to most models", "tags": { "enum": [ diff --git a/schema/models_directory/pb.json b/schema/models_directory/pb.json index 9259c0635..0232b4b69 100644 --- a/schema/models_directory/pb.json +++ b/schema/models_directory/pb.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb", + "$id": "models-directory/pb", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/pb/qm.json b/schema/models_directory/pb/qm.json index bd11ecce5..390cfcc62 100644 --- a/schema/models_directory/pb/qm.json +++ b/schema/models_directory/pb/qm.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm", + "$id": "models-directory/pb/qm", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/pb/qm/abin.json b/schema/models_directory/pb/qm/abin.json index 62ffd5c6f..364e7eaf2 100644 --- a/schema/models_directory/pb/qm/abin.json +++ b/schema/models_directory/pb/qm/abin.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/abin", + "$id": "models-directory/pb/qm/abin", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/pb/qm/abin/configuration_interaction.json b/schema/models_directory/pb/qm/abin/configuration_interaction.json index 7ebf15803..6ac7be2a5 100644 --- a/schema/models_directory/pb/qm/abin/configuration_interaction.json +++ b/schema/models_directory/pb/qm/abin/configuration_interaction.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/abin/configuration-interaction", + "$id": "models-directory/pb/qm/abin/configuration-interaction", "$schema": "http://json-schema.org/draft-04/schema#", "title": "configuration interaction schema", "description": "configuration interaction wavefunction model", diff --git a/schema/models_directory/pb/qm/abin/configuration_interaction/augmentations.json b/schema/models_directory/pb/qm/abin/configuration_interaction/augmentations.json index 2524bb82b..2eb525e38 100644 --- a/schema/models_directory/pb/qm/abin/configuration_interaction/augmentations.json +++ b/schema/models_directory/pb/qm/abin/configuration_interaction/augmentations.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/abin/configuration-interaction/augmentations", + "$id": "models-directory/pb/qm/abin/configuration-interaction/augmentations", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/pb/qm/abin/configuration_interaction/definitions.json b/schema/models_directory/pb/qm/abin/configuration_interaction/definitions.json index ab753cb8d..231cef221 100644 --- a/schema/models_directory/pb/qm/abin/configuration_interaction/definitions.json +++ b/schema/models_directory/pb/qm/abin/configuration_interaction/definitions.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/abin/configuration-interaction/definitions", + "$id": "models-directory/pb/qm/abin/configuration-interaction/definitions", "tags": { "enum": [ "excited-states" diff --git a/schema/models_directory/pb/qm/abin/configuration_interaction/modifiers.json b/schema/models_directory/pb/qm/abin/configuration_interaction/modifiers.json index 5572838fe..99f92956b 100644 --- a/schema/models_directory/pb/qm/abin/configuration_interaction/modifiers.json +++ b/schema/models_directory/pb/qm/abin/configuration_interaction/modifiers.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/abin/configuration-interaction/modifiers", + "$id": "models-directory/pb/qm/abin/configuration-interaction/modifiers", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/pb/qm/abin/configuration_interaction/tags.json b/schema/models_directory/pb/qm/abin/configuration_interaction/tags.json index 893838baf..6ede2e96c 100644 --- a/schema/models_directory/pb/qm/abin/configuration_interaction/tags.json +++ b/schema/models_directory/pb/qm/abin/configuration_interaction/tags.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/abin/configuration-interaction/tags", + "$id": "models-directory/pb/qm/abin/configuration-interaction/tags", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/pb/qm/abin/definitions.json b/schema/models_directory/pb/qm/abin/definitions.json index 0e0a95882..301268597 100644 --- a/schema/models_directory/pb/qm/abin/definitions.json +++ b/schema/models_directory/pb/qm/abin/definitions.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/abin/definitions", + "$id": "models-directory/pb/qm/abin/definitions", "tags": {}, "augmentations": {}, "modifiers": { diff --git a/schema/models_directory/pb/qm/abin/modifiers.json b/schema/models_directory/pb/qm/abin/modifiers.json index a27f8db05..b3d21a6f3 100644 --- a/schema/models_directory/pb/qm/abin/modifiers.json +++ b/schema/models_directory/pb/qm/abin/modifiers.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/abin/modifiers", + "$id": "models-directory/pb/qm/abin/modifiers", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/pb/qm/definitions.json b/schema/models_directory/pb/qm/definitions.json index 75506b00b..d72a32d05 100644 --- a/schema/models_directory/pb/qm/definitions.json +++ b/schema/models_directory/pb/qm/definitions.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/definitions", + "$id": "models-directory/pb/qm/definitions", "scaling": { "1": { "enum": 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b/schema/models_directory/pb/qm/dft/dispersion_models_directory/dft_d.json index 80f11d73c..12c1e4e5f 100644 --- a/schema/models_directory/pb/qm/dft/dispersion_models_directory/dft_d.json +++ b/schema/models_directory/pb/qm/dft/dispersion_models_directory/dft_d.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/dispersion-models-directory/dft-d", + "$id": "models-directory/pb/qm/dft/dispersion-models-directory/dft-d", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Empirical DFT-D dispersion model", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/dispersion_models_directory/exchange_dipole.json b/schema/models_directory/pb/qm/dft/dispersion_models_directory/exchange_dipole.json index 6d18ea0fb..8b3b0b96e 100644 --- a/schema/models_directory/pb/qm/dft/dispersion_models_directory/exchange_dipole.json +++ b/schema/models_directory/pb/qm/dft/dispersion_models_directory/exchange_dipole.json @@ -1,5 +1,5 @@ { - "schemaId": 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"schemaId": "models-directory/pb/qm/dft/dispersion-models-directory/generalized/post-empirical", + "$id": "models-directory/pb/qm/dft/dispersion-models-directory/generalized/post-empirical", "$schema": "http://json-schema.org/draft-04/schema#", "title": "empirical dispersion model applied post-SCF", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/dispersion_models_directory/many_body_dispersion.json b/schema/models_directory/pb/qm/dft/dispersion_models_directory/many_body_dispersion.json index 378cc5747..78febab13 100644 --- a/schema/models_directory/pb/qm/dft/dispersion_models_directory/many_body_dispersion.json +++ b/schema/models_directory/pb/qm/dft/dispersion_models_directory/many_body_dispersion.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/dispersion-models-directory/many-body-dispersion", + "$id": "models-directory/pb/qm/dft/dispersion-models-directory/many-body-dispersion", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Many-Body Dispersion Schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/dispersion_models_directory/non_local_correlation.json b/schema/models_directory/pb/qm/dft/dispersion_models_directory/non_local_correlation.json index 902c46695..f38905370 100644 --- a/schema/models_directory/pb/qm/dft/dispersion_models_directory/non_local_correlation.json +++ b/schema/models_directory/pb/qm/dft/dispersion_models_directory/non_local_correlation.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/dispersion-models-directory/non-local-correlation", + "$id": "models-directory/pb/qm/dft/dispersion-models-directory/non-local-correlation", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Non-local correlation density functional", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/dispersion_models_directory/tkatchenko_scheffler.json b/schema/models_directory/pb/qm/dft/dispersion_models_directory/tkatchenko_scheffler.json index 35ba962ac..4e64621dc 100644 --- a/schema/models_directory/pb/qm/dft/dispersion_models_directory/tkatchenko_scheffler.json +++ b/schema/models_directory/pb/qm/dft/dispersion_models_directory/tkatchenko_scheffler.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/dispersion-models-directory/tkatchenko-scheffler", + "$id": "models-directory/pb/qm/dft/dispersion-models-directory/tkatchenko-scheffler", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Tkatchenko-Scheffler van der Waals approach", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/functional.json b/schema/models_directory/pb/qm/dft/functional.json index d4b9aee03..ce4666053 100644 --- a/schema/models_directory/pb/qm/dft/functional.json +++ b/schema/models_directory/pb/qm/dft/functional.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/functional", + "$id": "models-directory/pb/qm/dft/functional", "$schema": "http://json-schema.org/draft-04/schema#", "title": "exchange-correlation functional base schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/functional/component.json b/schema/models_directory/pb/qm/dft/functional/component.json index 53a6aada2..4b4763f52 100644 --- a/schema/models_directory/pb/qm/dft/functional/component.json +++ b/schema/models_directory/pb/qm/dft/functional/component.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/functional/component", + "$id": "models-directory/pb/qm/dft/functional/component", "$schema": "http://json-schema.org/draft-04/schema#", "title": "functional component schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/functional/components_directory/dispersion_correction.json b/schema/models_directory/pb/qm/dft/functional/components_directory/dispersion_correction.json index dc020e80d..9609a741f 100644 --- a/schema/models_directory/pb/qm/dft/functional/components_directory/dispersion_correction.json +++ b/schema/models_directory/pb/qm/dft/functional/components_directory/dispersion_correction.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/functional/components-directory/dispersion-correction", + "$id": "models-directory/pb/qm/dft/functional/components-directory/dispersion-correction", "$schema": "http://json-schema.org/draft-04/schema#", "title": "dispersion correction schema (may be deprecated in favor of generalized dispersion model)", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/functional/components_directory/exact_exchange.json b/schema/models_directory/pb/qm/dft/functional/components_directory/exact_exchange.json index 6b688140d..71855c7c7 100644 --- a/schema/models_directory/pb/qm/dft/functional/components_directory/exact_exchange.json +++ b/schema/models_directory/pb/qm/dft/functional/components_directory/exact_exchange.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/functional/components-directory/exact-exchange", + "$id": "models-directory/pb/qm/dft/functional/components-directory/exact-exchange", "$schema": "http://json-schema.org/draft-04/schema#", "title": "exact exchange component schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/functional/components_directory/local_functional.json b/schema/models_directory/pb/qm/dft/functional/components_directory/local_functional.json index 9489f365f..34b189b2b 100644 --- a/schema/models_directory/pb/qm/dft/functional/components_directory/local_functional.json +++ b/schema/models_directory/pb/qm/dft/functional/components_directory/local_functional.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/functional/components-directory/local-functional", + "$id": "models-directory/pb/qm/dft/functional/components-directory/local-functional", "$schema": "http://json-schema.org/draft-04/schema#", "title": "LocalFunctional", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/functional/components_directory/local_functional_gga.json b/schema/models_directory/pb/qm/dft/functional/components_directory/local_functional_gga.json index 7ca1f9f8e..a82cf6044 100644 --- a/schema/models_directory/pb/qm/dft/functional/components_directory/local_functional_gga.json +++ b/schema/models_directory/pb/qm/dft/functional/components_directory/local_functional_gga.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/functional/components-directory/local-functional-gga", + "$id": "models-directory/pb/qm/dft/functional/components-directory/local-functional-gga", "$schema": "http://json-schema.org/draft-04/schema#", "title": "LocalFunctionalGga", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/functional/components_directory/local_functional_lda.json b/schema/models_directory/pb/qm/dft/functional/components_directory/local_functional_lda.json index cd43cdd9d..ffe3f59a3 100644 --- a/schema/models_directory/pb/qm/dft/functional/components_directory/local_functional_lda.json +++ b/schema/models_directory/pb/qm/dft/functional/components_directory/local_functional_lda.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/functional/components-directory/local-functional-lda", + "$id": "models-directory/pb/qm/dft/functional/components-directory/local-functional-lda", "$schema": "http://json-schema.org/draft-04/schema#", "title": "local functional lda component schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/functional/components_directory/local_functional_mgga.json b/schema/models_directory/pb/qm/dft/functional/components_directory/local_functional_mgga.json index 999f884ae..ec7ce8f77 100644 --- a/schema/models_directory/pb/qm/dft/functional/components_directory/local_functional_mgga.json +++ b/schema/models_directory/pb/qm/dft/functional/components_directory/local_functional_mgga.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/functional/components-directory/local-functional-mgga", + "$id": "models-directory/pb/qm/dft/functional/components-directory/local-functional-mgga", "$schema": "http://json-schema.org/draft-04/schema#", "title": "local functional mgga component schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/functional/components_directory/mp2_correlation.json b/schema/models_directory/pb/qm/dft/functional/components_directory/mp2_correlation.json index 50cdd7a99..8d9d260c6 100644 --- a/schema/models_directory/pb/qm/dft/functional/components_directory/mp2_correlation.json +++ b/schema/models_directory/pb/qm/dft/functional/components_directory/mp2_correlation.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/functional/components-directory/mp2-correlation", + "$id": "models-directory/pb/qm/dft/functional/components-directory/mp2-correlation", "$schema": "http://json-schema.org/draft-04/schema#", "title": "second order Moller-Plesset (MP2) correlation correction schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/functional/components_directory/range_separated_exchange.json b/schema/models_directory/pb/qm/dft/functional/components_directory/range_separated_exchange.json index a77228e11..f9bf35efd 100644 --- a/schema/models_directory/pb/qm/dft/functional/components_directory/range_separated_exchange.json +++ b/schema/models_directory/pb/qm/dft/functional/components_directory/range_separated_exchange.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/functional/components-directory/range-separated-exchange", + "$id": "models-directory/pb/qm/dft/functional/components-directory/range-separated-exchange", "$schema": "http://json-schema.org/draft-04/schema#", "title": "range-separated exchange schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/functional/definitions.json b/schema/models_directory/pb/qm/dft/functional/definitions.json index 64ee382fa..8cb1be8b7 100644 --- a/schema/models_directory/pb/qm/dft/functional/definitions.json +++ b/schema/models_directory/pb/qm/dft/functional/definitions.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/functional/definitions", + "$id": "models-directory/pb/qm/dft/functional/definitions", "comment": "TODO: replace by XC functional look-up table", "description": "Names of final functional objects, i.e. the ones used in calculations", "lda": { diff --git a/schema/models_directory/pb/qm/dft/functional/local_functional_components.json b/schema/models_directory/pb/qm/dft/functional/local_functional_components.json index 607da98c8..eddc4180d 100644 --- a/schema/models_directory/pb/qm/dft/functional/local_functional_components.json +++ b/schema/models_directory/pb/qm/dft/functional/local_functional_components.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/functional/local-functional-components", + "$id": "models-directory/pb/qm/dft/functional/local-functional-components", "$schema": "http://json-schema.org/draft-04/schema#", "anyOf": [ { diff --git a/schema/models_directory/pb/qm/dft/ksdft.json b/schema/models_directory/pb/qm/dft/ksdft.json index 11e03a176..3b90a9691 100644 --- a/schema/models_directory/pb/qm/dft/ksdft.json +++ b/schema/models_directory/pb/qm/dft/ksdft.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft", + "$id": "models-directory/pb/qm/dft/ksdft", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Kohn-Sham density function theory schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/ksdft/augmentations.json b/schema/models_directory/pb/qm/dft/ksdft/augmentations.json index 3b082e8ae..9e324b08d 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/augmentations.json +++ b/schema/models_directory/pb/qm/dft/ksdft/augmentations.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/augmentations", + "$id": "models-directory/pb/qm/dft/ksdft/augmentations", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/pb/qm/dft/ksdft/definitions.json b/schema/models_directory/pb/qm/dft/ksdft/definitions.json index 0bc0d153d..421075405 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/definitions.json +++ b/schema/models_directory/pb/qm/dft/ksdft/definitions.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/definitions", + "$id": "models-directory/pb/qm/dft/ksdft/definitions", "tags": {}, "augmentations": {}, "modifiers": {} diff --git a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid.json b/schema/models_directory/pb/qm/dft/ksdft/double_hybrid.json index 5c25bb952..91ffd654f 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid.json +++ b/schema/models_directory/pb/qm/dft/ksdft/double_hybrid.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/double-hybrid", + "$id": "models-directory/pb/qm/dft/ksdft/double-hybrid", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Double hybrid functional model schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/augmentations.json b/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/augmentations.json index 4c46a4245..bafbe18ab 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/augmentations.json +++ b/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/augmentations.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/double-hybrid/augmentations", + "$id": "models-directory/pb/qm/dft/ksdft/double-hybrid/augmentations", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/definitions.json b/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/definitions.json index cb91241d5..510c27cd2 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/definitions.json +++ b/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/definitions.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/double-hybrid/definitions", + "$id": "models-directory/pb/qm/dft/ksdft/double-hybrid/definitions", "tags": {}, "augmentations": {}, "modifiers": {} diff --git a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/functional.json b/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/functional.json index 2065b20d3..cf1287316 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/functional.json +++ b/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/functional.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/double-hybrid/functional", + "$id": "models-directory/pb/qm/dft/ksdft/double-hybrid/functional", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Double hybrid functional schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/modifiers.json b/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/modifiers.json index 7b1b4079f..f74d0055c 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/modifiers.json +++ b/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/modifiers.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/double-hybrid/modifiers", + "$id": "models-directory/pb/qm/dft/ksdft/double-hybrid/modifiers", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/range_separated_functional.json b/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/range_separated_functional.json index cb42770ce..7ae32b68f 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/range_separated_functional.json +++ b/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/range_separated_functional.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/double-hybrid/range-separated-functional", + "$id": "models-directory/pb/qm/dft/ksdft/double-hybrid/range-separated-functional", "$schema": "http://json-schema.org/draft-04/schema#", "title": "range-separated double hybrid exchange-correlation functional base schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/tags.json b/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/tags.json index 8f8b39258..973f551f9 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/tags.json +++ b/schema/models_directory/pb/qm/dft/ksdft/double_hybrid/tags.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/double-hybrid/tags", + "$id": "models-directory/pb/qm/dft/ksdft/double-hybrid/tags", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/pb/qm/dft/ksdft/gga.json b/schema/models_directory/pb/qm/dft/ksdft/gga.json index b50e48769..5e42ddf64 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/gga.json +++ b/schema/models_directory/pb/qm/dft/ksdft/gga.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/gga", + "$id": "models-directory/pb/qm/dft/ksdft/gga", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Generalized Gradient Approximation model schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/ksdft/gga/augmentations.json b/schema/models_directory/pb/qm/dft/ksdft/gga/augmentations.json index 4e0495c37..dcfdf783c 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/gga/augmentations.json +++ b/schema/models_directory/pb/qm/dft/ksdft/gga/augmentations.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/gga/augmentations", + "$id": "models-directory/pb/qm/dft/ksdft/gga/augmentations", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/pb/qm/dft/ksdft/gga/definitions.json b/schema/models_directory/pb/qm/dft/ksdft/gga/definitions.json index 41cbc421c..25829e1ed 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/gga/definitions.json +++ b/schema/models_directory/pb/qm/dft/ksdft/gga/definitions.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/gga/definitions", + "$id": "models-directory/pb/qm/dft/ksdft/gga/definitions", "tags": {}, "augmentations": {}, "modifiers": {} diff --git a/schema/models_directory/pb/qm/dft/ksdft/gga/functional.json b/schema/models_directory/pb/qm/dft/ksdft/gga/functional.json index 5ca694c38..b95156f93 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/gga/functional.json +++ b/schema/models_directory/pb/qm/dft/ksdft/gga/functional.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/gga/functional", + "$id": "models-directory/pb/qm/dft/ksdft/gga/functional", "$schema": "http://json-schema.org/draft-04/schema#", "title": "GGA functional key schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/ksdft/gga/modifiers.json b/schema/models_directory/pb/qm/dft/ksdft/gga/modifiers.json index dd046ddf9..768dd7733 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/gga/modifiers.json +++ b/schema/models_directory/pb/qm/dft/ksdft/gga/modifiers.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/gga/modifiers", + "$id": "models-directory/pb/qm/dft/ksdft/gga/modifiers", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/pb/qm/dft/ksdft/gga/tags.json b/schema/models_directory/pb/qm/dft/ksdft/gga/tags.json index 9d8065676..40a794b4d 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/gga/tags.json +++ b/schema/models_directory/pb/qm/dft/ksdft/gga/tags.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/gga/tags", + "$id": "models-directory/pb/qm/dft/ksdft/gga/tags", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/pb/qm/dft/ksdft/hybrid.json b/schema/models_directory/pb/qm/dft/ksdft/hybrid.json index 920c1ed3b..5d32c7aaa 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/hybrid.json +++ b/schema/models_directory/pb/qm/dft/ksdft/hybrid.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/hybrid", + "$id": "models-directory/pb/qm/dft/ksdft/hybrid", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Hybrid functional model schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/ksdft/hybrid/augmentations.json b/schema/models_directory/pb/qm/dft/ksdft/hybrid/augmentations.json index cabe7d3c3..7d661a928 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/hybrid/augmentations.json +++ b/schema/models_directory/pb/qm/dft/ksdft/hybrid/augmentations.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/hybrid/augmentations", + "$id": "models-directory/pb/qm/dft/ksdft/hybrid/augmentations", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/pb/qm/dft/ksdft/hybrid/definitions.json b/schema/models_directory/pb/qm/dft/ksdft/hybrid/definitions.json index 133a89d87..2e2b564a6 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/hybrid/definitions.json +++ b/schema/models_directory/pb/qm/dft/ksdft/hybrid/definitions.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/hybrid/definitions", + "$id": "models-directory/pb/qm/dft/ksdft/hybrid/definitions", "tags": {}, "augmentations": {}, "modifiers": {} diff --git a/schema/models_directory/pb/qm/dft/ksdft/hybrid/functional.json b/schema/models_directory/pb/qm/dft/ksdft/hybrid/functional.json index b5bbd05c5..04dc2de95 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/hybrid/functional.json +++ b/schema/models_directory/pb/qm/dft/ksdft/hybrid/functional.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/hybrid/functional", + "$id": "models-directory/pb/qm/dft/ksdft/hybrid/functional", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Hybrid functional schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/ksdft/hybrid/modifiers.json b/schema/models_directory/pb/qm/dft/ksdft/hybrid/modifiers.json index a463aa69a..cd6096585 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/hybrid/modifiers.json +++ b/schema/models_directory/pb/qm/dft/ksdft/hybrid/modifiers.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/hybrid/modifiers", + "$id": "models-directory/pb/qm/dft/ksdft/hybrid/modifiers", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/pb/qm/dft/ksdft/hybrid/range_separated_functional.json b/schema/models_directory/pb/qm/dft/ksdft/hybrid/range_separated_functional.json index e1bc0f26a..fd7822103 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/hybrid/range_separated_functional.json +++ b/schema/models_directory/pb/qm/dft/ksdft/hybrid/range_separated_functional.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/hybrid/range-separated-functional", + "$id": "models-directory/pb/qm/dft/ksdft/hybrid/range-separated-functional", "$schema": "http://json-schema.org/draft-04/schema#", "title": "range-separated hybrid exchange-correlation functional base schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/ksdft/hybrid/tags.json b/schema/models_directory/pb/qm/dft/ksdft/hybrid/tags.json index 012270dad..846bdfc85 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/hybrid/tags.json +++ b/schema/models_directory/pb/qm/dft/ksdft/hybrid/tags.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/hybrid/tags", + "$id": "models-directory/pb/qm/dft/ksdft/hybrid/tags", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/pb/qm/dft/ksdft/lda.json b/schema/models_directory/pb/qm/dft/ksdft/lda.json index bfb595a0a..649d3b473 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/lda.json +++ b/schema/models_directory/pb/qm/dft/ksdft/lda.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/lda", + "$id": "models-directory/pb/qm/dft/ksdft/lda", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Local Density Approximation model schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/ksdft/lda/augmentations.json b/schema/models_directory/pb/qm/dft/ksdft/lda/augmentations.json index 9871a8819..2a04b5238 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/lda/augmentations.json +++ b/schema/models_directory/pb/qm/dft/ksdft/lda/augmentations.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/lda/augmentations", + "$id": "models-directory/pb/qm/dft/ksdft/lda/augmentations", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/pb/qm/dft/ksdft/lda/definitions.json b/schema/models_directory/pb/qm/dft/ksdft/lda/definitions.json index 6583aad79..d4729f04a 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/lda/definitions.json +++ b/schema/models_directory/pb/qm/dft/ksdft/lda/definitions.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/lda/definitions", + "$id": "models-directory/pb/qm/dft/ksdft/lda/definitions", "tags": {}, "augmentations": {}, "modifiers": {} diff --git a/schema/models_directory/pb/qm/dft/ksdft/lda/functional.json b/schema/models_directory/pb/qm/dft/ksdft/lda/functional.json index 84b2c805c..866b10889 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/lda/functional.json +++ b/schema/models_directory/pb/qm/dft/ksdft/lda/functional.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/lda/functional", + "$id": "models-directory/pb/qm/dft/ksdft/lda/functional", "$schema": "http://json-schema.org/draft-04/schema#", "title": "LDA functional schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/ksdft/lda/modifiers.json b/schema/models_directory/pb/qm/dft/ksdft/lda/modifiers.json index 83a1296e9..40d02088d 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/lda/modifiers.json +++ b/schema/models_directory/pb/qm/dft/ksdft/lda/modifiers.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/lda/modifiers", + "$id": "models-directory/pb/qm/dft/ksdft/lda/modifiers", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/pb/qm/dft/ksdft/lda/tags.json b/schema/models_directory/pb/qm/dft/ksdft/lda/tags.json index ff9a4e73d..026fe2f2f 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/lda/tags.json +++ b/schema/models_directory/pb/qm/dft/ksdft/lda/tags.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/lda/tags", + "$id": "models-directory/pb/qm/dft/ksdft/lda/tags", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/pb/qm/dft/ksdft/mgga.json b/schema/models_directory/pb/qm/dft/ksdft/mgga.json index 2c7f4f5b1..8b892b2ae 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/mgga.json +++ b/schema/models_directory/pb/qm/dft/ksdft/mgga.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/mgga", + "$id": "models-directory/pb/qm/dft/ksdft/mgga", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Meta Generalized Gradient Approximation model schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/ksdft/mgga/augmentations.json b/schema/models_directory/pb/qm/dft/ksdft/mgga/augmentations.json index 3b7984595..8efb196f7 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/mgga/augmentations.json +++ b/schema/models_directory/pb/qm/dft/ksdft/mgga/augmentations.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/mgga/augmentations", + "$id": "models-directory/pb/qm/dft/ksdft/mgga/augmentations", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/pb/qm/dft/ksdft/mgga/definitions.json b/schema/models_directory/pb/qm/dft/ksdft/mgga/definitions.json index ca4bd23be..8de314bc3 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/mgga/definitions.json +++ b/schema/models_directory/pb/qm/dft/ksdft/mgga/definitions.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/mgga/definitions", + "$id": "models-directory/pb/qm/dft/ksdft/mgga/definitions", "tags": {}, "augmentations": {}, "modifiers": {} diff --git a/schema/models_directory/pb/qm/dft/ksdft/mgga/functional.json b/schema/models_directory/pb/qm/dft/ksdft/mgga/functional.json index 608e80615..543a5a690 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/mgga/functional.json +++ b/schema/models_directory/pb/qm/dft/ksdft/mgga/functional.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/mgga/functional", + "$id": "models-directory/pb/qm/dft/ksdft/mgga/functional", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Meta-GGA functional key schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/dft/ksdft/mgga/modifiers.json b/schema/models_directory/pb/qm/dft/ksdft/mgga/modifiers.json index 07f19499c..6b4c2533f 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/mgga/modifiers.json +++ b/schema/models_directory/pb/qm/dft/ksdft/mgga/modifiers.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/mgga/modifiers", + "$id": "models-directory/pb/qm/dft/ksdft/mgga/modifiers", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/pb/qm/dft/ksdft/mgga/tags.json b/schema/models_directory/pb/qm/dft/ksdft/mgga/tags.json index 38fc69ab6..147ed4ca7 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/mgga/tags.json +++ b/schema/models_directory/pb/qm/dft/ksdft/mgga/tags.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/mgga/tags", + "$id": "models-directory/pb/qm/dft/ksdft/mgga/tags", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/pb/qm/dft/ksdft/modifiers.json b/schema/models_directory/pb/qm/dft/ksdft/modifiers.json index cca9f66fc..22f7f113a 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/modifiers.json +++ b/schema/models_directory/pb/qm/dft/ksdft/modifiers.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/modifiers", + "$id": "models-directory/pb/qm/dft/ksdft/modifiers", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/pb/qm/dft/ksdft/tags.json b/schema/models_directory/pb/qm/dft/ksdft/tags.json index ef2bee6ee..aff80eddf 100644 --- a/schema/models_directory/pb/qm/dft/ksdft/tags.json +++ b/schema/models_directory/pb/qm/dft/ksdft/tags.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/dft/ksdft/tags", + "$id": "models-directory/pb/qm/dft/ksdft/tags", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/pb/qm/semp.json b/schema/models_directory/pb/qm/semp.json index 7dd68ca69..87eab1386 100644 --- a/schema/models_directory/pb/qm/semp.json +++ b/schema/models_directory/pb/qm/semp.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/semp", + "$id": "models-directory/pb/qm/semp", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Semi-empirical model schema", "allOf": [ diff --git a/schema/models_directory/pb/qm/semp/augmentations.json b/schema/models_directory/pb/qm/semp/augmentations.json index 91c4491e8..9f39f1f94 100644 --- a/schema/models_directory/pb/qm/semp/augmentations.json +++ b/schema/models_directory/pb/qm/semp/augmentations.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/semp/augmentations", + "$id": "models-directory/pb/qm/semp/augmentations", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/pb/qm/semp/definitions.json b/schema/models_directory/pb/qm/semp/definitions.json index b77774af6..726fd2cad 100644 --- a/schema/models_directory/pb/qm/semp/definitions.json +++ b/schema/models_directory/pb/qm/semp/definitions.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/semp/definitions", + "$id": "models-directory/pb/qm/semp/definitions", "tags": {}, "augmentations": {}, "modifiers": {} diff --git a/schema/models_directory/pb/qm/semp/modifiers.json b/schema/models_directory/pb/qm/semp/modifiers.json index cd5190af0..05c51f688 100644 --- a/schema/models_directory/pb/qm/semp/modifiers.json +++ b/schema/models_directory/pb/qm/semp/modifiers.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/semp/modifiers", + "$id": "models-directory/pb/qm/semp/modifiers", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/pb/qm/semp/tags.json b/schema/models_directory/pb/qm/semp/tags.json index 2e9608802..c29a24005 100644 --- a/schema/models_directory/pb/qm/semp/tags.json +++ b/schema/models_directory/pb/qm/semp/tags.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/semp/tags", + "$id": "models-directory/pb/qm/semp/tags", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/pb/qm/tags.json b/schema/models_directory/pb/qm/tags.json index cd9561f4f..2b2c8c3ee 100644 --- a/schema/models_directory/pb/qm/tags.json +++ b/schema/models_directory/pb/qm/tags.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/pb/qm/tags", + "$id": "models-directory/pb/qm/tags", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/st.json b/schema/models_directory/st.json index f7e75f5b9..9ac52c7ee 100644 --- a/schema/models_directory/st.json +++ b/schema/models_directory/st.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/st", + "$id": "models-directory/st", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/st/det.json b/schema/models_directory/st/det.json index 812508180..429dba8b7 100644 --- a/schema/models_directory/st/det.json +++ b/schema/models_directory/st/det.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/st/det", + "$id": "models-directory/st/det", "$schema": "http://json-schema.org/draft-04/schema#", "allOf": [ { diff --git a/schema/models_directory/st/det/ml.json b/schema/models_directory/st/det/ml.json index 137a9bef3..fb4305c65 100644 --- a/schema/models_directory/st/det/ml.json +++ b/schema/models_directory/st/det/ml.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/st/det/ml", + "$id": "models-directory/st/det/ml", "$schema": "http://json-schema.org/draft-04/schema#", "title": "machine learning model schema", "description": "machine learning model type/subtype schema", diff --git a/schema/models_directory/unknown.json b/schema/models_directory/unknown.json index 01b3abd50..f15e22792 100644 --- a/schema/models_directory/unknown.json +++ b/schema/models_directory/unknown.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/unknown", + "$id": "models-directory/unknown", "$schema": "http://json-schema.org/draft-04/schema#", "title": "unknown model schema", "description": "schema for cases when model is unknown", diff --git a/schema/new_model.json b/schema/new_model.json index a332cc667..ce2a0177f 100644 --- a/schema/new_model.json +++ b/schema/new_model.json @@ -1,5 +1,5 @@ { - "schemaId": "new-model", + "$id": "new-model", "$schema": "http://json-schema.org/draft-04/schema#", "title": "new model schema (base)", "properties": { diff --git a/schema/project.json b/schema/project.json index 19b9bf2be..084775979 100644 --- a/schema/project.json +++ b/schema/project.json @@ -1,5 +1,5 @@ { - "schemaId": "project", + "$id": "project", "$schema": "http://json-schema.org/draft-04/schema#", "title": "project schema", "type": "object", diff --git a/schema/properties_directory/derived_properties.json b/schema/properties_directory/derived_properties.json index 0a2506232..2f93e937e 100644 --- a/schema/properties_directory/derived_properties.json +++ b/schema/properties_directory/derived_properties.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/derived-properties", + "$id": "properties-directory/derived-properties", "$schema": "http://json-schema.org/draft-04/schema#", "title": "derived properties schema", "type": "array", diff --git a/schema/properties_directory/electronic_configuration.json b/schema/properties_directory/electronic_configuration.json index 4b3f0c0a2..8d758ce1a 100644 --- a/schema/properties_directory/electronic_configuration.json +++ b/schema/properties_directory/electronic_configuration.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/electronic-configuration", + "$id": "properties-directory/electronic-configuration", "$schema": "http://json-schema.org/draft-04/schema#", "title": "electronic configuration schema", "type": "object", diff --git a/schema/properties_directory/elemental/atomic_radius.json b/schema/properties_directory/elemental/atomic_radius.json index 0e040784b..95fb33f7d 100644 --- a/schema/properties_directory/elemental/atomic_radius.json +++ b/schema/properties_directory/elemental/atomic_radius.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/elemental/atomic-radius", + "$id": "properties-directory/elemental/atomic-radius", "$schema": "http://json-schema.org/draft-04/schema#", "title": "atomic radius", "description": "atomic radius", diff --git a/schema/properties_directory/elemental/electronegativity.json b/schema/properties_directory/elemental/electronegativity.json index db7ee5dda..a3024fef1 100644 --- a/schema/properties_directory/elemental/electronegativity.json +++ b/schema/properties_directory/elemental/electronegativity.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/elemental/electronegativity", + "$id": "properties-directory/elemental/electronegativity", "$schema": "http://json-schema.org/draft-04/schema#", "title": "electronegativity", "description": "electronegativity for the element (Pauling scale)", diff --git a/schema/properties_directory/elemental/ionization_potential.json b/schema/properties_directory/elemental/ionization_potential.json index 791ca12f9..777332b55 100644 --- a/schema/properties_directory/elemental/ionization_potential.json +++ b/schema/properties_directory/elemental/ionization_potential.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/elemental/ionization-potential", + "$id": "properties-directory/elemental/ionization-potential", "$schema": "http://json-schema.org/draft-04/schema#", "title": "ionization potential", "description": "ionization potential for the element", diff --git a/schema/properties_directory/non-scalar/average_potential_profile.json b/schema/properties_directory/non-scalar/average_potential_profile.json index 51f70fd40..f9a7c2937 100644 --- a/schema/properties_directory/non-scalar/average_potential_profile.json +++ b/schema/properties_directory/non-scalar/average_potential_profile.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/non-scalar/average-potential-profile", + "$id": "properties-directory/non-scalar/average-potential-profile", "$schema": "http://json-schema.org/draft-04/schema#", "title": "average potential profile schema", "allOf": [ diff --git a/schema/properties_directory/non-scalar/band_gaps.json b/schema/properties_directory/non-scalar/band_gaps.json index 591a064dd..a66df1f09 100644 --- a/schema/properties_directory/non-scalar/band_gaps.json +++ b/schema/properties_directory/non-scalar/band_gaps.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/non-scalar/band-gaps", + "$id": "properties-directory/non-scalar/band-gaps", "$schema": "http://json-schema.org/draft-04/schema#", "title": "band gaps schema", "description": "contains band gap values", diff --git a/schema/properties_directory/non-scalar/band_structure.json b/schema/properties_directory/non-scalar/band_structure.json index d4605b1f0..c27481cd4 100644 --- a/schema/properties_directory/non-scalar/band_structure.json +++ b/schema/properties_directory/non-scalar/band_structure.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/non-scalar/band-structure", + "$id": "properties-directory/non-scalar/band-structure", "$schema": "http://json-schema.org/draft-04/schema#", "title": "band structure schema", "allOf": [ diff --git a/schema/properties_directory/non-scalar/charge_density_profile.json b/schema/properties_directory/non-scalar/charge_density_profile.json index 21195c654..d8799fcdf 100644 --- a/schema/properties_directory/non-scalar/charge_density_profile.json +++ b/schema/properties_directory/non-scalar/charge_density_profile.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/non-scalar/charge-density-profile", + "$id": "properties-directory/non-scalar/charge-density-profile", "$schema": "http://json-schema.org/draft-04/schema#", "title": "charge density profile schema", "allOf": [ diff --git a/schema/properties_directory/non-scalar/density_of_states.json b/schema/properties_directory/non-scalar/density_of_states.json index 52b7a0273..3fdd2ecfe 100644 --- a/schema/properties_directory/non-scalar/density_of_states.json +++ b/schema/properties_directory/non-scalar/density_of_states.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/non-scalar/density-of-states", + "$id": "properties-directory/non-scalar/density-of-states", "$schema": "http://json-schema.org/draft-04/schema#", "title": "density of states schema", "type": "object", diff --git a/schema/properties_directory/non-scalar/file_content.json b/schema/properties_directory/non-scalar/file_content.json index 15c1bcd92..805678a77 100644 --- a/schema/properties_directory/non-scalar/file_content.json +++ b/schema/properties_directory/non-scalar/file_content.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/non-scalar/file-content", + "$id": "properties-directory/non-scalar/file-content", "$schema": "http://json-schema.org/draft-04/schema#", "title": "file_content", "allOf": [ diff --git a/schema/properties_directory/non-scalar/phonon_dispersions.json b/schema/properties_directory/non-scalar/phonon_dispersions.json index d4e1eb808..9f64a89f6 100644 --- a/schema/properties_directory/non-scalar/phonon_dispersions.json +++ b/schema/properties_directory/non-scalar/phonon_dispersions.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/non-scalar/phonon-dispersions", + "$id": "properties-directory/non-scalar/phonon-dispersions", "$schema": "http://json-schema.org/draft-04/schema#", "title": "phonon band structure schema", "allOf": [ diff --git a/schema/properties_directory/non-scalar/phonon_dos.json b/schema/properties_directory/non-scalar/phonon_dos.json index 23d48fb8d..c3be431d6 100644 --- a/schema/properties_directory/non-scalar/phonon_dos.json +++ b/schema/properties_directory/non-scalar/phonon_dos.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/non-scalar/phonon-dos", + "$id": "properties-directory/non-scalar/phonon-dos", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Phonon density of states schema", "type": "object", diff --git a/schema/properties_directory/non-scalar/potential_profile.json b/schema/properties_directory/non-scalar/potential_profile.json index 08189167c..10132350f 100644 --- a/schema/properties_directory/non-scalar/potential_profile.json +++ b/schema/properties_directory/non-scalar/potential_profile.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/non-scalar/potential-profile", + "$id": "properties-directory/non-scalar/potential-profile", "$schema": "http://json-schema.org/draft-04/schema#", "title": "potential profile schema", "allOf": [ diff --git a/schema/properties_directory/non-scalar/reaction_energy_profile.json b/schema/properties_directory/non-scalar/reaction_energy_profile.json index 7b059ad28..b9faa65e7 100644 --- a/schema/properties_directory/non-scalar/reaction_energy_profile.json +++ b/schema/properties_directory/non-scalar/reaction_energy_profile.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/non-scalar/reaction-energy-profile", + "$id": "properties-directory/non-scalar/reaction-energy-profile", "$schema": "http://json-schema.org/draft-04/schema#", "title": "reaction energy profile schema", "allOf": [ diff --git a/schema/properties_directory/non-scalar/stress_tensor.json b/schema/properties_directory/non-scalar/stress_tensor.json index 4bbbbbc74..a6498bd13 100644 --- a/schema/properties_directory/non-scalar/stress_tensor.json +++ b/schema/properties_directory/non-scalar/stress_tensor.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/non-scalar/stress-tensor", + "$id": "properties-directory/non-scalar/stress-tensor", "$schema": "http://json-schema.org/draft-04/schema#", "title": "stress tensor schema", "properties": { diff --git a/schema/properties_directory/non-scalar/total_energy_contributions.json b/schema/properties_directory/non-scalar/total_energy_contributions.json index 411d27db7..3c8ad2afa 100644 --- a/schema/properties_directory/non-scalar/total_energy_contributions.json +++ b/schema/properties_directory/non-scalar/total_energy_contributions.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/non-scalar/total-energy-contributions", + "$id": "properties-directory/non-scalar/total-energy-contributions", "$schema": "http://json-schema.org/draft-04/schema#", "title": "total energy contributions schema", "type": "object", diff --git a/schema/properties_directory/non-scalar/vibrational_spectrum.json b/schema/properties_directory/non-scalar/vibrational_spectrum.json index 0f857cbef..6e5203311 100644 --- a/schema/properties_directory/non-scalar/vibrational_spectrum.json +++ b/schema/properties_directory/non-scalar/vibrational_spectrum.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/non-scalar/vibrational-spectrum", + "$id": "properties-directory/non-scalar/vibrational-spectrum", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Vibrational spectrum schema", "type": "object", diff --git a/schema/properties_directory/scalar/electron_affinity.json b/schema/properties_directory/scalar/electron_affinity.json index c954efaea..194a75931 100644 --- a/schema/properties_directory/scalar/electron_affinity.json +++ b/schema/properties_directory/scalar/electron_affinity.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/scalar/electron-affinity", + "$id": "properties-directory/scalar/electron-affinity", "$schema": "http://json-schema.org/draft-04/schema#", "title": "electron affinity schema", "allOf": [ diff --git a/schema/properties_directory/scalar/fermi_energy.json b/schema/properties_directory/scalar/fermi_energy.json index 532c57869..18812989e 100644 --- a/schema/properties_directory/scalar/fermi_energy.json +++ b/schema/properties_directory/scalar/fermi_energy.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/scalar/fermi-energy", + "$id": "properties-directory/scalar/fermi-energy", "$schema": "http://json-schema.org/draft-04/schema#", "title": "fermi energy schema", "allOf": [ diff --git a/schema/properties_directory/scalar/formation_energy.json b/schema/properties_directory/scalar/formation_energy.json index 3ee62aba7..0789c29b0 100644 --- a/schema/properties_directory/scalar/formation_energy.json +++ b/schema/properties_directory/scalar/formation_energy.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/scalar/formation-energy", + "$id": "properties-directory/scalar/formation-energy", "$schema": "http://json-schema.org/draft-04/schema#", "title": "formation energy schema", "allOf": [ diff --git a/schema/properties_directory/scalar/ionization_potential.json b/schema/properties_directory/scalar/ionization_potential.json index b96e5a36b..2b1d9e621 100644 --- a/schema/properties_directory/scalar/ionization_potential.json +++ b/schema/properties_directory/scalar/ionization_potential.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/scalar/ionization-potential", + "$id": "properties-directory/scalar/ionization-potential", "$schema": "http://json-schema.org/draft-04/schema#", "title": "ionization potential schema", "allOf": [ diff --git a/schema/properties_directory/scalar/pressure.json b/schema/properties_directory/scalar/pressure.json index 981a9d1c7..0a276daba 100644 --- a/schema/properties_directory/scalar/pressure.json +++ b/schema/properties_directory/scalar/pressure.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/scalar/pressure", + "$id": "properties-directory/scalar/pressure", "$schema": "http://json-schema.org/draft-04/schema#", "title": "pressure", "description": "average pressure in unit cell", diff --git a/schema/properties_directory/scalar/reaction_energy_barrier.json b/schema/properties_directory/scalar/reaction_energy_barrier.json index b444991f4..c34591eb1 100644 --- a/schema/properties_directory/scalar/reaction_energy_barrier.json +++ b/schema/properties_directory/scalar/reaction_energy_barrier.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/scalar/reaction-energy-barrier", + "$id": "properties-directory/scalar/reaction-energy-barrier", "$schema": "http://json-schema.org/draft-04/schema#", "title": "reaction energy barrier schema", "allOf": [ diff --git a/schema/properties_directory/scalar/surface_energy.json b/schema/properties_directory/scalar/surface_energy.json index 51fd6b211..b7f709381 100644 --- a/schema/properties_directory/scalar/surface_energy.json +++ b/schema/properties_directory/scalar/surface_energy.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/scalar/surface-energy", + "$id": "properties-directory/scalar/surface-energy", "$schema": "http://json-schema.org/draft-04/schema#", "title": "surface energy schema", "allOf": [ diff --git a/schema/properties_directory/scalar/total_energy.json b/schema/properties_directory/scalar/total_energy.json index cbf20a611..1a5281a02 100644 --- a/schema/properties_directory/scalar/total_energy.json +++ b/schema/properties_directory/scalar/total_energy.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/scalar/total-energy", + "$id": "properties-directory/scalar/total-energy", "$schema": "http://json-schema.org/draft-04/schema#", "title": "total energy schema", "allOf": [ diff --git a/schema/properties_directory/scalar/total_force.json b/schema/properties_directory/scalar/total_force.json index f857b9edf..a0c5af4a0 100644 --- a/schema/properties_directory/scalar/total_force.json +++ b/schema/properties_directory/scalar/total_force.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/scalar/total-force", + "$id": "properties-directory/scalar/total-force", "$schema": "http://json-schema.org/draft-04/schema#", "title": "total forces schema", "allOf": [ diff --git a/schema/properties_directory/scalar/valence_band_offset.json b/schema/properties_directory/scalar/valence_band_offset.json index e1f273647..16562caea 100644 --- a/schema/properties_directory/scalar/valence_band_offset.json +++ b/schema/properties_directory/scalar/valence_band_offset.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/scalar/valence-band-offset", + "$id": "properties-directory/scalar/valence-band-offset", "$schema": "http://json-schema.org/draft-04/schema#", "title": "valence band offset schema", "allOf": [ diff --git a/schema/properties_directory/scalar/zero_point_energy.json b/schema/properties_directory/scalar/zero_point_energy.json index af610ab82..1cdd76a5b 100644 --- a/schema/properties_directory/scalar/zero_point_energy.json +++ b/schema/properties_directory/scalar/zero_point_energy.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/scalar/zero-point-energy", + "$id": "properties-directory/scalar/zero-point-energy", "$schema": "http://json-schema.org/draft-04/schema#", "title": "zero point energy schema", "allOf": [ diff --git a/schema/properties_directory/structural/atomic_forces.json b/schema/properties_directory/structural/atomic_forces.json index 7510577bf..3be439b6b 100644 --- a/schema/properties_directory/structural/atomic_forces.json +++ b/schema/properties_directory/structural/atomic_forces.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/structural/atomic-forces", + "$id": "properties-directory/structural/atomic-forces", "$schema": "http://json-schema.org/draft-04/schema#", "title": "atomic forces", "description": "coordinates of atoms by ids, vector, unitless", diff --git a/schema/properties_directory/structural/basis.json b/schema/properties_directory/structural/basis.json index 392c08082..82498d4b9 100644 --- a/schema/properties_directory/structural/basis.json +++ b/schema/properties_directory/structural/basis.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/structural/basis", + "$id": "properties-directory/structural/basis", "$schema": "http://json-schema.org/draft-04/schema#", "title": "basis schema", "type": "object", diff --git a/schema/properties_directory/structural/basis/atomic_constraints.json b/schema/properties_directory/structural/basis/atomic_constraints.json index c5d2e7ec8..2cb5e743c 100644 --- a/schema/properties_directory/structural/basis/atomic_constraints.json +++ b/schema/properties_directory/structural/basis/atomic_constraints.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/structural/basis/atomic-constraints", + "$id": "properties-directory/structural/basis/atomic-constraints", "$schema": "http://json-schema.org/draft-04/schema#", "title": "atomic constraints", "description": "atomic constraints schema", diff --git a/schema/properties_directory/structural/basis/atomic_coordinate.json b/schema/properties_directory/structural/basis/atomic_coordinate.json index f591c4238..98156a776 100644 --- a/schema/properties_directory/structural/basis/atomic_coordinate.json +++ b/schema/properties_directory/structural/basis/atomic_coordinate.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/structural/basis/atomic-coordinate", + "$id": "properties-directory/structural/basis/atomic-coordinate", "$schema": "http://json-schema.org/draft-04/schema#", "title": "atomic coordinate", "description": "coordinates of atoms by ids, vector, unitless", diff --git a/schema/properties_directory/structural/basis/atomic_coordinates.json b/schema/properties_directory/structural/basis/atomic_coordinates.json index 8da0ba385..f60973b61 100644 --- a/schema/properties_directory/structural/basis/atomic_coordinates.json +++ b/schema/properties_directory/structural/basis/atomic_coordinates.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/structural/basis/atomic-coordinates", + "$id": "properties-directory/structural/basis/atomic-coordinates", "title": "atomic coordinates", "description": "coordinates of atoms by ids, vector, unitless", "properties": { diff --git a/schema/properties_directory/structural/basis/atomic_element.json b/schema/properties_directory/structural/basis/atomic_element.json index 0db64660d..e0f4ef172 100644 --- a/schema/properties_directory/structural/basis/atomic_element.json +++ b/schema/properties_directory/structural/basis/atomic_element.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/structural/basis/atomic-element", + "$id": "properties-directory/structural/basis/atomic-element", "$schema": "http://json-schema.org/draft-04/schema#", "title": "atomic elements", "description": "elements of atoms by ids, string, unitless", diff --git a/schema/properties_directory/structural/basis/bonds.json b/schema/properties_directory/structural/basis/bonds.json index 1ed4026db..dddd16d7f 100644 --- a/schema/properties_directory/structural/basis/bonds.json +++ b/schema/properties_directory/structural/basis/bonds.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/structural/basis/bonds", + "$id": "properties-directory/structural/basis/bonds", "$schema": "http://json-schema.org/draft-04/schema#", "title": "bonds schema", "type": "array", diff --git a/schema/properties_directory/structural/density.json b/schema/properties_directory/structural/density.json index 892529bf4..059c614f2 100644 --- a/schema/properties_directory/structural/density.json +++ b/schema/properties_directory/structural/density.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/structural/density", + "$id": "properties-directory/structural/density", "$schema": "http://json-schema.org/draft-04/schema#", "title": "density schema", "allOf": [ diff --git a/schema/properties_directory/structural/elemental_ratio.json b/schema/properties_directory/structural/elemental_ratio.json index d3a864819..04ebeaf56 100644 --- a/schema/properties_directory/structural/elemental_ratio.json +++ b/schema/properties_directory/structural/elemental_ratio.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/structural/elemental-ratio", + "$id": "properties-directory/structural/elemental-ratio", "$schema": "http://json-schema.org/draft-04/schema#", "title": "elemental-ratio", "description": "ration of this element in the compound", diff --git a/schema/properties_directory/structural/inchi.json b/schema/properties_directory/structural/inchi.json index 14ab55d6a..b8701e8f3 100644 --- a/schema/properties_directory/structural/inchi.json +++ b/schema/properties_directory/structural/inchi.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/structural/inchi", + "$id": "properties-directory/structural/inchi", "$schema": "http://json-schema.org/draft-04/schema#", "title": "InChI representation schema", "allOf": [ diff --git a/schema/properties_directory/structural/inchi_key.json b/schema/properties_directory/structural/inchi_key.json index 5315e0265..f550e4e97 100644 --- a/schema/properties_directory/structural/inchi_key.json +++ b/schema/properties_directory/structural/inchi_key.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/structural/inchi-key", + "$id": "properties-directory/structural/inchi-key", "$schema": "http://json-schema.org/draft-04/schema#", "title": "InChI key representation schema", "allOf": [ diff --git a/schema/properties_directory/structural/lattice.json b/schema/properties_directory/structural/lattice.json index 8261353b5..4b53165f4 100644 --- a/schema/properties_directory/structural/lattice.json +++ b/schema/properties_directory/structural/lattice.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/structural/lattice", + "$id": "properties-directory/structural/lattice", "$schema": "http://json-schema.org/draft-04/schema#", "title": "lattice schema", "type": "object", diff --git a/schema/properties_directory/structural/lattice/lattice_bravais.json b/schema/properties_directory/structural/lattice/lattice_bravais.json index 35748d8f8..621c21bb7 100644 --- a/schema/properties_directory/structural/lattice/lattice_bravais.json +++ b/schema/properties_directory/structural/lattice/lattice_bravais.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/structural/lattice/lattice-bravais", + "$id": "properties-directory/structural/lattice/lattice-bravais", "$schema": "http://json-schema.org/draft-04/schema#", "title": "lattice implicit schema", "allOf": [ diff --git a/schema/properties_directory/structural/lattice/lattice_vectors.json b/schema/properties_directory/structural/lattice/lattice_vectors.json index 3d372d1ea..9860f6456 100644 --- a/schema/properties_directory/structural/lattice/lattice_vectors.json +++ b/schema/properties_directory/structural/lattice/lattice_vectors.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/structural/lattice/lattice-vectors", + "$id": "properties-directory/structural/lattice/lattice-vectors", "$schema": "http://json-schema.org/draft-04/schema#", "title": "lattice explicit unit", "allOf": [ diff --git a/schema/properties_directory/structural/magnetic_moments.json b/schema/properties_directory/structural/magnetic_moments.json index ef643b8ae..e54c9cad1 100644 --- a/schema/properties_directory/structural/magnetic_moments.json +++ b/schema/properties_directory/structural/magnetic_moments.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/structural/magnetic-moments", + "$id": "properties-directory/structural/magnetic-moments", "$schema": "http://json-schema.org/draft-04/schema#", "title": "magnetic moments", "description": "magnetization on each ion", diff --git a/schema/properties_directory/structural/molecular_pattern.json b/schema/properties_directory/structural/molecular_pattern.json index 11d472df2..f211890bd 100644 --- a/schema/properties_directory/structural/molecular_pattern.json +++ b/schema/properties_directory/structural/molecular_pattern.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/structural/molecular-pattern", + "$id": "properties-directory/structural/molecular-pattern", "$schema": "http://json-schema.org/draft-04/schema#", "title": "molecular pattern schema", "type": "array", diff --git a/schema/properties_directory/structural/p-norm.json b/schema/properties_directory/structural/p-norm.json index b08c69588..9a557ff1e 100644 --- a/schema/properties_directory/structural/p-norm.json +++ b/schema/properties_directory/structural/p-norm.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/structural/p-norm", + "$id": "properties-directory/structural/p-norm", "$schema": "http://json-schema.org/draft-04/schema#", "title": "p_norm", "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", diff --git a/schema/properties_directory/structural/patterns/functional_group.json b/schema/properties_directory/structural/patterns/functional_group.json index c272aa5b0..1115ad607 100644 --- a/schema/properties_directory/structural/patterns/functional_group.json +++ b/schema/properties_directory/structural/patterns/functional_group.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/structural/patterns/functional-group", + "$id": "properties-directory/structural/patterns/functional-group", "$schema": "http://json-schema.org/draft-04/schema#", "title": "functional group pattern schema", "type": "object", diff --git a/schema/properties_directory/structural/patterns/ring.json b/schema/properties_directory/structural/patterns/ring.json index 8faf9c417..aeb8402b1 100644 --- a/schema/properties_directory/structural/patterns/ring.json +++ b/schema/properties_directory/structural/patterns/ring.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/structural/patterns/ring", + "$id": "properties-directory/structural/patterns/ring", "$schema": "http://json-schema.org/draft-04/schema#", "title": "ring pattern schema", "type": "object", diff --git a/schema/properties_directory/structural/patterns/special_bond.json b/schema/properties_directory/structural/patterns/special_bond.json index 96af69f67..ac213df80 100644 --- a/schema/properties_directory/structural/patterns/special_bond.json +++ b/schema/properties_directory/structural/patterns/special_bond.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/structural/patterns/special-bond", + "$id": "properties-directory/structural/patterns/special-bond", "$schema": "http://json-schema.org/draft-04/schema#", "title": "special bond pattern schema", "type": "object", diff --git a/schema/properties_directory/structural/symmetry.json b/schema/properties_directory/structural/symmetry.json index 4d31c89a3..f02dd11d5 100644 --- a/schema/properties_directory/structural/symmetry.json +++ b/schema/properties_directory/structural/symmetry.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/structural/symmetry", + "$id": "properties-directory/structural/symmetry", "$schema": "http://json-schema.org/draft-04/schema#", "title": "symmetry schema", "properties": { diff --git a/schema/properties_directory/structural/volume.json b/schema/properties_directory/structural/volume.json index 183b1b481..1044aedfa 100644 --- a/schema/properties_directory/structural/volume.json +++ b/schema/properties_directory/structural/volume.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/structural/volume", + "$id": "properties-directory/structural/volume", "$schema": "http://json-schema.org/draft-04/schema#", "title": "volume schema", "allOf": [ diff --git a/schema/properties_directory/workflow/convergence/electronic.json b/schema/properties_directory/workflow/convergence/electronic.json index 8e522f11b..327d9cd89 100644 --- a/schema/properties_directory/workflow/convergence/electronic.json +++ b/schema/properties_directory/workflow/convergence/electronic.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/workflow/convergence/electronic", + "$id": "properties-directory/workflow/convergence/electronic", "$schema": "http://json-schema.org/draft-04/schema#", "title": "electronic self consistency convergence schema", "properties": { diff --git a/schema/properties_directory/workflow/convergence/ionic.json b/schema/properties_directory/workflow/convergence/ionic.json index 7b9d6c075..c141e5ef9 100644 --- a/schema/properties_directory/workflow/convergence/ionic.json +++ b/schema/properties_directory/workflow/convergence/ionic.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/workflow/convergence/ionic", + "$id": "properties-directory/workflow/convergence/ionic", "$schema": "http://json-schema.org/draft-04/schema#", "title": "ionic convergence schema", "properties": { diff --git a/schema/properties_directory/workflow/convergence/kpoint.json b/schema/properties_directory/workflow/convergence/kpoint.json index 0fae221b6..be32c18e1 100644 --- a/schema/properties_directory/workflow/convergence/kpoint.json +++ b/schema/properties_directory/workflow/convergence/kpoint.json @@ -1,5 +1,5 @@ { - "schemaId": "properties-directory/workflow/convergence/kpoint", + "$id": "properties-directory/workflow/convergence/kpoint", "$schema": "http://json-schema.org/draft-04/schema#", "title": "convergence schema for converging a property wrt kpoints", "properties": { diff --git a/schema/property/best.json b/schema/property/best.json index bb21659c8..12dd5f24e 100644 --- a/schema/property/best.json +++ b/schema/property/best.json @@ -1,5 +1,5 @@ { - "schemaId": "property/best", + "$id": "property/best", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Schema of material's best properties", "allOf": [ diff --git a/schema/property/meta.json b/schema/property/meta.json index f29a84e77..e524b559a 100644 --- a/schema/property/meta.json +++ b/schema/property/meta.json @@ -1,5 +1,5 @@ { - "schemaId": "property/meta", + "$id": "property/meta", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Schema of material's meta properties", "allOf": [ diff --git a/schema/property/raw.json b/schema/property/raw.json index 803485639..d2909e731 100644 --- a/schema/property/raw.json +++ b/schema/property/raw.json @@ -1,5 +1,5 @@ { - "schemaId": "property/raw", + "$id": "property/raw", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Schema of material's preliminary property", "allOf": [ diff --git a/schema/property/refined.json b/schema/property/refined.json index f06b9865b..cd221529e 100644 --- a/schema/property/refined.json +++ b/schema/property/refined.json @@ -1,5 +1,5 @@ { - "schemaId": "property/refined", + "$id": "property/refined", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Schema of material's property", "allOf": [ diff --git a/schema/property/source.json b/schema/property/source.json index 00a128c68..3143250cd 100644 --- a/schema/property/source.json +++ b/schema/property/source.json @@ -1,5 +1,5 @@ { - "schemaId": "property/source", + "$id": "property/source", "$schema": "http://json-schema.org/draft-04/schema#", "title": "The source of a property. This could be an article, a simulation on Exabyte, an external simulation, etc.", "type": "object", diff --git a/schema/software/application.json b/schema/software/application.json index 1450bf427..a32678658 100644 --- a/schema/software/application.json +++ b/schema/software/application.json @@ -1,5 +1,5 @@ { - "schemaId": "software/application", + "$id": "software/application", "$schema": "http://json-schema.org/draft-04/schema#", "title": "application schema (base)", "type": "object", diff --git a/schema/software/executable.json b/schema/software/executable.json index 1992404fd..a7b0ab8e8 100644 --- a/schema/software/executable.json +++ b/schema/software/executable.json @@ -1,5 +1,5 @@ { - "schemaId": "software/executable", + "$id": "software/executable", "$schema": "http://json-schema.org/draft-04/schema#", "title": "executable schema", "type": "object", diff --git a/schema/software/flavor.json b/schema/software/flavor.json index a46021ea0..fe18cddcd 100644 --- a/schema/software/flavor.json +++ b/schema/software/flavor.json @@ -1,5 +1,5 @@ { - "schemaId": "software/flavor", + "$id": "software/flavor", "$schema": "http://json-schema.org/draft-04/schema#", "title": "flavor schema", "type": "object", diff --git a/schema/software/template.json b/schema/software/template.json index eb75d47ee..d96a287d1 100644 --- a/schema/software/template.json +++ b/schema/software/template.json @@ -1,5 +1,5 @@ { - "schemaId": "software/template", + "$id": "software/template", "$schema": "http://json-schema.org/draft-04/schema#", "title": "template schema", "type": "object", diff --git a/schema/software_directory/ml/exabyteml.json b/schema/software_directory/ml/exabyteml.json index a4bfe7239..c62edc657 100644 --- a/schema/software_directory/ml/exabyteml.json +++ b/schema/software_directory/ml/exabyteml.json @@ -1,5 +1,5 @@ { - "schemaId": "software-directory/ml/exabyteml", + "$id": "software-directory/ml/exabyteml", "$schema": "http://json-schema.org/draft-04/schema#", "title": "exabyte machine learning engine schema", "type": "object", diff --git a/schema/software_directory/ml/unit/execution.json b/schema/software_directory/ml/unit/execution.json index 1a232fc0b..927652417 100644 --- a/schema/software_directory/ml/unit/execution.json +++ b/schema/software_directory/ml/unit/execution.json @@ -1,5 +1,5 @@ { - "schemaId": "software-directory/ml/unit/execution", + "$id": "software-directory/ml/unit/execution", "oneOf": [ { "$ref": "execution/evaluate/cross-validate.json" diff --git a/schema/software_directory/ml/unit/execution/evaluate/cross-validate.json b/schema/software_directory/ml/unit/execution/evaluate/cross-validate.json index 5cc559d97..73933d3fc 100644 --- a/schema/software_directory/ml/unit/execution/evaluate/cross-validate.json +++ b/schema/software_directory/ml/unit/execution/evaluate/cross-validate.json @@ -1,5 +1,5 @@ { - "schemaId": "software-directory/ml/unit/execution/evaluate/cross-validate", + "$id": "software-directory/ml/unit/execution/evaluate/cross-validate", "$schema": "http://json-schema.org/draft-04/schema#", "title": "cross-validation unit schema", "allOf": [ diff --git a/schema/software_directory/ml/unit/execution/initialize.json b/schema/software_directory/ml/unit/execution/initialize.json index 76f9f818a..73505d12b 100644 --- a/schema/software_directory/ml/unit/execution/initialize.json +++ b/schema/software_directory/ml/unit/execution/initialize.json @@ -1,5 +1,5 @@ { - "schemaId": "software-directory/ml/unit/execution/initialize", + "$id": "software-directory/ml/unit/execution/initialize", "$schema": "http://json-schema.org/draft-04/schema#", "title": "initialize unit schema", "allOf": [ diff --git a/schema/software_directory/ml/unit/execution/score.json b/schema/software_directory/ml/unit/execution/score.json index 1f1729355..a93c9c02d 100644 --- a/schema/software_directory/ml/unit/execution/score.json +++ b/schema/software_directory/ml/unit/execution/score.json @@ -1,5 +1,5 @@ { - "schemaId": "software-directory/ml/unit/execution/score", + "$id": "software-directory/ml/unit/execution/score", "$schema": "http://json-schema.org/draft-04/schema#", "title": "train score schema", "allOf": [ diff --git a/schema/software_directory/ml/unit/execution/train.json b/schema/software_directory/ml/unit/execution/train.json index eab67da19..b2380a2f3 100644 --- a/schema/software_directory/ml/unit/execution/train.json +++ b/schema/software_directory/ml/unit/execution/train.json @@ -1,5 +1,5 @@ { - "schemaId": "software-directory/ml/unit/execution/train", + "$id": "software-directory/ml/unit/execution/train", "$schema": "http://json-schema.org/draft-04/schema#", "title": "train unit schema", "allOf": [ diff --git a/schema/software_directory/ml/unit/processing.json b/schema/software_directory/ml/unit/processing.json index d46af682a..a01990c86 100644 --- a/schema/software_directory/ml/unit/processing.json +++ b/schema/software_directory/ml/unit/processing.json @@ -1,5 +1,5 @@ { - "schemaId": "software-directory/ml/unit/processing", + "$id": "software-directory/ml/unit/processing", "oneOf": [ { "$ref": "processing/data_transformation.json" diff --git a/schema/software_directory/ml/unit/processing/data_transformation.json b/schema/software_directory/ml/unit/processing/data_transformation.json index c23afde10..2b937aee8 100644 --- a/schema/software_directory/ml/unit/processing/data_transformation.json +++ b/schema/software_directory/ml/unit/processing/data_transformation.json @@ -1,5 +1,5 @@ { - "schemaId": "software-directory/ml/unit/processing/data-transformation", + "$id": "software-directory/ml/unit/processing/data-transformation", "oneOf": [ { "$ref": "data_transformation/scale_and_reduce.json" diff --git a/schema/software_directory/ml/unit/processing/data_transformation/manipulation.json b/schema/software_directory/ml/unit/processing/data_transformation/manipulation.json index 24f26c099..89ee3f116 100644 --- a/schema/software_directory/ml/unit/processing/data_transformation/manipulation.json +++ b/schema/software_directory/ml/unit/processing/data_transformation/manipulation.json @@ -1,5 +1,5 @@ { - "schemaId": "software-directory/ml/unit/processing/data-transformation/manipulation", + "$id": "software-directory/ml/unit/processing/data-transformation/manipulation", "$schema": "http://json-schema.org/draft-04/schema#", "title": "manipulation unit schema", "allOf": [ diff --git a/schema/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.json b/schema/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.json index ee1679957..5f793d172 100644 --- a/schema/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.json +++ b/schema/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.json @@ -1,5 +1,5 @@ { - "schemaId": "software-directory/ml/unit/processing/data-transformation/scale-and-reduce", + "$id": "software-directory/ml/unit/processing/data-transformation/scale-and-reduce", "$schema": "http://json-schema.org/draft-04/schema#", "title": "scale and reduce unit schema", "allOf": [ diff --git a/schema/software_directory/ml/unit/processing/feature_selection.json b/schema/software_directory/ml/unit/processing/feature_selection.json index 8aa614844..0ba768b57 100644 --- a/schema/software_directory/ml/unit/processing/feature_selection.json +++ b/schema/software_directory/ml/unit/processing/feature_selection.json @@ -1,5 +1,5 @@ { - "schemaId": "software-directory/ml/unit/processing/feature-selection", + "$id": "software-directory/ml/unit/processing/feature-selection", "oneOf": [ { "$ref": "feature_selection/filter_based.json" diff --git a/schema/software_directory/ml/unit/processing/feature_selection/filter_based.json b/schema/software_directory/ml/unit/processing/feature_selection/filter_based.json index 8179299fa..7965fe174 100644 --- a/schema/software_directory/ml/unit/processing/feature_selection/filter_based.json +++ b/schema/software_directory/ml/unit/processing/feature_selection/filter_based.json @@ -1,5 +1,5 @@ { - "schemaId": "software-directory/ml/unit/processing/feature-selection/filter-based", + "$id": "software-directory/ml/unit/processing/feature-selection/filter-based", "$schema": "http://json-schema.org/draft-04/schema#", "title": "filter-based feature selection unit schema", "allOf": [ diff --git a/schema/software_directory/modeling/espresso.json b/schema/software_directory/modeling/espresso.json index 1d672cabc..a5f122320 100644 --- a/schema/software_directory/modeling/espresso.json +++ b/schema/software_directory/modeling/espresso.json @@ -1,5 +1,5 @@ { - "schemaId": "software-directory/modeling/espresso", + "$id": "software-directory/modeling/espresso", "$schema": "http://json-schema.org/draft-04/schema#", "title": "espresso app schema", "type": "object", diff --git a/schema/software_directory/modeling/espresso/arguments.json b/schema/software_directory/modeling/espresso/arguments.json index 5b1704f5b..5629fafae 100644 --- a/schema/software_directory/modeling/espresso/arguments.json +++ b/schema/software_directory/modeling/espresso/arguments.json @@ -1,5 +1,5 @@ { - "schemaId": "software-directory/modeling/espresso/arguments", + "$id": "software-directory/modeling/espresso/arguments", "$schema": "http://json-schema.org/draft-04/schema#", "title": "quantum espresso arguments schema", "type": "object", diff --git a/schema/software_directory/modeling/nwchem.json b/schema/software_directory/modeling/nwchem.json index 11e449360..f9a23cfe1 100644 --- a/schema/software_directory/modeling/nwchem.json +++ b/schema/software_directory/modeling/nwchem.json @@ -1,5 +1,5 @@ { - "schemaId": "software-directory/modeling/nwchem", + "$id": "software-directory/modeling/nwchem", "$schema": "http://json-schema.org/draft-04/schema#", "title": "NWChem", "type": "object", diff --git a/schema/software_directory/modeling/unit/execution.json b/schema/software_directory/modeling/unit/execution.json index a9bb5353f..5939e4d62 100644 --- a/schema/software_directory/modeling/unit/execution.json +++ b/schema/software_directory/modeling/unit/execution.json @@ -1,5 +1,5 @@ { - "schemaId": "software-directory/modeling/unit/execution", + "$id": "software-directory/modeling/unit/execution", "$schema": "http://json-schema.org/draft-04/schema#", "title": "execution unit schema for physics-based simulation engines (defined using espresso as example)", "type": "object", diff --git a/schema/software_directory/modeling/vasp.json b/schema/software_directory/modeling/vasp.json index aadc3514f..6ec487123 100644 --- a/schema/software_directory/modeling/vasp.json +++ b/schema/software_directory/modeling/vasp.json @@ -1,5 +1,5 @@ { - "schemaId": "software-directory/modeling/vasp", + "$id": "software-directory/modeling/vasp", "$schema": "http://json-schema.org/draft-04/schema#", "title": "vienna ab-inito simulation package", "type": "object", diff --git a/schema/software_directory/scripting/jupyter-lab.json b/schema/software_directory/scripting/jupyter-lab.json index 1b1b21a0a..94d3c9288 100644 --- a/schema/software_directory/scripting/jupyter-lab.json +++ b/schema/software_directory/scripting/jupyter-lab.json @@ -1,5 +1,5 @@ { - "schemaId": "software-directory/scripting/jupyter-lab", + "$id": "software-directory/scripting/jupyter-lab", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Jupyter Lab Application Schema", "type": "object", diff --git a/schema/software_directory/scripting/python.json b/schema/software_directory/scripting/python.json index 047496a30..6e69f9a4d 100644 --- a/schema/software_directory/scripting/python.json +++ b/schema/software_directory/scripting/python.json @@ -1,5 +1,5 @@ { - "schemaId": "software-directory/scripting/python", + "$id": "software-directory/scripting/python", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Python Programing Language Schema", "type": "object", diff --git a/schema/software_directory/scripting/shell.json b/schema/software_directory/scripting/shell.json index c407e52dd..2805d7986 100644 --- a/schema/software_directory/scripting/shell.json +++ b/schema/software_directory/scripting/shell.json @@ -1,5 +1,5 @@ { - "schemaId": "software-directory/scripting/shell", + "$id": "software-directory/scripting/shell", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Shell Scripting Language Schema", "type": "object", diff --git a/schema/software_directory/scripting/unit/execution.json b/schema/software_directory/scripting/unit/execution.json index 3352a6715..c19db42ea 100644 --- a/schema/software_directory/scripting/unit/execution.json +++ b/schema/software_directory/scripting/unit/execution.json @@ -1,5 +1,5 @@ { - "schemaId": "software-directory/scripting/unit/execution", + "$id": "software-directory/scripting/unit/execution", "$schema": "http://json-schema.org/draft-04/schema#", "title": "execution unit schema for scripting-based applications", "type": "object", diff --git a/schema/system/_material.json b/schema/system/_material.json index 24b34a76f..c6dc60c47 100644 --- a/schema/system/_material.json +++ b/schema/system/_material.json @@ -1,5 +1,5 @@ { - "schemaId": "system/-material", + "$id": "system/-material", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Material entity reference schema", "allOf": [ diff --git a/schema/system/_parent_job.json b/schema/system/_parent_job.json index 5a26b98d7..1be87ecc6 100644 --- a/schema/system/_parent_job.json +++ b/schema/system/_parent_job.json @@ -1,5 +1,5 @@ { - "schemaId": "system/-parent-job", + "$id": "system/-parent-job", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Parent job entity reference schema", "allOf": [ diff --git a/schema/system/_project.json b/schema/system/_project.json index 9bb2d0661..f04d64fb0 100644 --- a/schema/system/_project.json +++ b/schema/system/_project.json @@ -1,5 +1,5 @@ { - "schemaId": "system/-project", + "$id": "system/-project", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Project entity reference schema", "allOf": [ diff --git a/schema/system/bankable.json b/schema/system/bankable.json index 09b5e0d69..1febe4a59 100644 --- a/schema/system/bankable.json +++ b/schema/system/bankable.json @@ -1,5 +1,5 @@ { - "schemaId": "system/bankable", + "$id": "system/bankable", "$schema": "http://json-schema.org/draft-04/schema#", "title": "bankable schema", "properties": { diff --git a/schema/system/creator.json b/schema/system/creator.json index 918a8c650..0067ac411 100644 --- a/schema/system/creator.json +++ b/schema/system/creator.json @@ -1,5 +1,5 @@ { - "schemaId": "system/creator", + "$id": "system/creator", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Creator entity reference schema", "allOf": [ diff --git a/schema/system/creator_account.json b/schema/system/creator_account.json index 298ca3245..a0520a68a 100644 --- a/schema/system/creator_account.json +++ b/schema/system/creator_account.json @@ -1,5 +1,5 @@ { - "schemaId": "system/creator-account", + "$id": "system/creator-account", "$schema": "http://json-schema.org/draft-04/schema#", "title": "creator account schema", "properties": { diff --git a/schema/system/database_source.json b/schema/system/database_source.json index 671aedba8..727fa0844 100644 --- a/schema/system/database_source.json +++ b/schema/system/database_source.json @@ -1,5 +1,5 @@ { - "schemaId": "system/database-source", + "$id": "system/database-source", "$schema": "http://json-schema.org/draft-04/schema#", "title": "database source schema", "description": "information about a database source", diff --git a/schema/system/defaultable.json b/schema/system/defaultable.json index 8dba6d138..634f5f1e3 100644 --- a/schema/system/defaultable.json +++ b/schema/system/defaultable.json @@ -1,5 +1,5 @@ { - "schemaId": "system/defaultable", + "$id": "system/defaultable", "$schema": "http://json-schema.org/draft-04/schema#", "title": "defaultable entity schema", "properties": { diff --git a/schema/system/description.json b/schema/system/description.json index 5d2c4875c..905e92f79 100644 --- a/schema/system/description.json +++ b/schema/system/description.json @@ -1,5 +1,5 @@ { - "schemaId": "system/description", + "$id": "system/description", "$schema": "http://json-schema.org/draft-04/schema#", "title": "extended base entity schema", "properties": { diff --git a/schema/system/entity_reference.json b/schema/system/entity_reference.json index c6288de2c..06a90b57a 100644 --- a/schema/system/entity_reference.json +++ b/schema/system/entity_reference.json @@ -1,5 +1,5 @@ { - "schemaId": "system/entity-reference", + "$id": "system/entity-reference", "$schema": "http://json-schema.org/draft-04/schema#", "title": "entity reference schema", "properties": { diff --git a/schema/system/file_source.json b/schema/system/file_source.json index d2d31d80d..1475b0de9 100644 --- a/schema/system/file_source.json +++ b/schema/system/file_source.json @@ -1,5 +1,5 @@ { - "schemaId": "system/file-source", + "$id": "system/file-source", "$schema": "http://json-schema.org/draft-04/schema#", "title": "file source schema", "description": "file source with the information inside", diff --git a/schema/system/history.json b/schema/system/history.json index 86b52e400..7da774c55 100644 --- a/schema/system/history.json +++ b/schema/system/history.json @@ -1,5 +1,5 @@ { - "schemaId": "system/history", + "$id": "system/history", "$schema": "http://json-schema.org/draft-04/schema#", "title": "history schema", "properties": { diff --git a/schema/system/in_set.json b/schema/system/in_set.json index f1e582712..36d7b9811 100644 --- a/schema/system/in_set.json +++ b/schema/system/in_set.json @@ -1,5 +1,5 @@ { - "schemaId": "system/in-set", + "$id": "system/in-set", "$schema": "http://json-schema.org/draft-04/schema#", "title": "System in-set schema", "properties": { diff --git a/schema/system/is_multi_material.json b/schema/system/is_multi_material.json index bd51998ba..19fd2b63e 100644 --- a/schema/system/is_multi_material.json +++ b/schema/system/is_multi_material.json @@ -1,5 +1,5 @@ { - "schemaId": "system/is-multi-material", + "$id": "system/is-multi-material", "$schema": "http://json-schema.org/draft-04/schema#", "title": "is multi schema", "properties": { diff --git a/schema/system/is_outdated.json b/schema/system/is_outdated.json index dec977b5c..2f608cb00 100644 --- a/schema/system/is_outdated.json +++ b/schema/system/is_outdated.json @@ -1,5 +1,5 @@ { - "schemaId": "system/is-outdated", + "$id": "system/is-outdated", "$schema": "http://json-schema.org/draft-04/schema#", "title": "is outdated schema", "properties": { diff --git a/schema/system/job_extended.json b/schema/system/job_extended.json index f442d7434..d332e3906 100644 --- a/schema/system/job_extended.json +++ b/schema/system/job_extended.json @@ -1,5 +1,5 @@ { - "schemaId": "system/job-extended", + "$id": "system/job-extended", "$schema": "http://json-schema.org/draft-04/schema#", "title": "extended job schema", "properties": { diff --git a/schema/system/message.json b/schema/system/message.json index cc7adc53e..c35a6d973 100644 --- a/schema/system/message.json +++ b/schema/system/message.json @@ -1,5 +1,5 @@ { - "schemaId": "system/message", + "$id": "system/message", "$schema": "http://json-schema.org/draft-04/schema#", "title": "message schema", "description": "communication message between Rupy and web application.", diff --git a/schema/system/metadata.json b/schema/system/metadata.json index 9dd535514..e9d8634c3 100644 --- a/schema/system/metadata.json +++ b/schema/system/metadata.json @@ -1,5 +1,5 @@ { - "schemaId": "system/metadata", + "$id": "system/metadata", "$schema": "http://json-schema.org/draft-04/schema#", "title": "metadata schema", "properties": { diff --git a/schema/system/name.json b/schema/system/name.json index c67dbee06..b008ca23b 100644 --- a/schema/system/name.json +++ b/schema/system/name.json @@ -1,5 +1,5 @@ { - "schemaId": "system/name", + "$id": "system/name", "$schema": "http://json-schema.org/draft-04/schema#", "title": "name entity schema", "properties": { diff --git a/schema/system/owner.json b/schema/system/owner.json index db7c6996f..17b7f1863 100644 --- a/schema/system/owner.json +++ b/schema/system/owner.json @@ -1,5 +1,5 @@ { - "schemaId": "system/owner", + "$id": "system/owner", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Entity owner reference schema", "allOf": [ diff --git a/schema/system/schema_version.json b/schema/system/schema_version.json index a96b3b358..5dda0d047 100644 --- a/schema/system/schema_version.json +++ b/schema/system/schema_version.json @@ -1,5 +1,5 @@ { - "schemaId": "system/schema-version", + "$id": "system/schema-version", "$schema": "http://json-schema.org/draft-04/schema#", "title": "schema version", "properties": { diff --git a/schema/system/scope.json b/schema/system/scope.json index 5a0d36120..5ba436272 100644 --- a/schema/system/scope.json +++ b/schema/system/scope.json @@ -1,5 +1,5 @@ { - "schemaId": "system/scope", + "$id": "system/scope", "$schema": "http://json-schema.org/draft-04/schema#", "title": "scope schema", "properties": { diff --git a/schema/system/set.json b/schema/system/set.json index 0726439ab..5c3f4577a 100644 --- a/schema/system/set.json +++ b/schema/system/set.json @@ -1,5 +1,5 @@ { - "schemaId": "system/set", + "$id": "system/set", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Entity set schema", "properties": { diff --git a/schema/system/sharing.json b/schema/system/sharing.json index 823d987cd..98b5c5e1e 100644 --- a/schema/system/sharing.json +++ b/schema/system/sharing.json @@ -1,5 +1,5 @@ { - "schemaId": "system/sharing", + "$id": "system/sharing", "$schema": "http://json-schema.org/draft-04/schema#", "title": "extended sharing schema", "properties": { diff --git a/schema/system/soft_removable.json b/schema/system/soft_removable.json index 77cc725d7..74793daa3 100644 --- a/schema/system/soft_removable.json +++ b/schema/system/soft_removable.json @@ -1,5 +1,5 @@ { - "schemaId": "system/soft-removable", + "$id": "system/soft-removable", "$schema": "http://json-schema.org/draft-04/schema#", "title": "soft removable entity schema", "properties": { diff --git a/schema/system/status.json b/schema/system/status.json index cb4483c9e..bcb04caf6 100644 --- a/schema/system/status.json +++ b/schema/system/status.json @@ -1,5 +1,5 @@ { - "schemaId": "system/status", + "$id": "system/status", "$schema": "http://json-schema.org/draft-04/schema#", "title": "status schema", "properties": { diff --git a/schema/system/tags.json b/schema/system/tags.json index c3c0fc646..291acdc63 100644 --- a/schema/system/tags.json +++ b/schema/system/tags.json @@ -1,5 +1,5 @@ { - "schemaId": "system/tags", + "$id": "system/tags", "$schema": "http://json-schema.org/draft-04/schema#", "title": "entity tags schema", "properties": { diff --git a/schema/system/timestampable.json b/schema/system/timestampable.json index ee07a7aaa..ecfcb948f 100644 --- a/schema/system/timestampable.json +++ b/schema/system/timestampable.json @@ -1,5 +1,5 @@ { - "schemaId": "system/timestampable", + "$id": "system/timestampable", "$schema": "http://json-schema.org/draft-04/schema#", "title": "timestampable entity schema", "properties": { diff --git a/schema/system/use_values.json b/schema/system/use_values.json index 582d7c7b4..1620ff74c 100644 --- a/schema/system/use_values.json +++ b/schema/system/use_values.json @@ -1,5 +1,5 @@ { - "schemaId": "system/use-values", + "$id": "system/use-values", "$schema": "http://json-schema.org/draft-04/schema#", "title": "use values schema", "properties": { diff --git a/schema/workflow.json b/schema/workflow.json index 808676dbb..5aeffb068 100644 --- a/schema/workflow.json +++ b/schema/workflow.json @@ -1,5 +1,5 @@ { - "schemaId": "workflow", + "$id": "workflow", "$schema": "http://json-schema.org/draft-04/schema#", "title": "workflow schema", "type": "object", diff --git a/schema/workflow/base.json b/schema/workflow/base.json index 9c855090e..7c0e4e6da 100644 --- a/schema/workflow/base.json +++ b/schema/workflow/base.json @@ -1,5 +1,5 @@ { - "schemaId": "workflow/base", + "$id": "workflow/base", "$schema": "http://json-schema.org/draft-04/schema#", "title": "base workflow schema", "type": "object", diff --git a/schema/workflow/base_flow.json b/schema/workflow/base_flow.json index 7d20c62ec..bee3da12b 100644 --- a/schema/workflow/base_flow.json +++ b/schema/workflow/base_flow.json @@ -1,5 +1,5 @@ { - "schemaId": "workflow/base-flow", + "$id": "workflow/base-flow", "$schema": "http://json-schema.org/draft-04/schema#", "title": "BaseFlow", "type": "object", diff --git a/schema/workflow/new_subworkflow.json b/schema/workflow/new_subworkflow.json index e7a1b8067..e37ae9f25 100644 --- a/schema/workflow/new_subworkflow.json +++ b/schema/workflow/new_subworkflow.json @@ -1,5 +1,5 @@ { - "schemaId": "workflow/new-subworkflow", + "$id": "workflow/new-subworkflow", "$schema": "http://json-schema.org/draft-04/schema#", "title": "NewSubworkflow", "type": "object", diff --git a/schema/workflow/subworkflow.json b/schema/workflow/subworkflow.json index 1074820dc..eed4bcc99 100644 --- a/schema/workflow/subworkflow.json +++ b/schema/workflow/subworkflow.json @@ -1,5 +1,5 @@ { - "schemaId": "workflow/subworkflow", + "$id": "workflow/subworkflow", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Subworkflow", "type": "object", diff --git a/schema/workflow/unit.json b/schema/workflow/unit.json index efbfc7378..e9c289dd8 100644 --- a/schema/workflow/unit.json +++ b/schema/workflow/unit.json @@ -1,5 +1,5 @@ { - "schemaId": "workflow/unit", + "$id": "workflow/unit", "$schema": "http://json-schema.org/draft-04/schema#", "title": "workflow unit schema", "type": "object", diff --git a/schema/workflow/unit/assertion.json b/schema/workflow/unit/assertion.json index 24f84c3be..1cdba31a0 100644 --- a/schema/workflow/unit/assertion.json +++ b/schema/workflow/unit/assertion.json @@ -1,5 +1,5 @@ { - "schemaId": "workflow/unit/assertion", + "$id": "workflow/unit/assertion", "$schema": "http://json-schema.org/draft-04/schema#", "title": "assertion unit schema", "type": "object", diff --git a/schema/workflow/unit/assignment.json b/schema/workflow/unit/assignment.json index 5fecda48a..c4968f8bc 100644 --- a/schema/workflow/unit/assignment.json +++ b/schema/workflow/unit/assignment.json @@ -1,5 +1,5 @@ { - "schemaId": "workflow/unit/assignment", + "$id": "workflow/unit/assignment", "$schema": "http://json-schema.org/draft-04/schema#", "title": "assignment unit schema", "type": "object", diff --git a/schema/workflow/unit/condition.json b/schema/workflow/unit/condition.json index 40a5dc8bc..231b3b0df 100644 --- a/schema/workflow/unit/condition.json +++ b/schema/workflow/unit/condition.json @@ -1,5 +1,5 @@ { - "schemaId": "workflow/unit/condition", + "$id": "workflow/unit/condition", "$schema": "http://json-schema.org/draft-04/schema#", "title": "condition unit schema", "type": "object", diff --git a/schema/workflow/unit/execution.json b/schema/workflow/unit/execution.json index 2c2f85400..b0aa5675e 100644 --- a/schema/workflow/unit/execution.json +++ b/schema/workflow/unit/execution.json @@ -1,5 +1,5 @@ { - "schemaId": "workflow/unit/execution", + "$id": "workflow/unit/execution", "$schema": "http://json-schema.org/draft-04/schema#", "title": "execution unit schema (base)", "type": "object", diff --git a/schema/workflow/unit/input/_input.json b/schema/workflow/unit/input/_input.json index 567ad674b..b0b902b21 100644 --- a/schema/workflow/unit/input/_input.json +++ b/schema/workflow/unit/input/_input.json @@ -1,5 +1,5 @@ { - "schemaId": "workflow/unit/input/-input", + "$id": "workflow/unit/input/-input", "$schema": "http://json-schema.org/draft-04/schema#", "title": "execution unit input schema for physics-based simulation engines", "type": "object", diff --git a/schema/workflow/unit/input/_inputItem.json b/schema/workflow/unit/input/_inputItem.json index df98f802d..7ccd43f5b 100644 --- a/schema/workflow/unit/input/_inputItem.json +++ b/schema/workflow/unit/input/_inputItem.json @@ -1,5 +1,5 @@ { - "schemaId": "workflow/unit/input/-inputItem", + "$id": "workflow/unit/input/-inputItem", "$schema": "http://json-schema.org/draft-04/schema#", "title": "execution unit input item schema for physics-based simulation engines", "type": "object", diff --git a/schema/workflow/unit/input/_inputItemId.json b/schema/workflow/unit/input/_inputItemId.json index af0144ce0..e9f407e33 100644 --- a/schema/workflow/unit/input/_inputItemId.json +++ b/schema/workflow/unit/input/_inputItemId.json @@ -1,5 +1,5 @@ { - "schemaId": "workflow/unit/input/-inputItemId", + "$id": "workflow/unit/input/-inputItemId", "$schema": "http://json-schema.org/draft-04/schema#", "title": "execution unit input id item schema for physics-based simulation engines", "type": "object", diff --git a/schema/workflow/unit/input/_inputItemScope.json b/schema/workflow/unit/input/_inputItemScope.json index cd46337db..17742cf14 100644 --- a/schema/workflow/unit/input/_inputItemScope.json +++ b/schema/workflow/unit/input/_inputItemScope.json @@ -1,5 +1,5 @@ { - "schemaId": "workflow/unit/input/-inputItemScope", + "$id": "workflow/unit/input/-inputItemScope", "$schema": "http://json-schema.org/draft-04/schema#", "title": "workflow unit input schema", "type": "object", diff --git a/schema/workflow/unit/io.json b/schema/workflow/unit/io.json index 8e9ad493f..7308d9be1 100644 --- a/schema/workflow/unit/io.json +++ b/schema/workflow/unit/io.json @@ -1,5 +1,5 @@ { - "schemaId": "workflow/unit/io", + "$id": "workflow/unit/io", "$schema": "http://json-schema.org/draft-04/schema#", "title": "data IO unit schema", "type": "object", diff --git a/schema/workflow/unit/io/api.json b/schema/workflow/unit/io/api.json index 8363fc365..6c4069ced 100644 --- a/schema/workflow/unit/io/api.json +++ b/schema/workflow/unit/io/api.json @@ -1,5 +1,5 @@ { - "schemaId": "workflow/unit/io/api", + "$id": "workflow/unit/io/api", "$schema": "http://json-schema.org/draft-04/schema#", "title": "data IO rest API input schema", "type": "object", diff --git a/schema/workflow/unit/io/db.json b/schema/workflow/unit/io/db.json index 09cd784d1..4fbf7a953 100644 --- a/schema/workflow/unit/io/db.json +++ b/schema/workflow/unit/io/db.json @@ -1,5 +1,5 @@ { - "schemaId": "workflow/unit/io/db", + "$id": "workflow/unit/io/db", "$schema": "http://json-schema.org/draft-04/schema#", "title": "data IO database input/output schema", "type": "object", diff --git a/schema/workflow/unit/io/object_storage.json b/schema/workflow/unit/io/object_storage.json index b4bde940f..16e88c753 100644 --- a/schema/workflow/unit/io/object_storage.json +++ b/schema/workflow/unit/io/object_storage.json @@ -1,5 +1,5 @@ { - "schemaId": "workflow/unit/io/object-storage", + "$id": "workflow/unit/io/object-storage", "$schema": "http://json-schema.org/draft-04/schema#", "title": "object_storage io schema", "type": "object", diff --git a/schema/workflow/unit/map.json b/schema/workflow/unit/map.json index c30e0dc4a..d9ec42e8e 100644 --- a/schema/workflow/unit/map.json +++ b/schema/workflow/unit/map.json @@ -1,5 +1,5 @@ { - "schemaId": "workflow/unit/map", + "$id": "workflow/unit/map", "$schema": "http://json-schema.org/draft-04/schema#", "title": "map unit schema", "type": "object", diff --git a/schema/workflow/unit/processing.json b/schema/workflow/unit/processing.json index 993ae5c31..2d3838b7c 100644 --- a/schema/workflow/unit/processing.json +++ b/schema/workflow/unit/processing.json @@ -1,5 +1,5 @@ { - "schemaId": "workflow/unit/processing", + "$id": "workflow/unit/processing", "$schema": "http://json-schema.org/draft-04/schema#", "title": "processing unit schema", "type": "object", diff --git a/schema/workflow/unit/reduce.json b/schema/workflow/unit/reduce.json index ddb6f399a..dae3b726c 100644 --- a/schema/workflow/unit/reduce.json +++ b/schema/workflow/unit/reduce.json @@ -1,5 +1,5 @@ { - "schemaId": "workflow/unit/reduce", + "$id": "workflow/unit/reduce", "$schema": "http://json-schema.org/draft-04/schema#", "title": "reduce unit schema", "type": "object", diff --git a/schema/workflow/unit/runtime/_runtime_item_full_object.json b/schema/workflow/unit/runtime/_runtime_item_full_object.json index 38bbbecb0..71d5c3b64 100644 --- a/schema/workflow/unit/runtime/_runtime_item_full_object.json +++ b/schema/workflow/unit/runtime/_runtime_item_full_object.json @@ -1,5 +1,5 @@ { - "schemaId": "workflow/unit/runtime/-runtime-item-full-object", + "$id": "workflow/unit/runtime/-runtime-item-full-object", "$schema": "http://json-schema.org/draft-04/schema#", "title": "full result schema", "type": "object", diff --git a/schema/workflow/unit/runtime/_runtime_item_name_object.json b/schema/workflow/unit/runtime/_runtime_item_name_object.json index 5d69ee577..efd59d901 100644 --- a/schema/workflow/unit/runtime/_runtime_item_name_object.json +++ b/schema/workflow/unit/runtime/_runtime_item_name_object.json @@ -1,5 +1,5 @@ { - "schemaId": "workflow/unit/runtime/-runtime-item-name-object", + "$id": "workflow/unit/runtime/-runtime-item-name-object", "$schema": "http://json-schema.org/draft-04/schema#", "title": "name result schema", "type": "object", diff --git a/schema/workflow/unit/runtime/_runtime_item_string.json b/schema/workflow/unit/runtime/_runtime_item_string.json index 83aab08dd..8e235e641 100644 --- a/schema/workflow/unit/runtime/_runtime_item_string.json +++ b/schema/workflow/unit/runtime/_runtime_item_string.json @@ -1,5 +1,5 @@ { - "schemaId": "workflow/unit/runtime/-runtime-item-string", + "$id": "workflow/unit/runtime/-runtime-item-string", "$schema": "http://json-schema.org/draft-04/schema#", "title": "RuntimeItemString", "description": "name of runtime item in shortened notation", diff --git a/schema/workflow/unit/runtime/runtime_item.json b/schema/workflow/unit/runtime/runtime_item.json index 796b02378..06f8c819b 100644 --- a/schema/workflow/unit/runtime/runtime_item.json +++ b/schema/workflow/unit/runtime/runtime_item.json @@ -1,5 +1,5 @@ { - "schemaId": "workflow/unit/runtime/runtime-item", + "$id": "workflow/unit/runtime/runtime-item", "$schema": "http://json-schema.org/draft-04/schema#", "title": "runtime item schema", "oneOf": [ diff --git a/schema/workflow/unit/runtime/runtime_items.json b/schema/workflow/unit/runtime/runtime_items.json index 4eb6d3e2d..111b62b8a 100644 --- a/schema/workflow/unit/runtime/runtime_items.json +++ b/schema/workflow/unit/runtime/runtime_items.json @@ -1,5 +1,5 @@ { - "schemaId": "workflow/unit/runtime/runtime-items", + "$id": "workflow/unit/runtime/runtime-items", "$schema": "http://json-schema.org/draft-04/schema#", "title": "runtime items schema (pre-/post-processors, monitors, results", "type": "object", diff --git a/src/js/esse/index.js b/src/js/esse/index.js index 87e2fa45e..923807f70 100644 --- a/src/js/esse/index.js +++ b/src/js/esse/index.js @@ -14,7 +14,7 @@ export class ESSE { } getSchemaById(schemaId) { - return this.schemas.find((schema) => schema.schemaId === schemaId); + return this.schemas.find((schema) => schema.$id === schemaId); } /** @@ -30,6 +30,7 @@ export class ESSE { buildGlobalSchema() { return { + $id: "esse-global-schema", $schema: "http://json-schema.org/draft-04/schema#", title: "Global schema", type: "object", diff --git a/src/js/esse/schemaUtils.js b/src/js/esse/schemaUtils.js index edc21e53a..d7f4c8adf 100644 --- a/src/js/esse/schemaUtils.js +++ b/src/js/esse/schemaUtils.js @@ -29,15 +29,15 @@ export function makeFlatSchemaRef(schemaId) { export function buildSchemaDefinitions(originalSchemas) { const schemas = originalSchemas.map((schema) => { return mapObjectDeep(schema, (value) => { - if (typeof value === "object" && value.schemaId) { - return makeFlatSchemaRef(value.schemaId); + if (typeof value === "object" && value.$id) { + return makeFlatSchemaRef(value.$id); } if (typeof value === "object" && value.$ref) { - // assume value.$ref is a schemaId + // assume value.$ref is a $id return makeFlatSchemaRef(value.$ref); } }); }); - return keyBy(schemas, ({ schemaId }) => makeFlatSchemaKey(schemaId)); + return keyBy(schemas, ({ $id }) => makeFlatSchemaKey($id)); } diff --git a/src/js/esse/tests/validate.js b/src/js/esse/tests/validate.js index fbe064353..ebd933649 100644 --- a/src/js/esse/tests/validate.js +++ b/src/js/esse/tests/validate.js @@ -34,7 +34,7 @@ describe("validate all examples", () => { describe("schema titles must be unique or empty", () => { const repeatedSchemaTitles = Object.entries(groupBy(esse.schemas, "title")) .filter(([title, groupedValues]) => title !== "undefined" && groupedValues.length > 1) - .map(([title, groupedValues]) => [title, groupedValues.map(({ schemaId }) => schemaId)]); + .map(([title, groupedValues]) => [title, groupedValues.map(({ $id }) => $id)]); console.log(repeatedSchemaTitles); diff --git a/src/js/scripts/setSchemaIds.mjs b/src/js/scripts/setSchemaIds.mjs index 21ea4491c..4484a8576 100644 --- a/src/js/scripts/setSchemaIds.mjs +++ b/src/js/scripts/setSchemaIds.mjs @@ -26,7 +26,7 @@ await walkDir(SCHEMA_DIR, async (filePath) => { } const fileContents = await fs.readFile(filePath); - const { schemaId: oldSchemaId, ...schema } = JSON.parse(fileContents); + const { $id: oldSchemaId, ...schema } = JSON.parse(fileContents); const schemaId = filePath.replace(SCHEMA_DIR, "").replace(".json", "").replace(/_/g, "-"); const newContent = JSON.stringify({ schemaId, ...schema }, null, " "); From 63246e3c19bccc6427f54d13ea650b0e855cc118 Mon Sep 17 00:00:00 2001 From: Sean Warren Date: Fri, 18 Aug 2023 16:01:42 -0700 Subject: [PATCH 119/135] docs: README.md updated --- README.md | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index 2f4b206eb..4f686ff30 100644 --- a/README.md +++ b/README.md @@ -106,6 +106,11 @@ If one wishes to add a new unit functional to that list, please - edit the [prototype file](schema/models_directory/pb/qm/dft/dft_unit_functionals_proto.json) and - generate a new list of unit functional by running python tests, for example (via `generate_dft_unit_functionals()` from the [esse.functionals](src/py/esse/functionals.py) python module). +### A word on properties +A tag is included in the schema comments on the fields in [property schemas](schema/models_directory). `isGenerative:true` is used to demark fields which are used to generate user input schemas. +- On simple properties requiring no additional information, only the `name` field is tagged, as in [`pressure`](schema/properties_directory/scalar/pressure.json). +- On properties allowing more user customization, additional fields may be tagged, as in [`file_content`](schema/properties_directory/non-scalar/file_content.json) + ## Tests Execute the following command from the root directory of this repository to run the tests. The script will run both Javascript and Python tests in which examples are validated against the corresponding schemas. @@ -132,4 +137,3 @@ This repository is an [open-source](LICENSE.md) work-in-progress and we welcome 2: [CateCom: A Practical Data-Centric Approach to Categorization of Computational Models](https://pubs.acs.org/doi/abs/10.1021/acs.jcim.2c00112) 3: [GitHub Standard Fork & Pull Request Workflow](https://gist.github.com/Chaser324/ce0505fbed06b947d962) - From bb9d1134fa87cb8105e7ecaed83656ce37d324b3 Mon Sep 17 00:00:00 2001 From: Sean Warren Date: Thu, 24 Aug 2023 17:02:57 -0700 Subject: [PATCH 120/135] feat: flags removed from all names --- schema/properties_directory/elemental/atomic_radius.json | 3 +-- schema/properties_directory/elemental/electronegativity.json | 3 +-- .../properties_directory/elemental/ionization_potential.json | 3 +-- .../non-scalar/average_potential_profile.json | 3 +-- schema/properties_directory/non-scalar/band_gaps.json | 3 +-- schema/properties_directory/non-scalar/band_structure.json | 3 +-- .../non-scalar/charge_density_profile.json | 3 +-- schema/properties_directory/non-scalar/density_of_states.json | 3 +-- schema/properties_directory/non-scalar/file_content.json | 3 +-- schema/properties_directory/non-scalar/phonon_dispersions.json | 3 +-- schema/properties_directory/non-scalar/phonon_dos.json | 3 +-- schema/properties_directory/non-scalar/potential_profile.json | 3 +-- .../non-scalar/reaction_energy_profile.json | 3 +-- schema/properties_directory/non-scalar/stress_tensor.json | 3 +-- .../non-scalar/total_energy_contributions.json | 3 +-- .../properties_directory/non-scalar/vibrational_spectrum.json | 3 +-- schema/properties_directory/scalar/electron_affinity.json | 3 +-- schema/properties_directory/scalar/fermi_energy.json | 3 +-- schema/properties_directory/scalar/formation_energy.json | 3 +-- schema/properties_directory/scalar/ionization_potential.json | 3 +-- schema/properties_directory/scalar/pressure.json | 3 +-- .../properties_directory/scalar/reaction_energy_barrier.json | 3 +-- schema/properties_directory/scalar/surface_energy.json | 3 +-- schema/properties_directory/scalar/total_energy.json | 3 +-- schema/properties_directory/scalar/total_force.json | 3 +-- schema/properties_directory/scalar/valence_band_offset.json | 3 +-- schema/properties_directory/scalar/zero_point_energy.json | 3 +-- schema/properties_directory/structural/atomic_forces.json | 3 +-- .../structural/basis/atomic_constraints.json | 3 +-- .../structural/basis/atomic_coordinates.json | 3 +-- schema/properties_directory/structural/density.json | 3 +-- schema/properties_directory/structural/elemental_ratio.json | 3 +-- schema/properties_directory/structural/inchi.json | 3 +-- schema/properties_directory/structural/inchi_key.json | 3 +-- schema/properties_directory/structural/lattice.json | 3 +-- schema/properties_directory/structural/magnetic_moments.json | 3 +-- schema/properties_directory/structural/p-norm.json | 3 +-- .../structural/patterns/functional_group.json | 3 +-- schema/properties_directory/structural/patterns/ring.json | 3 +-- .../properties_directory/structural/patterns/special_bond.json | 3 +-- schema/properties_directory/structural/symmetry.json | 3 +-- schema/properties_directory/structural/volume.json | 3 +-- .../properties_directory/workflow/convergence/electronic.json | 3 +-- schema/properties_directory/workflow/convergence/ionic.json | 3 +-- 44 files changed, 44 insertions(+), 88 deletions(-) diff --git a/schema/properties_directory/elemental/atomic_radius.json b/schema/properties_directory/elemental/atomic_radius.json index 4328f6dcc..0e040784b 100644 --- a/schema/properties_directory/elemental/atomic_radius.json +++ b/schema/properties_directory/elemental/atomic_radius.json @@ -12,8 +12,7 @@ "name": { "enum": [ "atomic_radius" - ], - "$comment": "isGenerative:true" + ] }, "units": { "$ref": "../../definitions/units.json#/length" diff --git a/schema/properties_directory/elemental/electronegativity.json b/schema/properties_directory/elemental/electronegativity.json index 2c28bc56b..db7ee5dda 100644 --- a/schema/properties_directory/elemental/electronegativity.json +++ b/schema/properties_directory/elemental/electronegativity.json @@ -12,8 +12,7 @@ "name": { "enum": [ "electronegativity" - ], - "$comment": "isGenerative:true" + ] } } } diff --git a/schema/properties_directory/elemental/ionization_potential.json b/schema/properties_directory/elemental/ionization_potential.json index d279c421c..791ca12f9 100644 --- a/schema/properties_directory/elemental/ionization_potential.json +++ b/schema/properties_directory/elemental/ionization_potential.json @@ -12,8 +12,7 @@ "name": { "enum": [ "ionization_potential" - ], - "$comment": "isGenerative:true" + ] }, "units": { "$ref": "../../definitions/units.json#/energy" diff --git a/schema/properties_directory/non-scalar/average_potential_profile.json b/schema/properties_directory/non-scalar/average_potential_profile.json index 501588f9f..51f70fd40 100644 --- a/schema/properties_directory/non-scalar/average_potential_profile.json +++ b/schema/properties_directory/non-scalar/average_potential_profile.json @@ -35,8 +35,7 @@ "name": { "enum": [ "average_potential_profile" - ], - "$comment": "isGenerative:true" + ] } } } diff --git a/schema/properties_directory/non-scalar/band_gaps.json b/schema/properties_directory/non-scalar/band_gaps.json index f469b681c..591a064dd 100644 --- a/schema/properties_directory/non-scalar/band_gaps.json +++ b/schema/properties_directory/non-scalar/band_gaps.json @@ -7,8 +7,7 @@ "name": { "enum": [ "band_gaps" - ], - "$comment": "isGenerative:true" + ] }, "values": { "type": "array", diff --git a/schema/properties_directory/non-scalar/band_structure.json b/schema/properties_directory/non-scalar/band_structure.json index c3dc74e0f..d4605b1f0 100644 --- a/schema/properties_directory/non-scalar/band_structure.json +++ b/schema/properties_directory/non-scalar/band_structure.json @@ -35,8 +35,7 @@ "name": { "enum": [ "band_structure" - ], - "$comment": "isGenerative:true" + ] }, "spin": { "description": "spin of each band", diff --git a/schema/properties_directory/non-scalar/charge_density_profile.json b/schema/properties_directory/non-scalar/charge_density_profile.json index 9b53f1ce2..21195c654 100644 --- a/schema/properties_directory/non-scalar/charge_density_profile.json +++ b/schema/properties_directory/non-scalar/charge_density_profile.json @@ -32,8 +32,7 @@ "name": { "enum": [ "charge_density_profile" - ], - "$comment": "isGenerative:true" + ] } } } diff --git a/schema/properties_directory/non-scalar/density_of_states.json b/schema/properties_directory/non-scalar/density_of_states.json index 8250a5ca7..52b7a0273 100644 --- a/schema/properties_directory/non-scalar/density_of_states.json +++ b/schema/properties_directory/non-scalar/density_of_states.json @@ -36,8 +36,7 @@ "name": { "enum": [ "density_of_states" - ], - "$comment": "isGenerative:true" + ] }, "legend": { "items": { diff --git a/schema/properties_directory/non-scalar/file_content.json b/schema/properties_directory/non-scalar/file_content.json index f26f1dd5b..ae4c55e10 100644 --- a/schema/properties_directory/non-scalar/file_content.json +++ b/schema/properties_directory/non-scalar/file_content.json @@ -11,8 +11,7 @@ "name": { "enum": [ "file_content" - ], - "$comment": "isGenerative:true" + ] }, "filetype": { "description": "What kind of file this is, e.g. image / text", diff --git a/schema/properties_directory/non-scalar/phonon_dispersions.json b/schema/properties_directory/non-scalar/phonon_dispersions.json index 3d69ed9c9..d4e1eb808 100644 --- a/schema/properties_directory/non-scalar/phonon_dispersions.json +++ b/schema/properties_directory/non-scalar/phonon_dispersions.json @@ -35,8 +35,7 @@ "name": { "enum": [ "phonon_dispersions" - ], - "$comment": "isGenerative:true" + ] } } } diff --git a/schema/properties_directory/non-scalar/phonon_dos.json b/schema/properties_directory/non-scalar/phonon_dos.json index 3386f1966..23d48fb8d 100644 --- a/schema/properties_directory/non-scalar/phonon_dos.json +++ b/schema/properties_directory/non-scalar/phonon_dos.json @@ -36,8 +36,7 @@ "name": { "enum": [ "phonon_dos" - ], - "$comment": "isGenerative:true" + ] } } } diff --git a/schema/properties_directory/non-scalar/potential_profile.json b/schema/properties_directory/non-scalar/potential_profile.json index 404037d67..08189167c 100644 --- a/schema/properties_directory/non-scalar/potential_profile.json +++ b/schema/properties_directory/non-scalar/potential_profile.json @@ -32,8 +32,7 @@ "name": { "enum": [ "potential_profile" - ], - "$comment": "isGenerative:true" + ] } } } diff --git a/schema/properties_directory/non-scalar/reaction_energy_profile.json b/schema/properties_directory/non-scalar/reaction_energy_profile.json index 12e690bcb..7b059ad28 100644 --- a/schema/properties_directory/non-scalar/reaction_energy_profile.json +++ b/schema/properties_directory/non-scalar/reaction_energy_profile.json @@ -32,8 +32,7 @@ "name": { "enum": [ "reaction_energy_profile" - ], - "$comment": "isGenerative:true" + ] } } } diff --git a/schema/properties_directory/non-scalar/stress_tensor.json b/schema/properties_directory/non-scalar/stress_tensor.json index 7ec6275dc..4bbbbbc74 100644 --- a/schema/properties_directory/non-scalar/stress_tensor.json +++ b/schema/properties_directory/non-scalar/stress_tensor.json @@ -9,8 +9,7 @@ "name": { "enum": [ "stress_tensor" - ], - "$comment": "isGenerative:true" + ] }, "units": { "$ref": "../../definitions/units.json#/pressure" diff --git a/schema/properties_directory/non-scalar/total_energy_contributions.json b/schema/properties_directory/non-scalar/total_energy_contributions.json index 695aa16c6..411d27db7 100644 --- a/schema/properties_directory/non-scalar/total_energy_contributions.json +++ b/schema/properties_directory/non-scalar/total_energy_contributions.json @@ -202,8 +202,7 @@ "name": { "enum": [ "total_energy_contributions" - ], - "$comment": "isGenerative:true" + ] }, "units": { "$ref": "../../definitions/units.json#/energy" diff --git a/schema/properties_directory/non-scalar/vibrational_spectrum.json b/schema/properties_directory/non-scalar/vibrational_spectrum.json index d43632f02..0f857cbef 100644 --- a/schema/properties_directory/non-scalar/vibrational_spectrum.json +++ b/schema/properties_directory/non-scalar/vibrational_spectrum.json @@ -39,8 +39,7 @@ "name": { "enum": [ "vibrational_spectrum" - ], - "$comment": "isGenerative:true" + ] } } } diff --git a/schema/properties_directory/scalar/electron_affinity.json b/schema/properties_directory/scalar/electron_affinity.json index f97b944e6..c954efaea 100644 --- a/schema/properties_directory/scalar/electron_affinity.json +++ b/schema/properties_directory/scalar/electron_affinity.json @@ -11,8 +11,7 @@ "name": { "enum": [ "electron_affinity" - ], - "$comment": "isGenerative:true" + ] } } } diff --git a/schema/properties_directory/scalar/fermi_energy.json b/schema/properties_directory/scalar/fermi_energy.json index d63391b06..532c57869 100644 --- a/schema/properties_directory/scalar/fermi_energy.json +++ b/schema/properties_directory/scalar/fermi_energy.json @@ -11,8 +11,7 @@ "name": { "enum": [ "fermi_energy" - ], - "$comment": "isGenerative:true" + ] } } } diff --git a/schema/properties_directory/scalar/formation_energy.json b/schema/properties_directory/scalar/formation_energy.json index a1d879954..3ee62aba7 100644 --- a/schema/properties_directory/scalar/formation_energy.json +++ b/schema/properties_directory/scalar/formation_energy.json @@ -11,8 +11,7 @@ "name": { "enum": [ "formation_energy" - ], - "$comment": "isGenerative:true" + ] } } } diff --git a/schema/properties_directory/scalar/ionization_potential.json b/schema/properties_directory/scalar/ionization_potential.json index 5f9e8464a..b96e5a36b 100644 --- a/schema/properties_directory/scalar/ionization_potential.json +++ b/schema/properties_directory/scalar/ionization_potential.json @@ -11,8 +11,7 @@ "name": { "enum": [ "ionization_potential" - ], - "$comment": "isGenerative:true" + ] } } } diff --git a/schema/properties_directory/scalar/pressure.json b/schema/properties_directory/scalar/pressure.json index 37b70c915..981a9d1c7 100644 --- a/schema/properties_directory/scalar/pressure.json +++ b/schema/properties_directory/scalar/pressure.json @@ -12,8 +12,7 @@ "name": { "enum": [ "pressure" - ], - "$comment": "isGenerative:true" + ] }, "units": { "$ref": "../../definitions/units.json#/pressure" diff --git a/schema/properties_directory/scalar/reaction_energy_barrier.json b/schema/properties_directory/scalar/reaction_energy_barrier.json index 72cd7fd5c..b444991f4 100644 --- a/schema/properties_directory/scalar/reaction_energy_barrier.json +++ b/schema/properties_directory/scalar/reaction_energy_barrier.json @@ -11,8 +11,7 @@ "name": { "enum": [ "reaction_energy_barrier" - ], - "$comment": "isGenerative:true" + ] } } } diff --git a/schema/properties_directory/scalar/surface_energy.json b/schema/properties_directory/scalar/surface_energy.json index 0f4842ef8..51fd6b211 100644 --- a/schema/properties_directory/scalar/surface_energy.json +++ b/schema/properties_directory/scalar/surface_energy.json @@ -11,8 +11,7 @@ "name": { "enum": [ "surface_energy" - ], - "$comment": "isGenerative:true" + ] } } } diff --git a/schema/properties_directory/scalar/total_energy.json b/schema/properties_directory/scalar/total_energy.json index b0f4ccc6e..cbf20a611 100644 --- a/schema/properties_directory/scalar/total_energy.json +++ b/schema/properties_directory/scalar/total_energy.json @@ -11,8 +11,7 @@ "name": { "enum": [ "total_energy" - ], - "$comment": "isGenerative:true" + ] } } } diff --git a/schema/properties_directory/scalar/total_force.json b/schema/properties_directory/scalar/total_force.json index c6cfcb8f7..f857b9edf 100644 --- a/schema/properties_directory/scalar/total_force.json +++ b/schema/properties_directory/scalar/total_force.json @@ -11,8 +11,7 @@ "name": { "enum": [ "total_force" - ], - "$comment": "isGenerative:true" + ] }, "units": { "$ref": "../../definitions/units.json#/force" diff --git a/schema/properties_directory/scalar/valence_band_offset.json b/schema/properties_directory/scalar/valence_band_offset.json index 78c752593..e1f273647 100644 --- a/schema/properties_directory/scalar/valence_band_offset.json +++ b/schema/properties_directory/scalar/valence_band_offset.json @@ -11,8 +11,7 @@ "name": { "enum": [ "valence_band_offset" - ], - "$comment": "isGenerative:true" + ] } } } diff --git a/schema/properties_directory/scalar/zero_point_energy.json b/schema/properties_directory/scalar/zero_point_energy.json index 9b195d6f5..af610ab82 100644 --- a/schema/properties_directory/scalar/zero_point_energy.json +++ b/schema/properties_directory/scalar/zero_point_energy.json @@ -11,8 +11,7 @@ "name": { "enum": [ "zero_point_energy" - ], - "$comment": "isGenerative:true" + ] } } } diff --git a/schema/properties_directory/structural/atomic_forces.json b/schema/properties_directory/structural/atomic_forces.json index cf9fd084f..7510577bf 100644 --- a/schema/properties_directory/structural/atomic_forces.json +++ b/schema/properties_directory/structural/atomic_forces.json @@ -7,8 +7,7 @@ "name": { "enum": [ "atomic_forces" - ], - "$comment": "isGenerative:true" + ] }, "values": { "$ref": "../../core/reusable/atomic_vectors.json" diff --git a/schema/properties_directory/structural/basis/atomic_constraints.json b/schema/properties_directory/structural/basis/atomic_constraints.json index 74b13ca1c..c5d2e7ec8 100644 --- a/schema/properties_directory/structural/basis/atomic_constraints.json +++ b/schema/properties_directory/structural/basis/atomic_constraints.json @@ -7,8 +7,7 @@ "name": { "enum": [ "atomic_constraints" - ], - "$comment": "isGenerative:true" + ] }, "values": { "$ref": "../../../core/reusable/atomic_vectors.json" diff --git a/schema/properties_directory/structural/basis/atomic_coordinates.json b/schema/properties_directory/structural/basis/atomic_coordinates.json index 86799821b..8da0ba385 100644 --- a/schema/properties_directory/structural/basis/atomic_coordinates.json +++ b/schema/properties_directory/structural/basis/atomic_coordinates.json @@ -6,8 +6,7 @@ "name": { "enum": [ "atomic_coordinates" - ], - "$comment": "isGenerative:true" + ] }, "values": { "type": "array", diff --git a/schema/properties_directory/structural/density.json b/schema/properties_directory/structural/density.json index 40c41e3af..892529bf4 100644 --- a/schema/properties_directory/structural/density.json +++ b/schema/properties_directory/structural/density.json @@ -11,8 +11,7 @@ "name": { "enum": [ "density" - ], - "$comment": "isGenerative:true" + ] }, "units": { "enum": [ diff --git a/schema/properties_directory/structural/elemental_ratio.json b/schema/properties_directory/structural/elemental_ratio.json index 0b9c15858..d3a864819 100644 --- a/schema/properties_directory/structural/elemental_ratio.json +++ b/schema/properties_directory/structural/elemental_ratio.json @@ -12,8 +12,7 @@ "name": { "enum": [ "elemental_ratio" - ], - "$comment": "isGenerative:true" + ] }, "value": { "type": "number", diff --git a/schema/properties_directory/structural/inchi.json b/schema/properties_directory/structural/inchi.json index 41d9a958f..14ab55d6a 100644 --- a/schema/properties_directory/structural/inchi.json +++ b/schema/properties_directory/structural/inchi.json @@ -11,8 +11,7 @@ "name": { "enum": [ "inchi" - ], - "$comment": "isGenerative:true" + ] } } } diff --git a/schema/properties_directory/structural/inchi_key.json b/schema/properties_directory/structural/inchi_key.json index 736d78dc3..5315e0265 100644 --- a/schema/properties_directory/structural/inchi_key.json +++ b/schema/properties_directory/structural/inchi_key.json @@ -11,8 +11,7 @@ "name": { "enum": [ "inchi_key" - ], - "$comment": "isGenerative:true" + ] } } } diff --git a/schema/properties_directory/structural/lattice.json b/schema/properties_directory/structural/lattice.json index 8fdaff780..8261353b5 100644 --- a/schema/properties_directory/structural/lattice.json +++ b/schema/properties_directory/structural/lattice.json @@ -19,8 +19,7 @@ "name": { "enum": [ "lattice" - ], - "$comment": "isGenerative:true" + ] } } } diff --git a/schema/properties_directory/structural/magnetic_moments.json b/schema/properties_directory/structural/magnetic_moments.json index d0e7ac586..ef643b8ae 100644 --- a/schema/properties_directory/structural/magnetic_moments.json +++ b/schema/properties_directory/structural/magnetic_moments.json @@ -7,8 +7,7 @@ "name": { "enum": [ "magnetic_moments" - ], - "$comment": "isGenerative:true" + ] }, "values": { "$ref": "../../core/reusable/atomic_vectors.json" diff --git a/schema/properties_directory/structural/p-norm.json b/schema/properties_directory/structural/p-norm.json index ff38b7f9e..b08c69588 100644 --- a/schema/properties_directory/structural/p-norm.json +++ b/schema/properties_directory/structural/p-norm.json @@ -12,8 +12,7 @@ "name": { "enum": [ "p-norm" - ], - "$comment": "isGenerative:true" + ] }, "degree": { "type": "integer", diff --git a/schema/properties_directory/structural/patterns/functional_group.json b/schema/properties_directory/structural/patterns/functional_group.json index 8def05f57..c272aa5b0 100644 --- a/schema/properties_directory/structural/patterns/functional_group.json +++ b/schema/properties_directory/structural/patterns/functional_group.json @@ -7,8 +7,7 @@ "name": { "enum": [ "functional_group" - ], - "$comment": "isGenerative:true" + ] }, "atoms": { "allOf": [ diff --git a/schema/properties_directory/structural/patterns/ring.json b/schema/properties_directory/structural/patterns/ring.json index b4ce3937f..8faf9c417 100644 --- a/schema/properties_directory/structural/patterns/ring.json +++ b/schema/properties_directory/structural/patterns/ring.json @@ -7,8 +7,7 @@ "name": { "enum": [ "ring" - ], - "$comment": "isGenerative:true" + ] }, "atoms": { "allOf": [ diff --git a/schema/properties_directory/structural/patterns/special_bond.json b/schema/properties_directory/structural/patterns/special_bond.json index 6092c50e5..96af69f67 100644 --- a/schema/properties_directory/structural/patterns/special_bond.json +++ b/schema/properties_directory/structural/patterns/special_bond.json @@ -8,8 +8,7 @@ "name": { "enum": [ "special_bond" - ], - "$comment": "isGenerative:true" + ] }, "atoms": { "allOf": [ diff --git a/schema/properties_directory/structural/symmetry.json b/schema/properties_directory/structural/symmetry.json index 572caf31d..4d31c89a3 100644 --- a/schema/properties_directory/structural/symmetry.json +++ b/schema/properties_directory/structural/symmetry.json @@ -29,8 +29,7 @@ "name": { "enum": [ "symmetry" - ], - "$comment": "isGenerative:true" + ] } } } diff --git a/schema/properties_directory/structural/volume.json b/schema/properties_directory/structural/volume.json index 7e8474456..183b1b481 100644 --- a/schema/properties_directory/structural/volume.json +++ b/schema/properties_directory/structural/volume.json @@ -11,8 +11,7 @@ "name": { "enum": [ "volume" - ], - "$comment": "isGenerative:true" + ] }, "units": { "enum": [ diff --git a/schema/properties_directory/workflow/convergence/electronic.json b/schema/properties_directory/workflow/convergence/electronic.json index 87d3cbd7e..8e522f11b 100644 --- a/schema/properties_directory/workflow/convergence/electronic.json +++ b/schema/properties_directory/workflow/convergence/electronic.json @@ -6,8 +6,7 @@ "name": { "enum": [ "convergence_electronic" - ], - "$comment": "isGenerative:true" + ] }, "units": { "enum": [ diff --git a/schema/properties_directory/workflow/convergence/ionic.json b/schema/properties_directory/workflow/convergence/ionic.json index 4d37c89df..7b9d6c075 100644 --- a/schema/properties_directory/workflow/convergence/ionic.json +++ b/schema/properties_directory/workflow/convergence/ionic.json @@ -6,8 +6,7 @@ "name": { "enum": [ "convergence_ionic" - ], - "$comment": "isGenerative:true" + ] }, "tolerance": { "description": "for ionic convergence tolerance shows force tolerance" From 5cf9696331dbd16bc09d33f98e7edbb4ada587e5 Mon Sep 17 00:00:00 2001 From: Sean Warren Date: Thu, 24 Aug 2023 17:28:49 -0700 Subject: [PATCH 121/135] docs: README.md updated --- README.md | 11 +++++------ 1 file changed, 5 insertions(+), 6 deletions(-) diff --git a/README.md b/README.md index 4f686ff30..e4c1fa25b 100644 --- a/README.md +++ b/README.md @@ -100,17 +100,16 @@ Note: A list of DFT unit functionals (`dft_unit_functionals.json`) is generated This directory contains Python and Javascript interfaces implementing the functionality to access and validate schemas and examples. -### A word on functionals +### Generative vs Non-generative keys +Generative keys are the fields which allow for user input prior to calculation of the final property values. A flag is included in the schema comments on the fields in [property schemas](schema/properties_directory): `isGenerative:true` marks which fields to use as subschemas in the generation of a user input schema. +- On properties allowing user inputs, additional fields may be tagged, as in [the `file_content` property](schema/properties_directory/non-scalar/file_content.json) + +### Additional The list of DFT unit functionals (`dft_unit_functionals.json`) is currently tracked via [git LFS](https://git-lfs.github.com). If one wishes to add a new unit functional to that list, please - edit the [prototype file](schema/models_directory/pb/qm/dft/dft_unit_functionals_proto.json) and - generate a new list of unit functional by running python tests, for example (via `generate_dft_unit_functionals()` from the [esse.functionals](src/py/esse/functionals.py) python module). -### A word on properties -A tag is included in the schema comments on the fields in [property schemas](schema/models_directory). `isGenerative:true` is used to demark fields which are used to generate user input schemas. -- On simple properties requiring no additional information, only the `name` field is tagged, as in [`pressure`](schema/properties_directory/scalar/pressure.json). -- On properties allowing more user customization, additional fields may be tagged, as in [`file_content`](schema/properties_directory/non-scalar/file_content.json) - ## Tests Execute the following command from the root directory of this repository to run the tests. The script will run both Javascript and Python tests in which examples are validated against the corresponding schemas. From 2b1c378a2e43cd9cde97f0dfeacda8a78c754530 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Mon, 28 Aug 2023 20:55:39 -0700 Subject: [PATCH 122/135] chore: remove dft_unit_functionals.json --- schema/models_directory/pb/qm/dft/dft_unit_functionals.json | 1 - 1 file changed, 1 deletion(-) delete mode 100644 schema/models_directory/pb/qm/dft/dft_unit_functionals.json diff --git a/schema/models_directory/pb/qm/dft/dft_unit_functionals.json b/schema/models_directory/pb/qm/dft/dft_unit_functionals.json deleted file mode 100644 index 2be08455f..000000000 --- a/schema/models_directory/pb/qm/dft/dft_unit_functionals.json +++ /dev/null @@ -1 +0,0 @@ -{"schemaId":"models-directory/pb/qm/dft/dft-unit-functionals","gga":{"oneOf":[{"properties":{"name":{"enum":["PBE"]},"slug":{"enum":["pbe-x"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["srPBE"]},"slug":{"enum":["srpbe-x"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["revPBE"]},"slug":{"enum":["revpbe-x"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["muPBE"]},"slug":{"enum":["mupbe-x"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["wPBE"]},"slug":{"enum":["wpbe-x"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["PBEsol"]},"slug":{"enum":["pbesol-x"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["RPBE"]},"slug":{"enum":["rpbe-x"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["Becke 1986"]},"slug":{"enum":["b86"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["modified B86"]},"slug":{"enum":["mb86"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["Becke 1988"]},"slug":{"enum":["b88"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["srB88"]},"slug":{"enum":["mub88"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["B88 re-fit"]},"slug":{"enum":["optb88"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["AK13"]},"slug":{"enum":["ak13"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["Perdew-Wang 1986"]},"slug":{"enum":["pw86"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["revised PW86"]},"slug":{"enum":["rpw86"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["Perdew-Wang 1991"]},"slug":{"enum":["pw91-x"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["modified PW91"]},"slug":{"enum":["mpw91"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["Gill 1996"]},"slug":{"enum":["g96"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["Handy-Cohen"]},"slug":{"enum":["optx"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["second order GGA"]},"slug":{"enum":["sogga"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["Becke 1997"]},"slug":{"enum":["b97-x"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["short range Becke 1997"]},"slug":{"enum":["srb97"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["PBE"]},"slug":{"enum":["pbe-c"]},"type":{"enum":["correlation"]}}},{"properties":{"name":{"enum":["srPBE"]},"slug":{"enum":["srpbe-c"]},"type":{"enum":["correlation"]}}},{"properties":{"name":{"enum":["PBEsol"]},"slug":{"enum":["pbesol-c"]},"type":{"enum":["correlation"]}}},{"properties":{"name":{"enum":["modified PBE"]},"slug":{"enum":["pbeloc"]},"type":{"enum":["correlation"]}}},{"properties":{"name":{"enum":["one-parameter progressive PBE"]},"slug":{"enum":["pbeop-c"]},"type":{"enum":["correlation"]}}},{"properties":{"name":{"enum":["one-parameter progressive B88"]},"slug":{"enum":["bop-c"]},"type":{"enum":["correlation"]}}},{"properties":{"name":{"enum":["vPBEc or regTPSS"]},"slug":{"enum":["vpbec"]},"type":{"enum":["correlation"]}}},{"properties":{"name":{"enum":["LYP"]},"slug":{"enum":["lyp"]},"type":{"enum":["correlation"]}}},{"properties":{"name":{"enum":["Perdew-Wang 1986"]},"slug":{"enum":["p86"]},"type":{"enum":["correlation"]}}},{"properties":{"name":{"enum":["P86 from VWN5"]},"slug":{"enum":["p86vwn5"]},"type":{"enum":["correlation"]}}},{"properties":{"name":{"enum":["Perdew-Wang 1991"]},"slug":{"enum":["pw91-c"]},"type":{"enum":["correlation"]}}},{"properties":{"name":{"enum":["Becke 1997"]},"slug":{"enum":["b97-c"]},"type":{"enum":["correlation"]}}}]},"lda":{"oneOf":[{"properties":{"name":{"enum":["Slater"]},"slug":{"enum":["slater"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["Perdew-Zunger 1981"]},"slug":{"enum":["pz81"]},"type":{"enum":["correlation"]}}},{"properties":{"name":{"enum":["Perdew-Wang 1992"]},"slug":{"enum":["pw92"]},"type":{"enum":["correlation"]}}},{"properties":{"name":{"enum":["PW92RPA"]},"slug":{"enum":["pw92rpa"]},"type":{"enum":["correlation"]}}},{"properties":{"name":{"enum":["VWN1RPA"]},"slug":{"enum":["vwn1rpa"]},"type":{"enum":["correlation"]}}},{"properties":{"name":{"enum":["VWN1"]},"slug":{"enum":["vwn1"]},"type":{"enum":["correlation"]}}},{"properties":{"name":{"enum":["VWN2"]},"slug":{"enum":["vwn2"]},"type":{"enum":["correlation"]}}},{"properties":{"name":{"enum":["VWN3"]},"slug":{"enum":["vwn3"]},"type":{"enum":["correlation"]}}},{"properties":{"name":{"enum":["VWN4"]},"slug":{"enum":["vwn4"]},"type":{"enum":["correlation"]}}},{"properties":{"name":{"enum":["VWN5"]},"slug":{"enum":["vwn5"]},"type":{"enum":["correlation"]}}},{"properties":{"name":{"enum":["Liu-Parr"]},"slug":{"enum":["liu-parr"]},"type":{"enum":["correlation"]}}},{"properties":{"name":{"enum":["Proynov-Kong 2009"]},"slug":{"enum":["pk09"]},"type":{"enum":["correlation"]}}},{"properties":{"name":{"enum":["Wigner"]},"slug":{"enum":["wigner"]},"type":{"enum":["correlation"]}}}]},"mgga":{"oneOf":[{"properties":{"name":{"enum":["TPSS"]},"slug":{"enum":["tpss-x"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["revised TPSS"]},"slug":{"enum":["revtpss-x"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["one-parameter TPSS"]},"slug":{"enum":["modtpss"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["oTPSS"]},"slug":{"enum":["otpss-x"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["regularized TPSS"]},"slug":{"enum":["regtpss"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["BLOC"]},"slug":{"enum":["bloc"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["PBE-GX"]},"slug":{"enum":["pbegx"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["Perdew-Kurt-Zupan-Blaha"]},"slug":{"enum":["pkzb-x"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["SCAN"]},"slug":{"enum":["scan-x"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["Tao-Mo"]},"slug":{"enum":["tm-x"]},"type":{"enum":["exchange"]}}},{"properties":{"name":{"enum":["TPSS"]},"slug":{"enum":["tpss-c"]},"type":{"enum":["correlation"]}}},{"properties":{"name":{"enum":["revTPSS"]},"slug":{"enum":["revtpss-c"]},"type":{"enum":["correlation"]}}},{"properties":{"name":{"enum":["TPSSloc"]},"slug":{"enum":["tpssloc"]},"type":{"enum":["correlation"]}}},{"properties":{"name":{"enum":["oTPSS"]},"slug":{"enum":["otpss-c"]},"type":{"enum":["correlation"]}}},{"properties":{"name":{"enum":["Becke 1995"]},"slug":{"enum":["B95"]},"type":{"enum":["correlation"]}}},{"properties":{"name":{"enum":["Proynov-Kong 2006"]},"slug":{"enum":["pk06"]},"type":{"enum":["correlation"]}}},{"properties":{"name":{"enum":["Perdew-Kurt-Zupan-Blaha"]},"slug":{"enum":["pkzb-c"]},"type":{"enum":["correlation"]}}},{"properties":{"name":{"enum":["SCAN"]},"slug":{"enum":["scan-c"]},"type":{"enum":["correlation"]}}},{"properties":{"name":{"enum":["Tao-Mo"]},"slug":{"enum":["tm-c"]},"type":{"enum":["correlation"]}}}]},"nonLocalCorrelation":{"oneOf":[{"properties":{"name":{"enum":["VV10"]},"slug":{"enum":["vv10"]},"type":{"enum":["non-local correlation"]}}},{"properties":{"name":{"enum":["rVV10"]},"slug":{"enum":["rvv10"]},"type":{"enum":["non-local correlation"]}}}]}} From a622303e010c36f003d5bf8d3d2260d7767bdabd Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Tue, 29 Aug 2023 09:44:17 -0700 Subject: [PATCH 123/135] chore: resolve schema title conflicts --- schema/legacy/model.json | 2 +- schema/methods_category/mathematical/regression.json | 2 +- schema/model.json | 2 +- schema/models_category/st/det/ml.json | 2 +- schema/models_category/st/det/ml/re.json | 2 +- schema/models_directory/double_hybrid.json | 2 +- 6 files changed, 6 insertions(+), 6 deletions(-) diff --git a/schema/legacy/model.json b/schema/legacy/model.json index 093860a5c..2605899c4 100644 --- a/schema/legacy/model.json +++ b/schema/legacy/model.json @@ -1,7 +1,7 @@ { "schemaId": "legacy/model", "$schema": "http://json-schema.org/draft-04/schema#", - "title": "model schema (base)", + "title": "base model", "properties": { "type": { "description": "general type of the model, eg. `dft`", diff --git a/schema/methods_category/mathematical/regression.json b/schema/methods_category/mathematical/regression.json index 077bb9712..340d39aa7 100644 --- a/schema/methods_category/mathematical/regression.json +++ b/schema/methods_category/mathematical/regression.json @@ -1,7 +1,7 @@ { "schemaId": "methods-category/mathematical/regression", "$schema": "http://json-schema.org/draft-04/schema#", - "title": "linear methods schema", + "title": "linear methods category schema", "allOf": [ { "$ref": "../../core/reusable/categories.json" diff --git a/schema/model.json b/schema/model.json index c44fee631..77d7ea4c4 100644 --- a/schema/model.json +++ b/schema/model.json @@ -1,7 +1,7 @@ { "schemaId": "model", "$schema": "http://json-schema.org/draft-04/schema#", - "title": "model schema (base)", + "title": "categorized base model", "allOf": [ { "$ref": "model/model_without_method.json" diff --git a/schema/models_category/st/det/ml.json b/schema/models_category/st/det/ml.json index 3f9ea1597..eb88b7a1f 100644 --- a/schema/models_category/st/det/ml.json +++ b/schema/models_category/st/det/ml.json @@ -1,7 +1,7 @@ { "schemaId": "models-category/st/det/ml", "$schema": "http://json-schema.org/draft-04/schema#", - "title": "machine learning model schema", + "title": "machine learning model category schema", "allOf": [ { "$ref": "../det.json" diff --git a/schema/models_category/st/det/ml/re.json b/schema/models_category/st/det/ml/re.json index 838551368..3201aa837 100644 --- a/schema/models_category/st/det/ml/re.json +++ b/schema/models_category/st/det/ml/re.json @@ -1,7 +1,7 @@ { "schemaId": "models-category/st/det/ml/re", "$schema": "http://json-schema.org/draft-04/schema#", - "title": "regression model schema", + "title": "regression model category schema", "allOf": [ { "$ref": "../ml.json" diff --git a/schema/models_directory/double_hybrid.json b/schema/models_directory/double_hybrid.json index 5df907f9a..ca8141f66 100644 --- a/schema/models_directory/double_hybrid.json +++ b/schema/models_directory/double_hybrid.json @@ -1,7 +1,7 @@ { "schemaId": "models-directory/double-hybrid", "$schema": "http://json-schema.org/draft-04/schema#", - "title": "Hybrid functional model schema", + "title": "Double hybrid functional model schema", "allOf": [ { "$ref": "../model/model_without_method.json" From 7eb8f309f4070308a895d9e0a96d916959d4ffcd Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Tue, 29 Aug 2023 09:46:17 -0700 Subject: [PATCH 124/135] chore: add schema titles --- schema/model/mixins/dft/double_hybrid_functional.json | 1 + schema/model/mixins/dft/gga_functional.json | 1 + schema/model/mixins/dft/hybrid_functional.json | 1 + schema/model/mixins/dft/lda_functional.json | 1 + schema/model/mixins/dft/mgga_functional.json | 1 + schema/model/mixins/dispersion_correction.json | 1 + schema/model/mixins/hubbard.json | 1 + schema/model/mixins/spin_orbit_coupling.json | 1 + schema/model/mixins/spin_polarization.json | 1 + schema/models_category/pb.json | 1 + schema/models_category/st.json | 1 + schema/models_category/st/det.json | 1 + 12 files changed, 12 insertions(+) diff --git a/schema/model/mixins/dft/double_hybrid_functional.json b/schema/model/mixins/dft/double_hybrid_functional.json index 085a2ca0d..d998e8077 100644 --- a/schema/model/mixins/dft/double_hybrid_functional.json +++ b/schema/model/mixins/dft/double_hybrid_functional.json @@ -1,6 +1,7 @@ { "schemaId": "model/mixins/dft/double-hybrid-functional", "$schema": "http://json-schema.org/draft-04/schema#", + "title": "Double hybrid functional mixin", "type": "object", "properties": { "functional": { diff --git a/schema/model/mixins/dft/gga_functional.json b/schema/model/mixins/dft/gga_functional.json index ab3c4c852..55233d262 100644 --- a/schema/model/mixins/dft/gga_functional.json +++ b/schema/model/mixins/dft/gga_functional.json @@ -1,6 +1,7 @@ { "schemaId": "model/mixins/dft/gga-functional", "$schema": "http://json-schema.org/draft-04/schema#", + "title": "GGA functional mixin", "type": "object", "properties": { "functional": { diff --git a/schema/model/mixins/dft/hybrid_functional.json b/schema/model/mixins/dft/hybrid_functional.json index 01859741b..4fa9b4b97 100644 --- a/schema/model/mixins/dft/hybrid_functional.json +++ b/schema/model/mixins/dft/hybrid_functional.json @@ -1,6 +1,7 @@ { "schemaId": "model/mixins/dft/hybrid-functional", "$schema": "http://json-schema.org/draft-04/schema#", + "title": "Hybrid functional mixin", "type": "object", "properties": { "functional": { diff --git a/schema/model/mixins/dft/lda_functional.json b/schema/model/mixins/dft/lda_functional.json index bef7fc71a..641621cf7 100644 --- a/schema/model/mixins/dft/lda_functional.json +++ b/schema/model/mixins/dft/lda_functional.json @@ -1,6 +1,7 @@ { "schemaId": "model/mixins/dft/lda-functional", "$schema": "http://json-schema.org/draft-04/schema#", + "title": "LDA functional mixin", "type": "object", "properties": { "functional": { diff --git a/schema/model/mixins/dft/mgga_functional.json b/schema/model/mixins/dft/mgga_functional.json index 5433ceb2e..e7b557d10 100644 --- a/schema/model/mixins/dft/mgga_functional.json +++ b/schema/model/mixins/dft/mgga_functional.json @@ -1,6 +1,7 @@ { "schemaId": "model/mixins/dft/mgga-functional", "$schema": "http://json-schema.org/draft-04/schema#", + "title": "Meta-GGA functional mixin", "type": "object", "properties": { "functional": { diff --git a/schema/model/mixins/dispersion_correction.json b/schema/model/mixins/dispersion_correction.json index 10a4fb0e6..999c46450 100644 --- a/schema/model/mixins/dispersion_correction.json +++ b/schema/model/mixins/dispersion_correction.json @@ -1,6 +1,7 @@ { "schemaId": "model/mixins/dispersion-correction", "$schema": "http://json-schema.org/draft-04/schema#", + "title": "Dispersion correction mixin", "type": "object", "properties": { "dispersionCorrection": { diff --git a/schema/model/mixins/hubbard.json b/schema/model/mixins/hubbard.json index 0f0bc2e1b..23f74863e 100644 --- a/schema/model/mixins/hubbard.json +++ b/schema/model/mixins/hubbard.json @@ -1,6 +1,7 @@ { "schemaId": "model/mixins/hubbard", "$schema": "http://json-schema.org/draft-04/schema#", + "title": "Hubbard model mixin", "type": "object", "properties": { "hubbardType": { diff --git a/schema/model/mixins/spin_orbit_coupling.json b/schema/model/mixins/spin_orbit_coupling.json index 6de6c413c..d3b5a31e3 100644 --- a/schema/model/mixins/spin_orbit_coupling.json +++ b/schema/model/mixins/spin_orbit_coupling.json @@ -1,6 +1,7 @@ { "schemaId": "model/mixins/spin-orbit-coupling", "$schema": "http://json-schema.org/draft-04/schema#", + "title": "Spin-orbit coupling mixin", "type": "object", "properties": { "spinOrbitCoupling": { diff --git a/schema/model/mixins/spin_polarization.json b/schema/model/mixins/spin_polarization.json index be39bf8ca..fd39cef55 100644 --- a/schema/model/mixins/spin_polarization.json +++ b/schema/model/mixins/spin_polarization.json @@ -1,6 +1,7 @@ { "schemaId": "model/mixins/spin-polarization", "$schema": "http://json-schema.org/draft-04/schema#", + "title": "Spin-polarization mixin", "type": "object", "properties": { "spinPolarization": { diff --git a/schema/models_category/pb.json b/schema/models_category/pb.json index 38eb03b42..56e5f6138 100644 --- a/schema/models_category/pb.json +++ b/schema/models_category/pb.json @@ -1,6 +1,7 @@ { "schemaId": "models-category/pb", "$schema": "http://json-schema.org/draft-04/schema#", + "title": "physics-based model category schema", "allOf": [ { "$ref": "../core/reusable/categories.json" diff --git a/schema/models_category/st.json b/schema/models_category/st.json index f3e641094..dfeea60b1 100644 --- a/schema/models_category/st.json +++ b/schema/models_category/st.json @@ -1,6 +1,7 @@ { "schemaId": "models-category/st", "$schema": "http://json-schema.org/draft-04/schema#", + "title": "statistical model category schema", "allOf": [ { "$ref": "../core/reusable/categories.json" diff --git a/schema/models_category/st/det.json b/schema/models_category/st/det.json index c7aedc142..afbfbbeb0 100644 --- a/schema/models_category/st/det.json +++ b/schema/models_category/st/det.json @@ -1,6 +1,7 @@ { "schemaId": "models-category/st/det", "$schema": "http://json-schema.org/draft-04/schema#", + "title": "deterministic model category schema", "allOf": [ { "$ref": "../st.json" From 0cb09653f54368e41dcf00f8c2c10b886f907b90 Mon Sep 17 00:00:00 2001 From: Kostiantyn Dvornik Date: Wed, 30 Aug 2023 15:12:11 +0300 Subject: [PATCH 125/135] chore: merge latest dev --- schema/workflow/scope.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/schema/workflow/scope.json b/schema/workflow/scope.json index 5b694e2e1..36ea8132e 100644 --- a/schema/workflow/scope.json +++ b/schema/workflow/scope.json @@ -1,5 +1,5 @@ { - "schemaId": "workflow/scope", + "$id": "workflow/scope", "$schema": "http://json-schema.org/draft-04/schema#", "title": "workflow scope schema", "type": "object", From 7dc452d9feb4febd317f33c566d371e90ba58f57 Mon Sep 17 00:00:00 2001 From: Kostiantyn Dvornik Date: Wed, 30 Aug 2023 16:08:55 +0300 Subject: [PATCH 126/135] chore: python schemaId => --- src/py/esse/__init__.py | 2 +- src/py/esse/utils.py | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/py/esse/__init__.py b/src/py/esse/__init__.py index 963b5b2da..94d3d5e5a 100644 --- a/src/py/esse/__init__.py +++ b/src/py/esse/__init__.py @@ -24,7 +24,7 @@ def __init__(self): self.examples = EXAMPLES def get_schema_by_id(self, schemaId): - return next((s for s in SCHEMAS if s.get("schemaId") == schemaId), None) + return next((s for s in SCHEMAS if s.get("$id") == schemaId), None) def validate(self, example, schema): """ diff --git a/src/py/esse/utils.py b/src/py/esse/utils.py index d676d7c26..0e592fb2a 100644 --- a/src/py/esse/utils.py +++ b/src/py/esse/utils.py @@ -102,8 +102,8 @@ def set_schema_id(path_): content = read_json_file(path_) if not content.get("$schema"): return # do not add ID to non-schema files - if content.get("schemaId"): - del content["schemaId"] + if content.get("$id"): + del content["$id"] schema_id = slugify(path_.replace("{}/".format(SCHEMAS_DIR), "").replace(".json", "")) content = OrderedDict(list(OrderedDict({"schemaId": schema_id}).items()) + list(content.items())) dump_json_file(path_, content, False) From 905a1742b725bdfd9cde3ce970c25ae4bfedede6 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 30 Aug 2023 12:45:38 -0700 Subject: [PATCH 127/135] chore: replace schemaId --- schema/core/primitive/group_info.json | 2 +- schema/core/primitive/linked_list.json | 2 +- schema/core/primitive/linked_list/base_node.json | 2 +- schema/core/primitive/linked_list/named_node.json | 2 +- schema/core/primitive/linked_list/named_node_in_group.json | 2 +- schema/core/primitive/linked_list/node_with_type.json | 2 +- schema/core/reusable/categories.json | 2 +- schema/core/reusable/category_path.json | 2 +- schema/legacy/method.json | 2 +- schema/legacy/model.json | 2 +- schema/method/unit_method.json | 2 +- schema/methods_category/mathematical/diff.json | 2 +- schema/methods_category/mathematical/diff/enum_options.json | 2 +- schema/methods_category/mathematical/diff/fd.json | 2 +- schema/methods_category/mathematical/discr.json | 2 +- schema/methods_category/mathematical/discr/enum_options.json | 2 +- schema/methods_category/mathematical/discr/mesh.json | 2 +- .../methods_category/mathematical/discr/mesh/enum_options.json | 2 +- schema/methods_category/mathematical/discr/mesh/hybrid.json | 2 +- schema/methods_category/mathematical/discr/mesh/nstruct.json | 2 +- schema/methods_category/mathematical/discr/mesh/struct.json | 2 +- .../mathematical/discr/mesh/struct/cartesian.json | 2 +- .../mathematical/discr/mesh/struct/enum_options.json | 2 +- schema/methods_category/mathematical/enum_options.json | 2 +- schema/methods_category/mathematical/fapprx.json | 2 +- schema/methods_category/mathematical/fapprx/basisexp.json | 2 +- schema/methods_category/mathematical/fapprx/enum_options.json | 2 +- schema/methods_category/mathematical/fapprx/ipol.json | 2 +- .../methods_category/mathematical/fapprx/ipol/enum_options.json | 2 +- schema/methods_category/mathematical/fapprx/ipol/lin.json | 2 +- schema/methods_category/mathematical/fapprx/ipol/poly.json | 2 +- schema/methods_category/mathematical/fapprx/ipol/spline.json | 2 +- schema/methods_category/mathematical/intgr.json | 2 +- schema/methods_category/mathematical/intgr/analytic.json | 2 +- .../mathematical/intgr/analytic/enum_options.json | 2 +- schema/methods_category/mathematical/intgr/analytic/volume.json | 2 +- schema/methods_category/mathematical/intgr/diffeq.json | 2 +- .../mathematical/intgr/diffeq/enum_options.json | 2 +- schema/methods_category/mathematical/intgr/diffeq/order1.json | 2 +- schema/methods_category/mathematical/intgr/diffeq/order2.json | 2 +- schema/methods_category/mathematical/intgr/enum_options.json | 2 +- schema/methods_category/mathematical/intgr/numquad.json | 2 +- .../mathematical/intgr/numquad/enum_options.json | 2 +- schema/methods_category/mathematical/intgr/numquad/gauss.json | 2 +- schema/methods_category/mathematical/intgr/numquad/newcot.json | 2 +- schema/methods_category/mathematical/intgr/transf.json | 2 +- .../mathematical/intgr/transf/enum_options.json | 2 +- schema/methods_category/mathematical/intgr/transf/fourier.json | 2 +- schema/methods_category/mathematical/linalg.json | 2 +- schema/methods_category/mathematical/linalg/dcomp.json | 2 +- schema/methods_category/mathematical/linalg/diag.json | 2 +- schema/methods_category/mathematical/linalg/diag/davidson.json | 2 +- .../methods_category/mathematical/linalg/diag/enum_options.json | 2 +- schema/methods_category/mathematical/linalg/enum_options.json | 2 +- schema/methods_category/mathematical/linalg/lintra.json | 2 +- schema/methods_category/mathematical/linalg/matf.json | 2 +- schema/methods_category/mathematical/opt.json | 2 +- schema/methods_category/mathematical/opt/diff.json | 2 +- schema/methods_category/mathematical/opt/diff/bracket.json | 2 +- schema/methods_category/mathematical/opt/diff/enum_options.json | 2 +- schema/methods_category/mathematical/opt/diff/local.json | 2 +- schema/methods_category/mathematical/opt/diff/order1.json | 2 +- schema/methods_category/mathematical/opt/diff/order2.json | 2 +- schema/methods_category/mathematical/opt/diff/ordern.json | 2 +- schema/methods_category/mathematical/opt/diff/ordern/cg.json | 2 +- .../mathematical/opt/diff/ordern/enum_options.json | 2 +- schema/methods_category/mathematical/opt/enum_options.json | 2 +- schema/methods_category/mathematical/opt/ndiff.json | 2 +- schema/methods_category/mathematical/opt/ndiff/direct.json | 2 +- .../methods_category/mathematical/opt/ndiff/enum_options.json | 2 +- schema/methods_category/mathematical/opt/ndiff/pop.json | 2 +- schema/methods_category/mathematical/opt/ndiff/stoch.json | 2 +- schema/methods_category/mathematical/opt/root.json | 2 +- schema/methods_category/mathematical/opt/root/bracket.json | 2 +- schema/methods_category/mathematical/opt/root/enum_options.json | 2 +- schema/methods_category/mathematical/opt/root/iter.json | 2 +- schema/methods_category/mathematical/regression.json | 2 +- schema/methods_category/physical/enum_options.json | 2 +- schema/methods_category/physical/qm.json | 2 +- schema/methods_category/physical/qm/enum_options.json | 2 +- schema/methods_category/physical/qm/wf.json | 2 +- schema/methods_category/physical/qm/wf/ao.json | 2 +- schema/methods_category/physical/qm/wf/ao/dunning.json | 2 +- schema/methods_category/physical/qm/wf/ao/other.json | 2 +- schema/methods_category/physical/qm/wf/ao/pople.json | 2 +- schema/methods_category/physical/qm/wf/enum_options.json | 2 +- schema/methods_category/physical/qm/wf/psp.json | 2 +- schema/methods_category/physical/qm/wf/pw.json | 2 +- schema/methods_category/physical/qm/wf/smearing.json | 2 +- schema/methods_category/physical/qm/wf/tetrahedron.json | 2 +- schema/methods_directory/mathematical/cg.json | 2 +- schema/methods_directory/mathematical/davidson.json | 2 +- schema/methods_directory/mathematical/regression.json | 2 +- schema/methods_directory/mathematical/regression/data.json | 2 +- schema/methods_directory/mathematical/regression/precision.json | 2 +- schema/methods_directory/physical/ao/dunning.json | 2 +- schema/methods_directory/physical/ao/enum_options.json | 2 +- schema/methods_directory/physical/ao/other.json | 2 +- schema/methods_directory/physical/ao/pople.json | 2 +- schema/methods_directory/physical/psp.json | 2 +- schema/methods_directory/physical/psp/file.json | 2 +- schema/methods_directory/physical/pw.json | 2 +- schema/methods_directory/physical/smearing.json | 2 +- schema/methods_directory/physical/tetrahedron.json | 2 +- schema/model/mixins/dft/double_hybrid_functional.json | 2 +- schema/model/mixins/dft/enum_options.json | 2 +- schema/model/mixins/dft/gga_functional.json | 2 +- schema/model/mixins/dft/hybrid_functional.json | 2 +- schema/model/mixins/dft/lda_functional.json | 2 +- schema/model/mixins/dft/mgga_functional.json | 2 +- schema/model/mixins/dispersion_correction.json | 2 +- schema/model/mixins/enum_options.json | 2 +- schema/model/mixins/hubbard.json | 2 +- schema/model/mixins/spin_orbit_coupling.json | 2 +- schema/model/mixins/spin_polarization.json | 2 +- schema/model/model_without_method.json | 2 +- schema/models_category/enum_options.json | 2 +- schema/models_category/pb.json | 2 +- schema/models_category/pb/enum_options.json | 2 +- schema/models_category/pb/qm.json | 2 +- schema/models_category/pb/qm/abin.json | 2 +- schema/models_category/pb/qm/abin/enum_options.json | 2 +- schema/models_category/pb/qm/abin/gw.json | 2 +- schema/models_category/pb/qm/dft.json | 2 +- schema/models_category/pb/qm/dft/enum_options.json | 2 +- schema/models_category/pb/qm/dft/ksdft.json | 2 +- schema/models_category/pb/qm/dft/ksdft/double_hybrid.json | 2 +- schema/models_category/pb/qm/dft/ksdft/enum_options.json | 2 +- schema/models_category/pb/qm/dft/ksdft/gga.json | 2 +- schema/models_category/pb/qm/dft/ksdft/hybrid.json | 2 +- schema/models_category/pb/qm/dft/ksdft/lda.json | 2 +- schema/models_category/pb/qm/dft/ksdft/mgga.json | 2 +- schema/models_category/pb/qm/enum_options.json | 2 +- schema/models_category/pb/qm/semp.json | 2 +- schema/models_category/st.json | 2 +- schema/models_category/st/det.json | 2 +- schema/models_category/st/det/enum_options.json | 2 +- schema/models_category/st/det/ml.json | 2 +- schema/models_category/st/det/ml/enum_options.json | 2 +- schema/models_category/st/det/ml/re.json | 2 +- schema/models_category/st/enum_options.json | 2 +- schema/models_directory/double_hybrid.json | 2 +- schema/models_directory/gga.json | 2 +- schema/models_directory/gw.json | 2 +- schema/models_directory/hybrid.json | 2 +- schema/models_directory/lda.json | 2 +- schema/models_directory/mgga.json | 2 +- schema/models_directory/re.json | 2 +- 148 files changed, 148 insertions(+), 148 deletions(-) diff --git a/schema/core/primitive/group_info.json b/schema/core/primitive/group_info.json index 2bcb79351..8cde6c22f 100644 --- a/schema/core/primitive/group_info.json +++ b/schema/core/primitive/group_info.json @@ -1,5 +1,5 @@ { - "schemaId": "core/primitive/group-info", + "$id": "core/primitive/group-info", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Group info schema for nodes in a graph", "type": "object", diff --git a/schema/core/primitive/linked_list.json b/schema/core/primitive/linked_list.json index 0791c5854..30e1de6dd 100644 --- a/schema/core/primitive/linked_list.json +++ b/schema/core/primitive/linked_list.json @@ -1,5 +1,5 @@ { - "schemaId": "core/primitive/linked-list", + "$id": "core/primitive/linked-list", "$schema": "http://json-schema.org/draft-04/schema#", "title": "linked list schema", "type": "array", diff --git a/schema/core/primitive/linked_list/base_node.json b/schema/core/primitive/linked_list/base_node.json index 0f354b8b9..e2700f460 100644 --- a/schema/core/primitive/linked_list/base_node.json +++ b/schema/core/primitive/linked_list/base_node.json @@ -1,5 +1,5 @@ { - "schemaId": "core/primitive/linked-list/base-node", + "$id": "core/primitive/linked-list/base-node", "$schema": "http://json-schema.org/draft-04/schema#", "title": "basic node schema (linked list)", "type": "object", diff --git a/schema/core/primitive/linked_list/named_node.json b/schema/core/primitive/linked_list/named_node.json index d654b32d7..97eb2e639 100644 --- a/schema/core/primitive/linked_list/named_node.json +++ b/schema/core/primitive/linked_list/named_node.json @@ -1,5 +1,5 @@ { - "schemaId": "core/primitive/linked-list/named-node", + "$id": "core/primitive/linked-list/named-node", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Named node schema", "type": "object", diff --git a/schema/core/primitive/linked_list/named_node_in_group.json b/schema/core/primitive/linked_list/named_node_in_group.json index 3ff11e618..9c9d0a165 100644 --- a/schema/core/primitive/linked_list/named_node_in_group.json +++ b/schema/core/primitive/linked_list/named_node_in_group.json @@ -1,5 +1,5 @@ { - "schemaId": "core/primitive/linked-list/named-node-in-group", + "$id": "core/primitive/linked-list/named-node-in-group", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Named node in group schema", "type": "object", diff --git a/schema/core/primitive/linked_list/node_with_type.json b/schema/core/primitive/linked_list/node_with_type.json index 4cb773e7b..88253bd54 100644 --- a/schema/core/primitive/linked_list/node_with_type.json +++ b/schema/core/primitive/linked_list/node_with_type.json @@ -1,5 +1,5 @@ { - "schemaId": "core/primitive/linked-list/node-with-type", + "$id": "core/primitive/linked-list/node-with-type", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Typed node schema", "type": "object", diff --git a/schema/core/reusable/categories.json b/schema/core/reusable/categories.json index c6b9f7c00..2e4e70259 100644 --- a/schema/core/reusable/categories.json +++ b/schema/core/reusable/categories.json @@ -1,5 +1,5 @@ { - "schemaId": "core/reusable/categories", + "$id": "core/reusable/categories", "$schema": "http://json-schema.org/draft-04/schema#", "title": "categories schema", "description": "Used to categorize entities such as models and methods", diff --git a/schema/core/reusable/category_path.json b/schema/core/reusable/category_path.json index cf9230286..98910836a 100644 --- a/schema/core/reusable/category_path.json +++ b/schema/core/reusable/category_path.json @@ -1,5 +1,5 @@ { - "schemaId": "core/reusable/category-path", + "$id": "core/reusable/category-path", "$schema": "http://json-schema.org/draft-04/schema#", "title": "category path schema", "description": "TODO: Use regex once schema draft version has been updated", diff --git a/schema/legacy/method.json b/schema/legacy/method.json index 9c782265a..d61116744 100644 --- a/schema/legacy/method.json +++ b/schema/legacy/method.json @@ -1,5 +1,5 @@ { - "schemaId": "legacy/method", + "$id": "legacy/method", "$schema": "http://json-schema.org/draft-04/schema#", "title": "method schema (base)", "properties": { diff --git a/schema/legacy/model.json b/schema/legacy/model.json index 2605899c4..8fb31ae29 100644 --- a/schema/legacy/model.json +++ b/schema/legacy/model.json @@ -1,5 +1,5 @@ { - "schemaId": "legacy/model", + "$id": "legacy/model", "$schema": "http://json-schema.org/draft-04/schema#", "title": "base model", "properties": { diff --git a/schema/method/unit_method.json b/schema/method/unit_method.json index 17bc7d5e0..413078901 100644 --- a/schema/method/unit_method.json +++ b/schema/method/unit_method.json @@ -1,5 +1,5 @@ { - "schemaId": "method/unit-method", + "$id": "method/unit-method", "$schema": "http://json-schema.org/draft-04/schema#", "title": "unit method schema (base)", "allOf": [ diff --git a/schema/methods_category/mathematical/diff.json b/schema/methods_category/mathematical/diff.json index 4dac857af..e431fd5ed 100644 --- a/schema/methods_category/mathematical/diff.json +++ b/schema/methods_category/mathematical/diff.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/diff", + "$id": "methods-category/mathematical/diff", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Numerical differentiation category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/diff/enum_options.json b/schema/methods_category/mathematical/diff/enum_options.json index ecb0deb5e..c89fca955 100644 --- a/schema/methods_category/mathematical/diff/enum_options.json +++ b/schema/methods_category/mathematical/diff/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/diff/enum-options", + "$id": "methods-category/mathematical/diff/enum-options", "finiteDifference": { "enum": [ "fd" diff --git a/schema/methods_category/mathematical/diff/fd.json b/schema/methods_category/mathematical/diff/fd.json index a257ca780..9014f9215 100644 --- a/schema/methods_category/mathematical/diff/fd.json +++ b/schema/methods_category/mathematical/diff/fd.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/diff/fd", + "$id": "methods-category/mathematical/diff/fd", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Finite difference method category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/discr.json b/schema/methods_category/mathematical/discr.json index 562de4474..4a27cc025 100644 --- a/schema/methods_category/mathematical/discr.json +++ b/schema/methods_category/mathematical/discr.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/discr", + "$id": "methods-category/mathematical/discr", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Discretization category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/discr/enum_options.json b/schema/methods_category/mathematical/discr/enum_options.json index 5fb61a3d8..03a19c3b4 100644 --- a/schema/methods_category/mathematical/discr/enum_options.json +++ b/schema/methods_category/mathematical/discr/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/discr/enum-options", + "$id": "methods-category/mathematical/discr/enum-options", "meshing": { "enum": [ "mesh" diff --git a/schema/methods_category/mathematical/discr/mesh.json b/schema/methods_category/mathematical/discr/mesh.json index 09f15c817..db7b0edff 100644 --- a/schema/methods_category/mathematical/discr/mesh.json +++ b/schema/methods_category/mathematical/discr/mesh.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/discr/mesh", + "$id": "methods-category/mathematical/discr/mesh", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Meshing method category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/discr/mesh/enum_options.json b/schema/methods_category/mathematical/discr/mesh/enum_options.json index f4eac8d13..9500e4a7c 100644 --- a/schema/methods_category/mathematical/discr/mesh/enum_options.json +++ b/schema/methods_category/mathematical/discr/mesh/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/discr/mesh/enum-options", + "$id": "methods-category/mathematical/discr/mesh/enum-options", "hybridMesh": { "enum": [ "hybrid" diff --git a/schema/methods_category/mathematical/discr/mesh/hybrid.json b/schema/methods_category/mathematical/discr/mesh/hybrid.json index 7d5222fb9..a6c36da69 100644 --- a/schema/methods_category/mathematical/discr/mesh/hybrid.json +++ b/schema/methods_category/mathematical/discr/mesh/hybrid.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/discr/mesh/hybrid", + "$id": "methods-category/mathematical/discr/mesh/hybrid", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Hybrid meshing category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/discr/mesh/nstruct.json b/schema/methods_category/mathematical/discr/mesh/nstruct.json index 11321ee5f..deadd73b8 100644 --- a/schema/methods_category/mathematical/discr/mesh/nstruct.json +++ b/schema/methods_category/mathematical/discr/mesh/nstruct.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/discr/mesh/nstruct", + "$id": "methods-category/mathematical/discr/mesh/nstruct", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Unstructured meshing category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/discr/mesh/struct.json b/schema/methods_category/mathematical/discr/mesh/struct.json index 7a69bb012..fe557c7f4 100644 --- a/schema/methods_category/mathematical/discr/mesh/struct.json +++ b/schema/methods_category/mathematical/discr/mesh/struct.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/discr/mesh/struct", + "$id": "methods-category/mathematical/discr/mesh/struct", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Structured meshing category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/discr/mesh/struct/cartesian.json b/schema/methods_category/mathematical/discr/mesh/struct/cartesian.json index 50ca924ec..5481f392a 100644 --- a/schema/methods_category/mathematical/discr/mesh/struct/cartesian.json +++ b/schema/methods_category/mathematical/discr/mesh/struct/cartesian.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/discr/mesh/struct/cartesian", + "$id": "methods-category/mathematical/discr/mesh/struct/cartesian", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Cartesian grid schema", "allOf": [ diff --git a/schema/methods_category/mathematical/discr/mesh/struct/enum_options.json b/schema/methods_category/mathematical/discr/mesh/struct/enum_options.json index c4c356865..904925d78 100644 --- a/schema/methods_category/mathematical/discr/mesh/struct/enum_options.json +++ b/schema/methods_category/mathematical/discr/mesh/struct/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/discr/mesh/struct/enum-options", + "$id": "methods-category/mathematical/discr/mesh/struct/enum-options", "cartesian": { "enum": [ "cartesian" diff --git a/schema/methods_category/mathematical/enum_options.json b/schema/methods_category/mathematical/enum_options.json index 0000c391f..799b8f33f 100644 --- a/schema/methods_category/mathematical/enum_options.json +++ b/schema/methods_category/mathematical/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/enum-options", + "$id": "methods-category/mathematical/enum-options", "differentiation": { "enum": [ "diff" diff --git a/schema/methods_category/mathematical/fapprx.json b/schema/methods_category/mathematical/fapprx.json index 330f4c791..59061f63c 100644 --- a/schema/methods_category/mathematical/fapprx.json +++ b/schema/methods_category/mathematical/fapprx.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/fapprx", + "$id": "methods-category/mathematical/fapprx", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Unstructured meshing category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/fapprx/basisexp.json b/schema/methods_category/mathematical/fapprx/basisexp.json index e12c60b67..8c3f35cfc 100644 --- a/schema/methods_category/mathematical/fapprx/basisexp.json +++ b/schema/methods_category/mathematical/fapprx/basisexp.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/fapprx/basisexp", + "$id": "methods-category/mathematical/fapprx/basisexp", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Basis expansion category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/fapprx/enum_options.json b/schema/methods_category/mathematical/fapprx/enum_options.json index 39fa92e14..129afa921 100644 --- a/schema/methods_category/mathematical/fapprx/enum_options.json +++ b/schema/methods_category/mathematical/fapprx/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/fapprx/enum-options", + "$id": "methods-category/mathematical/fapprx/enum-options", "basisExpansion": { "enum": [ "basisExp" diff --git a/schema/methods_category/mathematical/fapprx/ipol.json b/schema/methods_category/mathematical/fapprx/ipol.json index 979c71674..91b278720 100644 --- a/schema/methods_category/mathematical/fapprx/ipol.json +++ b/schema/methods_category/mathematical/fapprx/ipol.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/fapprx/ipol", + "$id": "methods-category/mathematical/fapprx/ipol", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Interpolation category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/fapprx/ipol/enum_options.json b/schema/methods_category/mathematical/fapprx/ipol/enum_options.json index af38a7096..2a814d0ce 100644 --- a/schema/methods_category/mathematical/fapprx/ipol/enum_options.json +++ b/schema/methods_category/mathematical/fapprx/ipol/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/fapprx/ipol/enum-options", + "$id": "methods-category/mathematical/fapprx/ipol/enum-options", "linear": { "enum": [ "lin" diff --git a/schema/methods_category/mathematical/fapprx/ipol/lin.json b/schema/methods_category/mathematical/fapprx/ipol/lin.json index c96b87066..8bc03134b 100644 --- a/schema/methods_category/mathematical/fapprx/ipol/lin.json +++ b/schema/methods_category/mathematical/fapprx/ipol/lin.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/fapprx/ipol/lin", + "$id": "methods-category/mathematical/fapprx/ipol/lin", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Linear interpolation category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/fapprx/ipol/poly.json b/schema/methods_category/mathematical/fapprx/ipol/poly.json index 6cb78da7e..961ab855c 100644 --- a/schema/methods_category/mathematical/fapprx/ipol/poly.json +++ b/schema/methods_category/mathematical/fapprx/ipol/poly.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/fapprx/ipol/poly", + "$id": "methods-category/mathematical/fapprx/ipol/poly", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Polynomial interpolation category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/fapprx/ipol/spline.json b/schema/methods_category/mathematical/fapprx/ipol/spline.json index 39774727d..5ff2d501c 100644 --- a/schema/methods_category/mathematical/fapprx/ipol/spline.json +++ b/schema/methods_category/mathematical/fapprx/ipol/spline.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/fapprx/ipol/spline", + "$id": "methods-category/mathematical/fapprx/ipol/spline", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Spline interpolation category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/intgr.json b/schema/methods_category/mathematical/intgr.json index 9ff778ddf..9cd996fc7 100644 --- a/schema/methods_category/mathematical/intgr.json +++ b/schema/methods_category/mathematical/intgr.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/intgr", + "$id": "methods-category/mathematical/intgr", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Integration category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/intgr/analytic.json b/schema/methods_category/mathematical/intgr/analytic.json index e8e59c288..6d48d8abc 100644 --- a/schema/methods_category/mathematical/intgr/analytic.json +++ b/schema/methods_category/mathematical/intgr/analytic.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/intgr/analytic", + "$id": "methods-category/mathematical/intgr/analytic", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Analytic integral category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/intgr/analytic/enum_options.json b/schema/methods_category/mathematical/intgr/analytic/enum_options.json index ab28b4fc5..06b25e6d7 100644 --- a/schema/methods_category/mathematical/intgr/analytic/enum_options.json +++ b/schema/methods_category/mathematical/intgr/analytic/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/intgr/analytic/enum-options", + "$id": "methods-category/mathematical/intgr/analytic/enum-options", "volume": { "enum": [ "volume" diff --git a/schema/methods_category/mathematical/intgr/analytic/volume.json b/schema/methods_category/mathematical/intgr/analytic/volume.json index 19eea8b4e..ba4a1dd12 100644 --- a/schema/methods_category/mathematical/intgr/analytic/volume.json +++ b/schema/methods_category/mathematical/intgr/analytic/volume.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/intgr/analytic/volume", + "$id": "methods-category/mathematical/intgr/analytic/volume", "$schema": "http://json-schema.org/draft-04/schema#", "description": "analytic volume integral category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/intgr/diffeq.json b/schema/methods_category/mathematical/intgr/diffeq.json index e234fe54a..c547e617a 100644 --- a/schema/methods_category/mathematical/intgr/diffeq.json +++ b/schema/methods_category/mathematical/intgr/diffeq.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/intgr/diffeq", + "$id": "methods-category/mathematical/intgr/diffeq", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Methods for the numerical integration of differential equations", "allOf": [ diff --git a/schema/methods_category/mathematical/intgr/diffeq/enum_options.json b/schema/methods_category/mathematical/intgr/diffeq/enum_options.json index ad7b0cd63..3df16bcd7 100644 --- a/schema/methods_category/mathematical/intgr/diffeq/enum_options.json +++ b/schema/methods_category/mathematical/intgr/diffeq/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/intgr/diffeq/enum-options", + "$id": "methods-category/mathematical/intgr/diffeq/enum-options", "firstOrder": { "enum": [ "order1" diff --git a/schema/methods_category/mathematical/intgr/diffeq/order1.json b/schema/methods_category/mathematical/intgr/diffeq/order1.json index cbd5de2cc..9e26cab5f 100644 --- a/schema/methods_category/mathematical/intgr/diffeq/order1.json +++ b/schema/methods_category/mathematical/intgr/diffeq/order1.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/intgr/diffeq/order1", + "$id": "methods-category/mathematical/intgr/diffeq/order1", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Categories for the numerical integration of differential equations", "allOf": [ diff --git a/schema/methods_category/mathematical/intgr/diffeq/order2.json b/schema/methods_category/mathematical/intgr/diffeq/order2.json index 6ad4aa5be..3f3fd3fd5 100644 --- a/schema/methods_category/mathematical/intgr/diffeq/order2.json +++ b/schema/methods_category/mathematical/intgr/diffeq/order2.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/intgr/diffeq/order2", + "$id": "methods-category/mathematical/intgr/diffeq/order2", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Categories for the numerical integration of differential equations", "allOf": [ diff --git a/schema/methods_category/mathematical/intgr/enum_options.json b/schema/methods_category/mathematical/intgr/enum_options.json index 9f240656e..0a63ef8cd 100644 --- a/schema/methods_category/mathematical/intgr/enum_options.json +++ b/schema/methods_category/mathematical/intgr/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/intgr/enum-options", + "$id": "methods-category/mathematical/intgr/enum-options", "analytic": { "enum": [ "analytic" diff --git a/schema/methods_category/mathematical/intgr/numquad.json b/schema/methods_category/mathematical/intgr/numquad.json index 4589b64c9..d124cc10f 100644 --- a/schema/methods_category/mathematical/intgr/numquad.json +++ b/schema/methods_category/mathematical/intgr/numquad.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/intgr/numquad", + "$id": "methods-category/mathematical/intgr/numquad", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Methods for the numerical quadrature", "allOf": [ diff --git a/schema/methods_category/mathematical/intgr/numquad/enum_options.json b/schema/methods_category/mathematical/intgr/numquad/enum_options.json index a1ae63821..46d46ba5a 100644 --- a/schema/methods_category/mathematical/intgr/numquad/enum_options.json +++ b/schema/methods_category/mathematical/intgr/numquad/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/intgr/numquad/enum-options", + "$id": "methods-category/mathematical/intgr/numquad/enum-options", "gaussQuadrature": { "enum": [ "gauss" diff --git a/schema/methods_category/mathematical/intgr/numquad/gauss.json b/schema/methods_category/mathematical/intgr/numquad/gauss.json index 4cba648f6..bc59a43cc 100644 --- a/schema/methods_category/mathematical/intgr/numquad/gauss.json +++ b/schema/methods_category/mathematical/intgr/numquad/gauss.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/intgr/numquad/gauss", + "$id": "methods-category/mathematical/intgr/numquad/gauss", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Gaussian quadrature rules", "allOf": [ diff --git a/schema/methods_category/mathematical/intgr/numquad/newcot.json b/schema/methods_category/mathematical/intgr/numquad/newcot.json index de86a461c..1820f899b 100644 --- a/schema/methods_category/mathematical/intgr/numquad/newcot.json +++ b/schema/methods_category/mathematical/intgr/numquad/newcot.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/intgr/numquad/newcot", + "$id": "methods-category/mathematical/intgr/numquad/newcot", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Newton-Cotes quadrature rules", "allOf": [ diff --git a/schema/methods_category/mathematical/intgr/transf.json b/schema/methods_category/mathematical/intgr/transf.json index fe4a42162..8e383734c 100644 --- a/schema/methods_category/mathematical/intgr/transf.json +++ b/schema/methods_category/mathematical/intgr/transf.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/intgr/transf", + "$id": "methods-category/mathematical/intgr/transf", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Integral transform methods", "allOf": [ diff --git a/schema/methods_category/mathematical/intgr/transf/enum_options.json b/schema/methods_category/mathematical/intgr/transf/enum_options.json index 7306da34d..7e2c9e0c4 100644 --- a/schema/methods_category/mathematical/intgr/transf/enum_options.json +++ b/schema/methods_category/mathematical/intgr/transf/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/intgr/transf/enum-options", + "$id": "methods-category/mathematical/intgr/transf/enum-options", "fourierTransformation": { "enum": [ "fourier" diff --git a/schema/methods_category/mathematical/intgr/transf/fourier.json b/schema/methods_category/mathematical/intgr/transf/fourier.json index 88b18e18f..40818d61d 100644 --- a/schema/methods_category/mathematical/intgr/transf/fourier.json +++ b/schema/methods_category/mathematical/intgr/transf/fourier.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/intgr/transf/fourier", + "$id": "methods-category/mathematical/intgr/transf/fourier", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Fourier transform methods", "allOf": [ diff --git a/schema/methods_category/mathematical/linalg.json b/schema/methods_category/mathematical/linalg.json index 7cb419d69..259bbf5f3 100644 --- a/schema/methods_category/mathematical/linalg.json +++ b/schema/methods_category/mathematical/linalg.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/linalg", + "$id": "methods-category/mathematical/linalg", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Linear Algebra category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/linalg/dcomp.json b/schema/methods_category/mathematical/linalg/dcomp.json index d1a1f06bc..4a21d38ec 100644 --- a/schema/methods_category/mathematical/linalg/dcomp.json +++ b/schema/methods_category/mathematical/linalg/dcomp.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/linalg/dcomp", + "$id": "methods-category/mathematical/linalg/dcomp", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Matrix decomposition methods", "allOf": [ diff --git a/schema/methods_category/mathematical/linalg/diag.json b/schema/methods_category/mathematical/linalg/diag.json index f7cca4941..86f2607b8 100644 --- a/schema/methods_category/mathematical/linalg/diag.json +++ b/schema/methods_category/mathematical/linalg/diag.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/linalg/diag", + "$id": "methods-category/mathematical/linalg/diag", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Matrix diagonalization methods", "allOf": [ diff --git a/schema/methods_category/mathematical/linalg/diag/davidson.json b/schema/methods_category/mathematical/linalg/diag/davidson.json index 61919bb13..aa3e629f0 100644 --- a/schema/methods_category/mathematical/linalg/diag/davidson.json +++ b/schema/methods_category/mathematical/linalg/diag/davidson.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/linalg/diag/davidson", + "$id": "methods-category/mathematical/linalg/diag/davidson", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Davidson diagonalization method", "allOf": [ diff --git a/schema/methods_category/mathematical/linalg/diag/enum_options.json b/schema/methods_category/mathematical/linalg/diag/enum_options.json index cf0e67a8f..0841f8511 100644 --- a/schema/methods_category/mathematical/linalg/diag/enum_options.json +++ b/schema/methods_category/mathematical/linalg/diag/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/linalg/diag/enum-options", + "$id": "methods-category/mathematical/linalg/diag/enum-options", "davidson": { "enum": [ "davidson" diff --git a/schema/methods_category/mathematical/linalg/enum_options.json b/schema/methods_category/mathematical/linalg/enum_options.json index db5255352..428b75d12 100644 --- a/schema/methods_category/mathematical/linalg/enum_options.json +++ b/schema/methods_category/mathematical/linalg/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/linalg/enum-options", + "$id": "methods-category/mathematical/linalg/enum-options", "decomposition": { "enum": [ "dcomp" diff --git a/schema/methods_category/mathematical/linalg/lintra.json b/schema/methods_category/mathematical/linalg/lintra.json index 6cfee070f..1dd05a2fa 100644 --- a/schema/methods_category/mathematical/linalg/lintra.json +++ b/schema/methods_category/mathematical/linalg/lintra.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/linalg/lintra", + "$id": "methods-category/mathematical/linalg/lintra", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Linear transformation methods", "allOf": [ diff --git a/schema/methods_category/mathematical/linalg/matf.json b/schema/methods_category/mathematical/linalg/matf.json index ade852ac5..470216b65 100644 --- a/schema/methods_category/mathematical/linalg/matf.json +++ b/schema/methods_category/mathematical/linalg/matf.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/linalg/matf", + "$id": "methods-category/mathematical/linalg/matf", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Matrix function methods", "allOf": [ diff --git a/schema/methods_category/mathematical/opt.json b/schema/methods_category/mathematical/opt.json index efbb0a9bf..8c74f99c8 100644 --- a/schema/methods_category/mathematical/opt.json +++ b/schema/methods_category/mathematical/opt.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/opt", + "$id": "methods-category/mathematical/opt", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Integration category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/opt/diff.json b/schema/methods_category/mathematical/opt/diff.json index 42d2f4436..5d0b48fa4 100644 --- a/schema/methods_category/mathematical/opt/diff.json +++ b/schema/methods_category/mathematical/opt/diff.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/opt/diff", + "$id": "methods-category/mathematical/opt/diff", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Optimization methods for differentiable functions category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/opt/diff/bracket.json b/schema/methods_category/mathematical/opt/diff/bracket.json index 2d466b2e2..cb562e381 100644 --- a/schema/methods_category/mathematical/opt/diff/bracket.json +++ b/schema/methods_category/mathematical/opt/diff/bracket.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/opt/diff/bracket", + "$id": "methods-category/mathematical/opt/diff/bracket", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Bracket algorithms for the optimization of differentiable functions", "allOf": [ diff --git a/schema/methods_category/mathematical/opt/diff/enum_options.json b/schema/methods_category/mathematical/opt/diff/enum_options.json index 63d16d810..fa8520ff7 100644 --- a/schema/methods_category/mathematical/opt/diff/enum_options.json +++ b/schema/methods_category/mathematical/opt/diff/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/opt/diff/enum-options", + "$id": "methods-category/mathematical/opt/diff/enum-options", "bracketing": { "enum": [ "bracket" diff --git a/schema/methods_category/mathematical/opt/diff/local.json b/schema/methods_category/mathematical/opt/diff/local.json index 83e3d5b1e..deacdfeee 100644 --- a/schema/methods_category/mathematical/opt/diff/local.json +++ b/schema/methods_category/mathematical/opt/diff/local.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/opt/diff/local", + "$id": "methods-category/mathematical/opt/diff/local", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Local descent methods for the optimization of differentiable functions", "allOf": [ diff --git a/schema/methods_category/mathematical/opt/diff/order1.json b/schema/methods_category/mathematical/opt/diff/order1.json index 260ef1f5d..5b9285737 100644 --- a/schema/methods_category/mathematical/opt/diff/order1.json +++ b/schema/methods_category/mathematical/opt/diff/order1.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/opt/diff/order1", + "$id": "methods-category/mathematical/opt/diff/order1", "$schema": "http://json-schema.org/draft-04/schema#", "description": "First order algorithms for the optimization of differentiable functions", "allOf": [ diff --git a/schema/methods_category/mathematical/opt/diff/order2.json b/schema/methods_category/mathematical/opt/diff/order2.json index 18617eb7b..8177bf94a 100644 --- a/schema/methods_category/mathematical/opt/diff/order2.json +++ b/schema/methods_category/mathematical/opt/diff/order2.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/opt/diff/order2", + "$id": "methods-category/mathematical/opt/diff/order2", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Second order algorithms for the optimization of differentiable functions", "allOf": [ diff --git a/schema/methods_category/mathematical/opt/diff/ordern.json b/schema/methods_category/mathematical/opt/diff/ordern.json index b979443f5..0ce4036a6 100644 --- a/schema/methods_category/mathematical/opt/diff/ordern.json +++ b/schema/methods_category/mathematical/opt/diff/ordern.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/opt/diff/ordern", + "$id": "methods-category/mathematical/opt/diff/ordern", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Mixed order and higher order algorithms for the optimization of differentiable functions", "allOf": [ diff --git a/schema/methods_category/mathematical/opt/diff/ordern/cg.json b/schema/methods_category/mathematical/opt/diff/ordern/cg.json index 964a1961e..e21faec44 100644 --- a/schema/methods_category/mathematical/opt/diff/ordern/cg.json +++ b/schema/methods_category/mathematical/opt/diff/ordern/cg.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/opt/diff/ordern/cg", + "$id": "methods-category/mathematical/opt/diff/ordern/cg", "$schema": "http://json-schema.org/draft-04/schema#", "description": "conjugate gradient method schema", "allOf": [ diff --git a/schema/methods_category/mathematical/opt/diff/ordern/enum_options.json b/schema/methods_category/mathematical/opt/diff/ordern/enum_options.json index 18b158946..07f83a785 100644 --- a/schema/methods_category/mathematical/opt/diff/ordern/enum_options.json +++ b/schema/methods_category/mathematical/opt/diff/ordern/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/opt/diff/ordern/enum-options", + "$id": "methods-category/mathematical/opt/diff/ordern/enum-options", "conjugateGradient": { "enum": [ "cg" diff --git a/schema/methods_category/mathematical/opt/enum_options.json b/schema/methods_category/mathematical/opt/enum_options.json index 294e51948..e6f33049a 100644 --- a/schema/methods_category/mathematical/opt/enum_options.json +++ b/schema/methods_category/mathematical/opt/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/opt/enum-options", + "$id": "methods-category/mathematical/opt/enum-options", "differentiable": { "enum": [ "diff" diff --git a/schema/methods_category/mathematical/opt/ndiff.json b/schema/methods_category/mathematical/opt/ndiff.json index aaa091421..ce1cd27ac 100644 --- a/schema/methods_category/mathematical/opt/ndiff.json +++ b/schema/methods_category/mathematical/opt/ndiff.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/opt/ndiff", + "$id": "methods-category/mathematical/opt/ndiff", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Optimization methods for non-differentiable functions category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/opt/ndiff/direct.json b/schema/methods_category/mathematical/opt/ndiff/direct.json index c87e53929..e68900476 100644 --- a/schema/methods_category/mathematical/opt/ndiff/direct.json +++ b/schema/methods_category/mathematical/opt/ndiff/direct.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/opt/ndiff/direct", + "$id": "methods-category/mathematical/opt/ndiff/direct", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Direct algorithms for the optimization of non-differentiable functions category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/opt/ndiff/enum_options.json b/schema/methods_category/mathematical/opt/ndiff/enum_options.json index 75ed6f02f..42fb9eb29 100644 --- a/schema/methods_category/mathematical/opt/ndiff/enum_options.json +++ b/schema/methods_category/mathematical/opt/ndiff/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/opt/ndiff/enum-options", + "$id": "methods-category/mathematical/opt/ndiff/enum-options", "direct": { "enum": [ "direct" diff --git a/schema/methods_category/mathematical/opt/ndiff/pop.json b/schema/methods_category/mathematical/opt/ndiff/pop.json index 327ba9570..6d1ba2380 100644 --- a/schema/methods_category/mathematical/opt/ndiff/pop.json +++ b/schema/methods_category/mathematical/opt/ndiff/pop.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/opt/ndiff/pop", + "$id": "methods-category/mathematical/opt/ndiff/pop", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Population algorithms for the optmization of non-differentiable functions category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/opt/ndiff/stoch.json b/schema/methods_category/mathematical/opt/ndiff/stoch.json index 63400a9ef..65373fc77 100644 --- a/schema/methods_category/mathematical/opt/ndiff/stoch.json +++ b/schema/methods_category/mathematical/opt/ndiff/stoch.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/opt/ndiff/stoch", + "$id": "methods-category/mathematical/opt/ndiff/stoch", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Stochastic algorithms for the optmization of non-differentiable functions category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/opt/root.json b/schema/methods_category/mathematical/opt/root.json index 256fcf026..7a484f62e 100644 --- a/schema/methods_category/mathematical/opt/root.json +++ b/schema/methods_category/mathematical/opt/root.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/opt/root", + "$id": "methods-category/mathematical/opt/root", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Root finding category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/opt/root/bracket.json b/schema/methods_category/mathematical/opt/root/bracket.json index 1aba29e31..611ebaa59 100644 --- a/schema/methods_category/mathematical/opt/root/bracket.json +++ b/schema/methods_category/mathematical/opt/root/bracket.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/opt/root/bracket", + "$id": "methods-category/mathematical/opt/root/bracket", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Bracketing method for finding roots category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/opt/root/enum_options.json b/schema/methods_category/mathematical/opt/root/enum_options.json index 0c41f8206..25ac4326d 100644 --- a/schema/methods_category/mathematical/opt/root/enum_options.json +++ b/schema/methods_category/mathematical/opt/root/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/opt/root/enum-options", + "$id": "methods-category/mathematical/opt/root/enum-options", "iterative": { "enum": [ "iterative" diff --git a/schema/methods_category/mathematical/opt/root/iter.json b/schema/methods_category/mathematical/opt/root/iter.json index 16918f0a1..8acac4393 100644 --- a/schema/methods_category/mathematical/opt/root/iter.json +++ b/schema/methods_category/mathematical/opt/root/iter.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/opt/root/iter", + "$id": "methods-category/mathematical/opt/root/iter", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Iterative method for root finding category schema", "allOf": [ diff --git a/schema/methods_category/mathematical/regression.json b/schema/methods_category/mathematical/regression.json index 340d39aa7..77a0d6378 100644 --- a/schema/methods_category/mathematical/regression.json +++ b/schema/methods_category/mathematical/regression.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/mathematical/regression", + "$id": "methods-category/mathematical/regression", "$schema": "http://json-schema.org/draft-04/schema#", "title": "linear methods category schema", "allOf": [ diff --git a/schema/methods_category/physical/enum_options.json b/schema/methods_category/physical/enum_options.json index eac90fcd4..91bfa1584 100644 --- a/schema/methods_category/physical/enum_options.json +++ b/schema/methods_category/physical/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/physical/enum-options", + "$id": "methods-category/physical/enum-options", "quantumMechanical": { "enum": [ "qm" diff --git a/schema/methods_category/physical/qm.json b/schema/methods_category/physical/qm.json index 3093cf941..2cdfae3bb 100644 --- a/schema/methods_category/physical/qm.json +++ b/schema/methods_category/physical/qm.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/physical/qm", + "$id": "methods-category/physical/qm", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Quantum-Mechanical method category schema", "allOf": [ diff --git a/schema/methods_category/physical/qm/enum_options.json b/schema/methods_category/physical/qm/enum_options.json index b673619ae..03e104cf2 100644 --- a/schema/methods_category/physical/qm/enum_options.json +++ b/schema/methods_category/physical/qm/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/physical/qm/enum-options", + "$id": "methods-category/physical/qm/enum-options", "wavefunction": { "enum": [ "wf" diff --git a/schema/methods_category/physical/qm/wf.json b/schema/methods_category/physical/qm/wf.json index aa9ac9b72..f99d7b0e8 100644 --- a/schema/methods_category/physical/qm/wf.json +++ b/schema/methods_category/physical/qm/wf.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/physical/qm/wf", + "$id": "methods-category/physical/qm/wf", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Methods related to wave functions", "allOf": [ diff --git a/schema/methods_category/physical/qm/wf/ao.json b/schema/methods_category/physical/qm/wf/ao.json index baf660e10..f9430fc03 100644 --- a/schema/methods_category/physical/qm/wf/ao.json +++ b/schema/methods_category/physical/qm/wf/ao.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/physical/qm/wf/ao", + "$id": "methods-category/physical/qm/wf/ao", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Approximating the electronic wave function with a atomic orbital basis", "allOf": [ diff --git a/schema/methods_category/physical/qm/wf/ao/dunning.json b/schema/methods_category/physical/qm/wf/ao/dunning.json index 69ff966f8..4b2e1d12f 100644 --- a/schema/methods_category/physical/qm/wf/ao/dunning.json +++ b/schema/methods_category/physical/qm/wf/ao/dunning.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/physical/qm/wf/ao/dunning", + "$id": "methods-category/physical/qm/wf/ao/dunning", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Dunning correlation-consistent basis set category schema", "allOf": [ diff --git a/schema/methods_category/physical/qm/wf/ao/other.json b/schema/methods_category/physical/qm/wf/ao/other.json index 8583b0b6d..6fd8a3088 100644 --- a/schema/methods_category/physical/qm/wf/ao/other.json +++ b/schema/methods_category/physical/qm/wf/ao/other.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/physical/qm/wf/ao/other", + "$id": "methods-category/physical/qm/wf/ao/other", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Other (neither Pople nor Dunning) basis set category schema", "allOf": [ diff --git a/schema/methods_category/physical/qm/wf/ao/pople.json b/schema/methods_category/physical/qm/wf/ao/pople.json index 48dfe80d4..2f71a0133 100644 --- a/schema/methods_category/physical/qm/wf/ao/pople.json +++ b/schema/methods_category/physical/qm/wf/ao/pople.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/physical/qm/wf/ao/pople", + "$id": "methods-category/physical/qm/wf/ao/pople", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Pople basis set category schema", "allOf": [ diff --git a/schema/methods_category/physical/qm/wf/enum_options.json b/schema/methods_category/physical/qm/wf/enum_options.json index 2a43a9d69..56f2f425c 100644 --- a/schema/methods_category/physical/qm/wf/enum_options.json +++ b/schema/methods_category/physical/qm/wf/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/physical/qm/wf/enum-options", + "$id": "methods-category/physical/qm/wf/enum-options", "planewave": { "enum": [ "pw" diff --git a/schema/methods_category/physical/qm/wf/psp.json b/schema/methods_category/physical/qm/wf/psp.json index 594e17eab..93ef77ea7 100644 --- a/schema/methods_category/physical/qm/wf/psp.json +++ b/schema/methods_category/physical/qm/wf/psp.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/physical/qm/wf/psp", + "$id": "methods-category/physical/qm/wf/psp", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Pseudopotential category schema", "allOf": [ diff --git a/schema/methods_category/physical/qm/wf/pw.json b/schema/methods_category/physical/qm/wf/pw.json index ba880aa8d..da709ce77 100644 --- a/schema/methods_category/physical/qm/wf/pw.json +++ b/schema/methods_category/physical/qm/wf/pw.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/physical/qm/wf/pw", + "$id": "methods-category/physical/qm/wf/pw", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Plane wave catgeory schema", "allOf": [ diff --git a/schema/methods_category/physical/qm/wf/smearing.json b/schema/methods_category/physical/qm/wf/smearing.json index fabd3f042..1a440a832 100644 --- a/schema/methods_category/physical/qm/wf/smearing.json +++ b/schema/methods_category/physical/qm/wf/smearing.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/physical/qm/wf/smearing", + "$id": "methods-category/physical/qm/wf/smearing", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Smearing methods category schema", "description": "Approximating Heaviside step function with smooth function", diff --git a/schema/methods_category/physical/qm/wf/tetrahedron.json b/schema/methods_category/physical/qm/wf/tetrahedron.json index 9043b16dd..50b7aaab3 100644 --- a/schema/methods_category/physical/qm/wf/tetrahedron.json +++ b/schema/methods_category/physical/qm/wf/tetrahedron.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-category/physical/qm/wf/tetrahedron", + "$id": "methods-category/physical/qm/wf/tetrahedron", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Tetrahedron method for Brillouin zone integration category schema ", "allOf": [ diff --git a/schema/methods_directory/mathematical/cg.json b/schema/methods_directory/mathematical/cg.json index 4bd73e39e..6e817b347 100644 --- a/schema/methods_directory/mathematical/cg.json +++ b/schema/methods_directory/mathematical/cg.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/mathematical/cg", + "$id": "methods-directory/mathematical/cg", "$schema": "http://json-schema.org/draft-04/schema#", "description": "conjugate gradient method schema", "allOf": [ diff --git a/schema/methods_directory/mathematical/davidson.json b/schema/methods_directory/mathematical/davidson.json index ad4059d8f..9eef262bc 100644 --- a/schema/methods_directory/mathematical/davidson.json +++ b/schema/methods_directory/mathematical/davidson.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/mathematical/davidson", + "$id": "methods-directory/mathematical/davidson", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Davidson diagonalization method", "allOf": [ diff --git a/schema/methods_directory/mathematical/regression.json b/schema/methods_directory/mathematical/regression.json index b7bf53244..407491c57 100644 --- a/schema/methods_directory/mathematical/regression.json +++ b/schema/methods_directory/mathematical/regression.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/mathematical/regression", + "$id": "methods-directory/mathematical/regression", "$schema": "http://json-schema.org/draft-04/schema#", "title": "linear methods schema", "allOf": [ diff --git a/schema/methods_directory/mathematical/regression/data.json b/schema/methods_directory/mathematical/regression/data.json index 0decef45d..80a778901 100644 --- a/schema/methods_directory/mathematical/regression/data.json +++ b/schema/methods_directory/mathematical/regression/data.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/mathematical/regression/data", + "$id": "methods-directory/mathematical/regression/data", "$schema": "http://json-schema.org/draft-04/schema#", "title": "regression data", "type": "object", diff --git a/schema/methods_directory/mathematical/regression/precision.json b/schema/methods_directory/mathematical/regression/precision.json index ec0eb3045..c9ad353cf 100644 --- a/schema/methods_directory/mathematical/regression/precision.json +++ b/schema/methods_directory/mathematical/regression/precision.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/mathematical/regression/precision", + "$id": "methods-directory/mathematical/regression/precision", "$schema": "http://json-schema.org/draft-04/schema#", "title": "regression precision", "type": "object", diff --git a/schema/methods_directory/physical/ao/dunning.json b/schema/methods_directory/physical/ao/dunning.json index 92a358d41..ffb783f28 100644 --- a/schema/methods_directory/physical/ao/dunning.json +++ b/schema/methods_directory/physical/ao/dunning.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/physical/ao/dunning", + "$id": "methods-directory/physical/ao/dunning", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Dunning correlation-consistent basis set unit method", "allOf": [ diff --git a/schema/methods_directory/physical/ao/enum_options.json b/schema/methods_directory/physical/ao/enum_options.json index f99deb2b0..077f812e3 100644 --- a/schema/methods_directory/physical/ao/enum_options.json +++ b/schema/methods_directory/physical/ao/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/physical/ao/enum-options", + "$id": "methods-directory/physical/ao/enum-options", "popleAoBasis": { "enum": [ "3-21G", diff --git a/schema/methods_directory/physical/ao/other.json b/schema/methods_directory/physical/ao/other.json index 409bd1fc8..4be5df773 100644 --- a/schema/methods_directory/physical/ao/other.json +++ b/schema/methods_directory/physical/ao/other.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/physical/ao/other", + "$id": "methods-directory/physical/ao/other", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Other (neither Pople nor Dunning) basis set unit method", "allOf": [ diff --git a/schema/methods_directory/physical/ao/pople.json b/schema/methods_directory/physical/ao/pople.json index 4b68ccc68..480109613 100644 --- a/schema/methods_directory/physical/ao/pople.json +++ b/schema/methods_directory/physical/ao/pople.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/physical/ao/pople", + "$id": "methods-directory/physical/ao/pople", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Pople basis set unit method", "allOf": [ diff --git a/schema/methods_directory/physical/psp.json b/schema/methods_directory/physical/psp.json index 9f9bf4b93..54d3e517d 100644 --- a/schema/methods_directory/physical/psp.json +++ b/schema/methods_directory/physical/psp.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/physical/psp", + "$id": "methods-directory/physical/psp", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Pseudopotential unit method schema", "description": "Core-valence separation by means of pseudopotentials (effective potential)", diff --git a/schema/methods_directory/physical/psp/file.json b/schema/methods_directory/physical/psp/file.json index 3a3136fad..768bba3ea 100644 --- a/schema/methods_directory/physical/psp/file.json +++ b/schema/methods_directory/physical/psp/file.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/physical/psp/file", + "$id": "methods-directory/physical/psp/file", "$schema": "http://json-schema.org/draft-04/schema#", "title": "pseudopotential file schema", "properties": { diff --git a/schema/methods_directory/physical/pw.json b/schema/methods_directory/physical/pw.json index c92cd1d4c..99c33b9a1 100644 --- a/schema/methods_directory/physical/pw.json +++ b/schema/methods_directory/physical/pw.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/physical/pw", + "$id": "methods-directory/physical/pw", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Plane wave method unit schema", "description": "Approximating the electronic wave function with a plane wave basis", diff --git a/schema/methods_directory/physical/smearing.json b/schema/methods_directory/physical/smearing.json index f928b76f0..afdc6a5d7 100644 --- a/schema/methods_directory/physical/smearing.json +++ b/schema/methods_directory/physical/smearing.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/physical/smearing", + "$id": "methods-directory/physical/smearing", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Smearing methods schema for partial occupancies (Brillouin zone integration for metals)", "description": "Approximating Heaviside step function with smooth function", diff --git a/schema/methods_directory/physical/tetrahedron.json b/schema/methods_directory/physical/tetrahedron.json index f2d053220..d116efb8f 100644 --- a/schema/methods_directory/physical/tetrahedron.json +++ b/schema/methods_directory/physical/tetrahedron.json @@ -1,5 +1,5 @@ { - "schemaId": "methods-directory/physical/tetrahedron", + "$id": "methods-directory/physical/tetrahedron", "$schema": "http://json-schema.org/draft-04/schema#", "description": "Tetrahedron method (Brillouin zone integration) schema ", "allOf": [ diff --git a/schema/model/mixins/dft/double_hybrid_functional.json b/schema/model/mixins/dft/double_hybrid_functional.json index d998e8077..c746957a2 100644 --- a/schema/model/mixins/dft/double_hybrid_functional.json +++ b/schema/model/mixins/dft/double_hybrid_functional.json @@ -1,5 +1,5 @@ { - "schemaId": "model/mixins/dft/double-hybrid-functional", + "$id": "model/mixins/dft/double-hybrid-functional", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Double hybrid functional mixin", "type": "object", diff --git a/schema/model/mixins/dft/enum_options.json b/schema/model/mixins/dft/enum_options.json index 1e5d09471..7f85e13a3 100644 --- a/schema/model/mixins/dft/enum_options.json +++ b/schema/model/mixins/dft/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "model/mixins/dft/enum-options", + "$id": "model/mixins/dft/enum-options", "lda": { "enum": [ "pz" diff --git a/schema/model/mixins/dft/gga_functional.json b/schema/model/mixins/dft/gga_functional.json index 55233d262..489af7a44 100644 --- a/schema/model/mixins/dft/gga_functional.json +++ b/schema/model/mixins/dft/gga_functional.json @@ -1,5 +1,5 @@ { - "schemaId": "model/mixins/dft/gga-functional", + "$id": "model/mixins/dft/gga-functional", "$schema": "http://json-schema.org/draft-04/schema#", "title": "GGA functional mixin", "type": "object", diff --git a/schema/model/mixins/dft/hybrid_functional.json b/schema/model/mixins/dft/hybrid_functional.json index 4fa9b4b97..dd9843819 100644 --- a/schema/model/mixins/dft/hybrid_functional.json +++ b/schema/model/mixins/dft/hybrid_functional.json @@ -1,5 +1,5 @@ { - "schemaId": "model/mixins/dft/hybrid-functional", + "$id": "model/mixins/dft/hybrid-functional", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Hybrid functional mixin", "type": "object", diff --git a/schema/model/mixins/dft/lda_functional.json b/schema/model/mixins/dft/lda_functional.json index 641621cf7..dca711371 100644 --- a/schema/model/mixins/dft/lda_functional.json +++ b/schema/model/mixins/dft/lda_functional.json @@ -1,5 +1,5 @@ { - "schemaId": "model/mixins/dft/lda-functional", + "$id": "model/mixins/dft/lda-functional", "$schema": "http://json-schema.org/draft-04/schema#", "title": "LDA functional mixin", "type": "object", diff --git a/schema/model/mixins/dft/mgga_functional.json b/schema/model/mixins/dft/mgga_functional.json index e7b557d10..40c6408e8 100644 --- a/schema/model/mixins/dft/mgga_functional.json +++ b/schema/model/mixins/dft/mgga_functional.json @@ -1,5 +1,5 @@ { - "schemaId": "model/mixins/dft/mgga-functional", + "$id": "model/mixins/dft/mgga-functional", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Meta-GGA functional mixin", "type": "object", diff --git a/schema/model/mixins/dispersion_correction.json b/schema/model/mixins/dispersion_correction.json index 999c46450..a1b5b0d0d 100644 --- a/schema/model/mixins/dispersion_correction.json +++ b/schema/model/mixins/dispersion_correction.json @@ -1,5 +1,5 @@ { - "schemaId": "model/mixins/dispersion-correction", + "$id": "model/mixins/dispersion-correction", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Dispersion correction mixin", "type": "object", diff --git a/schema/model/mixins/enum_options.json b/schema/model/mixins/enum_options.json index 26cd56caa..b67b3a75f 100644 --- a/schema/model/mixins/enum_options.json +++ b/schema/model/mixins/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "model/mixins/enum-options", + "$id": "model/mixins/enum-options", "spinPolarization": { "enum": [ "collinear", diff --git a/schema/model/mixins/hubbard.json b/schema/model/mixins/hubbard.json index 23f74863e..d6ea7e5e3 100644 --- a/schema/model/mixins/hubbard.json +++ b/schema/model/mixins/hubbard.json @@ -1,5 +1,5 @@ { - "schemaId": "model/mixins/hubbard", + "$id": "model/mixins/hubbard", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Hubbard model mixin", "type": "object", diff --git a/schema/model/mixins/spin_orbit_coupling.json b/schema/model/mixins/spin_orbit_coupling.json index d3b5a31e3..336584320 100644 --- a/schema/model/mixins/spin_orbit_coupling.json +++ b/schema/model/mixins/spin_orbit_coupling.json @@ -1,5 +1,5 @@ { - "schemaId": "model/mixins/spin-orbit-coupling", + "$id": "model/mixins/spin-orbit-coupling", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Spin-orbit coupling mixin", "type": "object", diff --git a/schema/model/mixins/spin_polarization.json b/schema/model/mixins/spin_polarization.json index fd39cef55..5f1bae946 100644 --- a/schema/model/mixins/spin_polarization.json +++ b/schema/model/mixins/spin_polarization.json @@ -1,5 +1,5 @@ { - "schemaId": "model/mixins/spin-polarization", + "$id": "model/mixins/spin-polarization", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Spin-polarization mixin", "type": "object", diff --git a/schema/model/model_without_method.json b/schema/model/model_without_method.json index 21f307d6b..b50bc4df0 100644 --- a/schema/model/model_without_method.json +++ b/schema/model/model_without_method.json @@ -1,5 +1,5 @@ { - "schemaId": "model/model-without-method", + "$id": "model/model-without-method", "$schema": "http://json-schema.org/draft-04/schema#", "title": "model without method schema (base)", "allOf": [ diff --git a/schema/models_category/enum_options.json b/schema/models_category/enum_options.json index b6522a3f5..3317cee82 100644 --- a/schema/models_category/enum_options.json +++ b/schema/models_category/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "models-category/enum-options", + "$id": "models-category/enum-options", "physicsBased": { "enum": [ "pb" diff --git a/schema/models_category/pb.json b/schema/models_category/pb.json index 56e5f6138..dc59cf4b9 100644 --- a/schema/models_category/pb.json +++ b/schema/models_category/pb.json @@ -1,5 +1,5 @@ { - "schemaId": "models-category/pb", + "$id": "models-category/pb", "$schema": "http://json-schema.org/draft-04/schema#", "title": "physics-based model category schema", "allOf": [ diff --git a/schema/models_category/pb/enum_options.json b/schema/models_category/pb/enum_options.json index 0f90ccc0b..25c561a58 100644 --- a/schema/models_category/pb/enum_options.json +++ b/schema/models_category/pb/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "models-category/pb/enum-options", + "$id": "models-category/pb/enum-options", "quantumMechanical": { "enum": [ "qm" diff --git a/schema/models_category/pb/qm.json b/schema/models_category/pb/qm.json index 4fcd918ac..3b55f7f3a 100644 --- a/schema/models_category/pb/qm.json +++ b/schema/models_category/pb/qm.json @@ -1,5 +1,5 @@ { - "schemaId": "models-category/pb/qm", + "$id": "models-category/pb/qm", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Quantum mechanical category schema", "allOf": [ diff --git a/schema/models_category/pb/qm/abin.json b/schema/models_category/pb/qm/abin.json index 3a9c398c8..51d97b85e 100644 --- a/schema/models_category/pb/qm/abin.json +++ b/schema/models_category/pb/qm/abin.json @@ -1,5 +1,5 @@ { - "schemaId": "models-category/pb/qm/abin", + "$id": "models-category/pb/qm/abin", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Ab initio category schema", "allOf": [ diff --git a/schema/models_category/pb/qm/abin/enum_options.json b/schema/models_category/pb/qm/abin/enum_options.json index cc4da1190..799d5647d 100644 --- a/schema/models_category/pb/qm/abin/enum_options.json +++ b/schema/models_category/pb/qm/abin/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "models-category/pb/qm/abin/enum-options", + "$id": "models-category/pb/qm/abin/enum-options", "gwApproximation": { "enum": [ "gw" diff --git a/schema/models_category/pb/qm/abin/gw.json b/schema/models_category/pb/qm/abin/gw.json index 27384d79e..a83261afd 100644 --- a/schema/models_category/pb/qm/abin/gw.json +++ b/schema/models_category/pb/qm/abin/gw.json @@ -1,5 +1,5 @@ { - "schemaId": "models-category/pb/qm/abin/gw", + "$id": "models-category/pb/qm/abin/gw", "$schema": "http://json-schema.org/draft-04/schema#", "title": "GW category schema", "allOf": [ diff --git a/schema/models_category/pb/qm/dft.json b/schema/models_category/pb/qm/dft.json index cf43846fd..0e90520a9 100644 --- a/schema/models_category/pb/qm/dft.json +++ b/schema/models_category/pb/qm/dft.json @@ -1,5 +1,5 @@ { - "schemaId": "models-category/pb/qm/dft", + "$id": "models-category/pb/qm/dft", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Density functional theory category schema", "allOf": [ diff --git a/schema/models_category/pb/qm/dft/enum_options.json b/schema/models_category/pb/qm/dft/enum_options.json index 94be8732c..0292f390f 100644 --- a/schema/models_category/pb/qm/dft/enum_options.json +++ b/schema/models_category/pb/qm/dft/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "models-category/pb/qm/dft/enum-options", + "$id": "models-category/pb/qm/dft/enum-options", "kohnSham": { "enum": [ "ksdft" diff --git a/schema/models_category/pb/qm/dft/ksdft.json b/schema/models_category/pb/qm/dft/ksdft.json index b6166d5e8..94546b20f 100644 --- a/schema/models_category/pb/qm/dft/ksdft.json +++ b/schema/models_category/pb/qm/dft/ksdft.json @@ -1,5 +1,5 @@ { - "schemaId": "models-category/pb/qm/dft/ksdft", + "$id": "models-category/pb/qm/dft/ksdft", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Kohn-Sham DFT category schema", "allOf": [ diff --git a/schema/models_category/pb/qm/dft/ksdft/double_hybrid.json b/schema/models_category/pb/qm/dft/ksdft/double_hybrid.json index 9a84b5394..c6e25e9ca 100644 --- a/schema/models_category/pb/qm/dft/ksdft/double_hybrid.json +++ b/schema/models_category/pb/qm/dft/ksdft/double_hybrid.json @@ -1,5 +1,5 @@ { - "schemaId": "models-category/pb/qm/dft/ksdft/double-hybrid", + "$id": "models-category/pb/qm/dft/ksdft/double-hybrid", "$schema": "http://json-schema.org/draft-04/schema#", "title": "DFT double hybrid functional category schema", "allOf": [ diff --git a/schema/models_category/pb/qm/dft/ksdft/enum_options.json b/schema/models_category/pb/qm/dft/ksdft/enum_options.json index 1ac832bbc..9c8c36fa5 100644 --- a/schema/models_category/pb/qm/dft/ksdft/enum_options.json +++ b/schema/models_category/pb/qm/dft/ksdft/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "models-category/pb/qm/dft/ksdft/enum-options", + "$id": "models-category/pb/qm/dft/ksdft/enum-options", "localDensityApproximation": { "enum": [ "lda" diff --git a/schema/models_category/pb/qm/dft/ksdft/gga.json b/schema/models_category/pb/qm/dft/ksdft/gga.json index 9affc4f5c..fb45e8a79 100644 --- a/schema/models_category/pb/qm/dft/ksdft/gga.json +++ b/schema/models_category/pb/qm/dft/ksdft/gga.json @@ -1,5 +1,5 @@ { - "schemaId": "models-category/pb/qm/dft/ksdft/gga", + "$id": "models-category/pb/qm/dft/ksdft/gga", "$schema": "http://json-schema.org/draft-04/schema#", "title": "DFT GGA functional category schema", "allOf": [ diff --git a/schema/models_category/pb/qm/dft/ksdft/hybrid.json b/schema/models_category/pb/qm/dft/ksdft/hybrid.json index 5f3fbd4f1..8f9cbd491 100644 --- a/schema/models_category/pb/qm/dft/ksdft/hybrid.json +++ b/schema/models_category/pb/qm/dft/ksdft/hybrid.json @@ -1,5 +1,5 @@ { - "schemaId": "models-category/pb/qm/dft/ksdft/hybrid", + "$id": "models-category/pb/qm/dft/ksdft/hybrid", "$schema": "http://json-schema.org/draft-04/schema#", "title": "DFT hybrid functional category schema", "allOf": [ diff --git a/schema/models_category/pb/qm/dft/ksdft/lda.json b/schema/models_category/pb/qm/dft/ksdft/lda.json index 15d274f53..4ac0930b9 100644 --- a/schema/models_category/pb/qm/dft/ksdft/lda.json +++ b/schema/models_category/pb/qm/dft/ksdft/lda.json @@ -1,5 +1,5 @@ { - "schemaId": "models-category/pb/qm/dft/ksdft/lda", + "$id": "models-category/pb/qm/dft/ksdft/lda", "$schema": "http://json-schema.org/draft-04/schema#", "title": "DFT LDA functional category schema", "allOf": [ diff --git a/schema/models_category/pb/qm/dft/ksdft/mgga.json b/schema/models_category/pb/qm/dft/ksdft/mgga.json index f70e36c76..eacd49d5b 100644 --- a/schema/models_category/pb/qm/dft/ksdft/mgga.json +++ b/schema/models_category/pb/qm/dft/ksdft/mgga.json @@ -1,5 +1,5 @@ { - "schemaId": "models-category/pb/qm/dft/ksdft/mgga", + "$id": "models-category/pb/qm/dft/ksdft/mgga", "$schema": "http://json-schema.org/draft-04/schema#", "title": "DFT meta-GGA functional category schema", "allOf": [ diff --git a/schema/models_category/pb/qm/enum_options.json b/schema/models_category/pb/qm/enum_options.json index 286a2c059..572313047 100644 --- a/schema/models_category/pb/qm/enum_options.json +++ b/schema/models_category/pb/qm/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "models-category/pb/qm/enum-options", + "$id": "models-category/pb/qm/enum-options", "abInitio": { "enum": [ "abin" diff --git a/schema/models_category/pb/qm/semp.json b/schema/models_category/pb/qm/semp.json index e9627ae33..21218475d 100644 --- a/schema/models_category/pb/qm/semp.json +++ b/schema/models_category/pb/qm/semp.json @@ -1,5 +1,5 @@ { - "schemaId": "models-category/pb/qm/semp", + "$id": "models-category/pb/qm/semp", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Semi-empirical category schema", "allOf": [ diff --git a/schema/models_category/st.json b/schema/models_category/st.json index dfeea60b1..a5758c2ce 100644 --- a/schema/models_category/st.json +++ b/schema/models_category/st.json @@ -1,5 +1,5 @@ { - "schemaId": "models-category/st", + "$id": "models-category/st", "$schema": "http://json-schema.org/draft-04/schema#", "title": "statistical model category schema", "allOf": [ diff --git a/schema/models_category/st/det.json b/schema/models_category/st/det.json index afbfbbeb0..1ba81e385 100644 --- a/schema/models_category/st/det.json +++ b/schema/models_category/st/det.json @@ -1,5 +1,5 @@ { - "schemaId": "models-category/st/det", + "$id": "models-category/st/det", "$schema": "http://json-schema.org/draft-04/schema#", "title": "deterministic model category schema", "allOf": [ diff --git a/schema/models_category/st/det/enum_options.json b/schema/models_category/st/det/enum_options.json index 8749627be..8605abb9e 100644 --- a/schema/models_category/st/det/enum_options.json +++ b/schema/models_category/st/det/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "models-category/st/det/enum-options", + "$id": "models-category/st/det/enum-options", "machineLearning": { "enum": [ "ml" diff --git a/schema/models_category/st/det/ml.json b/schema/models_category/st/det/ml.json index eb88b7a1f..1db2cde56 100644 --- a/schema/models_category/st/det/ml.json +++ b/schema/models_category/st/det/ml.json @@ -1,5 +1,5 @@ { - "schemaId": "models-category/st/det/ml", + "$id": "models-category/st/det/ml", "$schema": "http://json-schema.org/draft-04/schema#", "title": "machine learning model category schema", "allOf": [ diff --git a/schema/models_category/st/det/ml/enum_options.json b/schema/models_category/st/det/ml/enum_options.json index 4c0488ff4..82259e59a 100644 --- a/schema/models_category/st/det/ml/enum_options.json +++ b/schema/models_category/st/det/ml/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "models-category/st/det/ml/enum-options", + "$id": "models-category/st/det/ml/enum-options", "regression": { "enum": [ "re" diff --git a/schema/models_category/st/det/ml/re.json b/schema/models_category/st/det/ml/re.json index 3201aa837..50af1d1f4 100644 --- a/schema/models_category/st/det/ml/re.json +++ b/schema/models_category/st/det/ml/re.json @@ -1,5 +1,5 @@ { - "schemaId": "models-category/st/det/ml/re", + "$id": "models-category/st/det/ml/re", "$schema": "http://json-schema.org/draft-04/schema#", "title": "regression model category schema", "allOf": [ diff --git a/schema/models_category/st/enum_options.json b/schema/models_category/st/enum_options.json index 771e985ba..5439204ab 100644 --- a/schema/models_category/st/enum_options.json +++ b/schema/models_category/st/enum_options.json @@ -1,5 +1,5 @@ { - "schemaId": "models-category/st/enum-options", + "$id": "models-category/st/enum-options", "deterministic": { "enum": [ "det" diff --git a/schema/models_directory/double_hybrid.json b/schema/models_directory/double_hybrid.json index ca8141f66..b102768d5 100644 --- a/schema/models_directory/double_hybrid.json +++ b/schema/models_directory/double_hybrid.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/double-hybrid", + "$id": "models-directory/double-hybrid", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Double hybrid functional model schema", "allOf": [ diff --git a/schema/models_directory/gga.json b/schema/models_directory/gga.json index caf7b5233..c655e6390 100644 --- a/schema/models_directory/gga.json +++ b/schema/models_directory/gga.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/gga", + "$id": "models-directory/gga", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Generalized Gradient Approximation model schema", "allOf": [ diff --git a/schema/models_directory/gw.json b/schema/models_directory/gw.json index 9332ee44e..80f76db8c 100644 --- a/schema/models_directory/gw.json +++ b/schema/models_directory/gw.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/gw", + "$id": "models-directory/gw", "$schema": "http://json-schema.org/draft-04/schema#", "title": "GW Approximation schema", "allOf": [ diff --git a/schema/models_directory/hybrid.json b/schema/models_directory/hybrid.json index fd97d94b6..7a74be827 100644 --- a/schema/models_directory/hybrid.json +++ b/schema/models_directory/hybrid.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/hybrid", + "$id": "models-directory/hybrid", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Hybrid functional model schema", "allOf": [ diff --git a/schema/models_directory/lda.json b/schema/models_directory/lda.json index a29588a6d..86ea9bad2 100644 --- a/schema/models_directory/lda.json +++ b/schema/models_directory/lda.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/lda", + "$id": "models-directory/lda", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Local Density Approximation model schema", "allOf": [ diff --git a/schema/models_directory/mgga.json b/schema/models_directory/mgga.json index 7fdb1dea2..7e6a80152 100644 --- a/schema/models_directory/mgga.json +++ b/schema/models_directory/mgga.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/mgga", + "$id": "models-directory/mgga", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Meta Generalized Gradient Approximation model schema", "allOf": [ diff --git a/schema/models_directory/re.json b/schema/models_directory/re.json index 02e9c1d7d..3d62b6860 100644 --- a/schema/models_directory/re.json +++ b/schema/models_directory/re.json @@ -1,5 +1,5 @@ { - "schemaId": "models-directory/re", + "$id": "models-directory/re", "$schema": "http://json-schema.org/draft-04/schema#", "title": "machine learning model schema", "description": "machine learning model type/subtype schema", From a4b44ef19c1c17408aaf9e160973a501289277a3 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 30 Aug 2023 15:06:01 -0700 Subject: [PATCH 128/135] chore: move old model/method to top level --- example/legacy/method.json | 4 --- example/legacy/model.json | 7 ---- example/method.json | 50 +++----------------------- example/method/categorized_method.json | 47 ++++++++++++++++++++++++ example/model.json | 34 +++--------------- example/model/categorized_model.json | 33 +++++++++++++++++ example/workflow/subworkflow.json | 2 +- schema/legacy/method.json | 27 -------------- schema/legacy/model.json | 24 ------------- schema/method.json | 34 +++++++++--------- schema/method/categorized_method.json | 27 ++++++++++++++ schema/model.json | 18 ++++++---- schema/model/categorized_model.json | 18 ++++++++++ schema/workflow/subworkflow.json | 2 +- 14 files changed, 165 insertions(+), 162 deletions(-) delete mode 100644 example/legacy/method.json delete mode 100644 example/legacy/model.json create mode 100644 example/method/categorized_method.json create mode 100644 example/model/categorized_model.json delete mode 100644 schema/legacy/method.json delete mode 100644 schema/legacy/model.json create mode 100644 schema/method/categorized_method.json create mode 100644 schema/model/categorized_model.json diff --git a/example/legacy/method.json b/example/legacy/method.json deleted file mode 100644 index fa9bf4d37..000000000 --- a/example/legacy/method.json +++ /dev/null @@ -1,4 +0,0 @@ -{ - "type": "pseudopotential", - "subtype": "us" -} diff --git a/example/legacy/model.json b/example/legacy/model.json deleted file mode 100644 index 432835e34..000000000 --- a/example/legacy/model.json +++ /dev/null @@ -1,7 +0,0 @@ -{ - "method": { - "...": "include(./method.json)" - }, - "subtype": "gga", - "type": "dft" -} diff --git a/example/method.json b/example/method.json index 6af99d17c..7df95ba8b 100644 --- a/example/method.json +++ b/example/method.json @@ -1,47 +1,7 @@ { - "name": "PW-NCPP (Davidson Diagonalization, Gaussian Smearing)", - "path": "/qm/wf/pw:/qm/wf/psp/nc?functional=pbe:/qm/wf/smearing/gaussian:/linalg/diag/davidson", - "units": [ - { - "name": "Plane-wave", - "path": "/qm/wf/pw", - "categories": { - "tier1": "qm", - "tier2": "wf", - "type": "pw" - } - }, - { - "name": "Norm-conserving PSP", - "path": "/qm/wf/psp/nc?functional=pbe", - "categories": { - "tier1": "qm", - "tier2": "wf", - "type": "psp", - "subtype": "nc" - }, - "parameters": { - "functional": "pbe" - } - }, - { - "name": "Gaussian Smearing method", - "path": "/qm/wf/smearing/gaussian", - "categories": { - "tier1": "qm", - "tier2": "wf", - "type": "smearing", - "subtype": "gaussian" - } - }, - { - "name": "Davidson Diagonalization", - "path": "/linalg/diag/davidson", - "categories": { - "tier1": "linalg", - "tier2": "diag", - "type": "davidson" - } - } - ] + "data": { + "pseudo": [] + }, + "subtype": "us", + "type": "pseudopotential" } diff --git a/example/method/categorized_method.json b/example/method/categorized_method.json new file mode 100644 index 000000000..6af99d17c --- /dev/null +++ b/example/method/categorized_method.json @@ -0,0 +1,47 @@ +{ + "name": "PW-NCPP (Davidson Diagonalization, Gaussian Smearing)", + "path": "/qm/wf/pw:/qm/wf/psp/nc?functional=pbe:/qm/wf/smearing/gaussian:/linalg/diag/davidson", + "units": [ + { + "name": "Plane-wave", + "path": "/qm/wf/pw", + "categories": { + "tier1": "qm", + "tier2": "wf", + "type": "pw" + } + }, + { + "name": "Norm-conserving PSP", + "path": "/qm/wf/psp/nc?functional=pbe", + "categories": { + "tier1": "qm", + "tier2": "wf", + "type": "psp", + "subtype": "nc" + }, + "parameters": { + "functional": "pbe" + } + }, + { + "name": "Gaussian Smearing method", + "path": "/qm/wf/smearing/gaussian", + "categories": { + "tier1": "qm", + "tier2": "wf", + "type": "smearing", + "subtype": "gaussian" + } + }, + { + "name": "Davidson Diagonalization", + "path": "/linalg/diag/davidson", + "categories": { + "tier1": "linalg", + "tier2": "diag", + "type": "davidson" + } + } + ] +} diff --git a/example/model.json b/example/model.json index edf46bc71..a6b22b349 100644 --- a/example/model.json +++ b/example/model.json @@ -1,33 +1,7 @@ { - "name": "PZ+U (magnetism)", - "categories": { - "tier1": { - "name": "physics-based", - "slug": "pb" - }, - "tier2": { - "name": "quantum-mechanical", - "slug": "qm" - }, - "tier3": { - "name": "density functional theory", - "slug": "dft" - }, - "type": { - "name": "Kohn-Sham DFT", - "slug": "ksdft" - }, - "subtype": { - "name": "Local Density Approximation", - "slug": "lda" - } - }, - "parameters": { - "functional": "pz", - "spinPolarization": "collinear", - "hubbardType": "U" - }, "method": { - "...": "include(./method.json)" - } + "...": "include(method.json)" + }, + "subtype": "gga", + "type": "dft" } diff --git a/example/model/categorized_model.json b/example/model/categorized_model.json new file mode 100644 index 000000000..fad3da932 --- /dev/null +++ b/example/model/categorized_model.json @@ -0,0 +1,33 @@ +{ + "name": "PZ+U (magnetism)", + "categories": { + "tier1": { + "name": "physics-based", + "slug": "pb" + }, + "tier2": { + "name": "quantum-mechanical", + "slug": "qm" + }, + "tier3": { + "name": "density functional theory", + "slug": "dft" + }, + "type": { + "name": "Kohn-Sham DFT", + "slug": "ksdft" + }, + "subtype": { + "name": "Local Density Approximation", + "slug": "lda" + } + }, + "parameters": { + "functional": "pz", + "spinPolarization": "collinear", + "hubbardType": "U" + }, + "method": { + "...": "include(../method/categorized_method.json)" + } +} diff --git a/example/workflow/subworkflow.json b/example/workflow/subworkflow.json index 6f3c00830..ef300596a 100644 --- a/example/workflow/subworkflow.json +++ b/example/workflow/subworkflow.json @@ -4,7 +4,7 @@ "...": "include(../software/application.json)" }, "model": { - "...": "include(../legacy/model.json)" + "...": "include(../model.json)" }, "name": "Band Structure", "properties": [ diff --git a/schema/legacy/method.json b/schema/legacy/method.json deleted file mode 100644 index d61116744..000000000 --- a/schema/legacy/method.json +++ /dev/null @@ -1,27 +0,0 @@ -{ - "$id": "legacy/method", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "method schema (base)", - "properties": { - "type": { - "description": "general type of this method, eg. `pseudopotential`", - "type": "string" - }, - "subtype": { - "description": "general subtype of this method, eg. `ultra-soft`", - "type": "string" - }, - "precision": { - "description": "Object showing the actual possible precision based on theory and implementation", - "type": "object" - }, - "data": { - "description": "additional data specific to method, eg. array of pseudopotentials", - "type": "object" - } - }, - "required": [ - "type", - "subtype" - ] -} diff --git a/schema/legacy/model.json b/schema/legacy/model.json deleted file mode 100644 index 8fb31ae29..000000000 --- a/schema/legacy/model.json +++ /dev/null @@ -1,24 +0,0 @@ -{ - "$id": "legacy/model", - "$schema": "http://json-schema.org/draft-04/schema#", - "title": "base model", - "properties": { - "type": { - "description": "general type of the model, eg. `dft`", - "type": "string" - }, - "subtype": { - "description": "general subtype of the model, eg. `lda`", - "type": "string" - }, - "method": { - "$ref": "method.json" - } - }, - "additionalProperties": true, - "required": [ - "type", - "subtype", - "method" - ] -} diff --git a/schema/method.json b/schema/method.json index c795e3952..b71eead9f 100644 --- a/schema/method.json +++ b/schema/method.json @@ -1,27 +1,27 @@ { "$id": "method", "$schema": "http://json-schema.org/draft-04/schema#", - "title": "method schema (container of unit methods)", - "allOf": [ - { - "$ref": "system/name.json" - }, - { - "$ref": "system/tags.json" - } - ], + "title": "method schema (base)", "properties": { - "path": { - "$ref": "core/reusable/category_path.json" + "type": { + "description": "general type of this method, eg. `pseudopotential`", + "type": "string" + }, + "subtype": { + "description": "general subtype of this method, eg. `ultra-soft`", + "type": "string" + }, + "precision": { + "description": "Object showing the actual possible precision based on theory and implementation", + "type": "object" }, - "units": { - "type": "array", - "items": { - "$ref": "method/unit_method.json" - } + "data": { + "description": "additional data specific to method, eg. array of pseudopotentials", + "type": "object" } }, "required": [ - "units" + "type", + "subtype" ] } diff --git a/schema/method/categorized_method.json b/schema/method/categorized_method.json new file mode 100644 index 000000000..fb9dd9aa3 --- /dev/null +++ b/schema/method/categorized_method.json @@ -0,0 +1,27 @@ +{ + "$id": "method", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "categorized method schema", + "allOf": [ + { + "$ref": "../system/name.json" + }, + { + "$ref": "../system/tags.json" + } + ], + "properties": { + "path": { + "$ref": "../core/reusable/category_path.json" + }, + "units": { + "type": "array", + "items": { + "$ref": "./unit_method.json" + } + } + }, + "required": [ + "units" + ] +} diff --git a/schema/model.json b/schema/model.json index 61c9ffcd2..c90865b51 100644 --- a/schema/model.json +++ b/schema/model.json @@ -1,18 +1,24 @@ { "$id": "model", "$schema": "http://json-schema.org/draft-04/schema#", - "title": "categorized base model", - "allOf": [ - { - "$ref": "model/model_without_method.json" - } - ], + "title": "base model", "properties": { + "type": { + "description": "general type of the model, eg. `dft`", + "type": "string" + }, + "subtype": { + "description": "general subtype of the model, eg. `lda`", + "type": "string" + }, "method": { "$ref": "method.json" } }, + "additionalProperties": true, "required": [ + "type", + "subtype", "method" ] } diff --git a/schema/model/categorized_model.json b/schema/model/categorized_model.json new file mode 100644 index 000000000..0cba86f36 --- /dev/null +++ b/schema/model/categorized_model.json @@ -0,0 +1,18 @@ +{ + "$id": "model", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "categorized base model", + "allOf": [ + { + "$ref": "./model_without_method.json" + } + ], + "properties": { + "method": { + "$ref": "../method/categorized_method.json" + } + }, + "required": [ + "method" + ] +} diff --git a/schema/workflow/subworkflow.json b/schema/workflow/subworkflow.json index f617dd342..eed4bcc99 100644 --- a/schema/workflow/subworkflow.json +++ b/schema/workflow/subworkflow.json @@ -18,7 +18,7 @@ }, "model": { "description": "Model used inside the subworkflow", - "$ref": "../legacy/model.json" + "$ref": "../model.json" }, "application": { "description": "information about the simulation engine/application.", From f7fa3c44eb43a530a57e7b0b9bbf604aafe110ae Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 30 Aug 2023 15:09:39 -0700 Subject: [PATCH 129/135] chore: update schema id for model/method --- schema/method/categorized_method.json | 2 +- schema/model/categorized_model.json | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/schema/method/categorized_method.json b/schema/method/categorized_method.json index fb9dd9aa3..177bf4710 100644 --- a/schema/method/categorized_method.json +++ b/schema/method/categorized_method.json @@ -1,5 +1,5 @@ { - "$id": "method", + "$id": "method/categorized-method", "$schema": "http://json-schema.org/draft-04/schema#", "title": "categorized method schema", "allOf": [ diff --git a/schema/model/categorized_model.json b/schema/model/categorized_model.json index 0cba86f36..6c9391d1e 100644 --- a/schema/model/categorized_model.json +++ b/schema/model/categorized_model.json @@ -1,5 +1,5 @@ { - "$id": "model", + "$id": "model/categorized-model", "$schema": "http://json-schema.org/draft-04/schema#", "title": "categorized base model", "allOf": [ From c0811a12a5392b2992619999e21ebf8edf5d9b9c Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Wed, 30 Aug 2023 15:10:49 -0700 Subject: [PATCH 130/135] chore: fix schema id field --- src/js/scripts/setSchemaIds.mjs | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/js/scripts/setSchemaIds.mjs b/src/js/scripts/setSchemaIds.mjs index 4484a8576..df785d509 100644 --- a/src/js/scripts/setSchemaIds.mjs +++ b/src/js/scripts/setSchemaIds.mjs @@ -28,7 +28,7 @@ await walkDir(SCHEMA_DIR, async (filePath) => { const fileContents = await fs.readFile(filePath); const { $id: oldSchemaId, ...schema } = JSON.parse(fileContents); const schemaId = filePath.replace(SCHEMA_DIR, "").replace(".json", "").replace(/_/g, "-"); - const newContent = JSON.stringify({ schemaId, ...schema }, null, " "); + const newContent = JSON.stringify({ $id: schemaId, ...schema }, null, 4); await fs.writeFile(filePath, `${newContent}\n`); }); From 4097b77f7247254c4708aaa4f7f61ad1649720ca Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Fri, 8 Sep 2023 16:30:14 -0700 Subject: [PATCH 131/135] feat: add dielectric tensor schema + example --- .../non-scalar/dielectric_tensor.json | 31 ++++++++++++++ .../non-scalar/dielectric_tensor.json | 41 +++++++++++++++++++ 2 files changed, 72 insertions(+) create mode 100644 example/properties_directory/non-scalar/dielectric_tensor.json create mode 100644 schema/properties_directory/non-scalar/dielectric_tensor.json diff --git a/example/properties_directory/non-scalar/dielectric_tensor.json b/example/properties_directory/non-scalar/dielectric_tensor.json new file mode 100644 index 000000000..de008d2c5 --- /dev/null +++ b/example/properties_directory/non-scalar/dielectric_tensor.json @@ -0,0 +1,31 @@ +{ + "name": "dielectric_tensor", + "diagonalReal": { + "frequencies": [ + 0.000000000, + 0.060120240, + 0.120240481, + 0.180360721 + ], + "dielectricComponents": [ + [20.137876673, 20.137876704, 20.137849785], + [20.143821034, 20.143821066, 20.143794147], + [20.161680126, 20.161680158, 20.161653237], + [20.191532277, 20.191532311, 20.191505388] + ] + }, + "diagonalImaginary": { + "frequencies": [ + 0.000000000, + 0.060120240, + 0.120240481, + 0.180360721 + ], + "dielectricComponents": [ + [0.000000000, 0.000000000, 0.000000000], + [0.019862988, 0.019862988, 0.019862987], + [0.039813564, 0.039813565, 0.039813563], + [0.059940387, 0.059940389, 0.059940385] + ] + } +} diff --git a/schema/properties_directory/non-scalar/dielectric_tensor.json b/schema/properties_directory/non-scalar/dielectric_tensor.json new file mode 100644 index 000000000..12599880c --- /dev/null +++ b/schema/properties_directory/non-scalar/dielectric_tensor.json @@ -0,0 +1,41 @@ +{ + "$id": "properties-directory/non-scalar/dielectric-tensor", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "dielectric tensor property", + "properties": { + "name": { + "enum": [ + "dielectric_tensor" + ] + }, + "diagonalReal": { + "description": "Real parts of the dielectric tensor diagonal components", + "$ref": "#/definitions/dielectric-function" + }, + "diagonalImaginary": { + "description": "Imaginary parts of the dielectric tensor diagonal components", + "$ref": "#/definitions/dielectric-function" + } + }, + "definitions": { + "dielectric-function": { + "type": "object", + "properties": { + "frequencies": { + "description": "Frequencies in eV", + "type": "array", + "items": { + "type": "number" + } + }, + "dielectricComponents": { + "description": "Dielectric components, e.g. espr_x, espr_y, espr_z", + "type": "array", + "items": { + "$ref": "../../core/primitive/array_of_3_numbers.json" + } + } + } + } + } +} From 2bb455992de84613bed6a9a4a341a8d3016be6bd Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Fri, 8 Sep 2023 16:30:45 -0700 Subject: [PATCH 132/135] chore: add dielectric tensor property to manifest --- manifest/properties.yaml | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/manifest/properties.yaml b/manifest/properties.yaml index 35ca3a385..15133f989 100644 --- a/manifest/properties.yaml +++ b/manifest/properties.yaml @@ -193,6 +193,10 @@ average_potential_profile: schemaId: properties-directory/non-scalar/average-potential-profile isResult: true +dielectric_tensor: + schemaId: properties-directory/non-scalar/dielectric-tensor + isResult: true + # STRUCTURAL basis: defaults: From 0494f58bbfbe7dd856b61849a12e5b709ef5e009 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Fri, 8 Sep 2023 18:31:55 -0700 Subject: [PATCH 133/135] refactor: generalize frequency component schema --- .../reusable/frequency_function_matrix.json | 23 ++++++++++++++ .../non-scalar/dielectric_tensor.json | 31 +++++-------------- 2 files changed, 31 insertions(+), 23 deletions(-) create mode 100644 schema/core/reusable/frequency_function_matrix.json diff --git a/schema/core/reusable/frequency_function_matrix.json b/schema/core/reusable/frequency_function_matrix.json new file mode 100644 index 000000000..5086acde1 --- /dev/null +++ b/schema/core/reusable/frequency_function_matrix.json @@ -0,0 +1,23 @@ +{ + "$id": "core/reusable/frequency-function-matrix", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "", + "description": "Schema for a function of frequency yielding a nx3 matrix", + "type": "object", + "properties": { + "frequencies": { + "description": "Frequencies", + "type": "array", + "items": { + "type": "number" + } + }, + "components": { + "description": "Matrix with 3 columns, e.g. x, y, z", + "type": "array", + "items": { + "$ref": "../primitive/array_of_3_numbers.json" + } + } + } +} diff --git a/schema/properties_directory/non-scalar/dielectric_tensor.json b/schema/properties_directory/non-scalar/dielectric_tensor.json index 12599880c..823836ea4 100644 --- a/schema/properties_directory/non-scalar/dielectric_tensor.json +++ b/schema/properties_directory/non-scalar/dielectric_tensor.json @@ -10,32 +10,17 @@ }, "diagonalReal": { "description": "Real parts of the dielectric tensor diagonal components", - "$ref": "#/definitions/dielectric-function" + "$ref": "../../core/reusable/frequency_function_matrix.json" }, "diagonalImaginary": { "description": "Imaginary parts of the dielectric tensor diagonal components", - "$ref": "#/definitions/dielectric-function" + "$ref": "../../core/reusable/frequency_function_matrix.json" + }, + "spin": { + "type": "number" } }, - "definitions": { - "dielectric-function": { - "type": "object", - "properties": { - "frequencies": { - "description": "Frequencies in eV", - "type": "array", - "items": { - "type": "number" - } - }, - "dielectricComponents": { - "description": "Dielectric components, e.g. espr_x, espr_y, espr_z", - "type": "array", - "items": { - "$ref": "../../core/primitive/array_of_3_numbers.json" - } - } - } - } - } + "required": [ + "name" + ] } From 17234571a4b0daf27190b2b2a8b160afc7f5d1fa Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Fri, 8 Sep 2023 19:50:02 -0700 Subject: [PATCH 134/135] chore: fix example --- .../properties_directory/non-scalar/dielectric_tensor.json | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/example/properties_directory/non-scalar/dielectric_tensor.json b/example/properties_directory/non-scalar/dielectric_tensor.json index de008d2c5..74891553f 100644 --- a/example/properties_directory/non-scalar/dielectric_tensor.json +++ b/example/properties_directory/non-scalar/dielectric_tensor.json @@ -7,7 +7,7 @@ 0.120240481, 0.180360721 ], - "dielectricComponents": [ + "components": [ [20.137876673, 20.137876704, 20.137849785], [20.143821034, 20.143821066, 20.143794147], [20.161680126, 20.161680158, 20.161653237], @@ -21,7 +21,7 @@ 0.120240481, 0.180360721 ], - "dielectricComponents": [ + "components": [ [0.000000000, 0.000000000, 0.000000000], [0.019862988, 0.019862988, 0.019862987], [0.039813564, 0.039813565, 0.039813563], From 9ceaa182c8af3ff90a178fa2a9b2fc6f976d1462 Mon Sep 17 00:00:00 2001 From: Alexander Zech Date: Fri, 8 Sep 2023 20:58:07 -0700 Subject: [PATCH 135/135] chore: restructure dielectric tensor property --- .../non-scalar/dielectric_tensor.json | 158 ++++++++++++++---- .../reusable/dielectric_tensor_component.json | 28 ++++ .../non-scalar/dielectric_tensor.json | 16 +- 3 files changed, 164 insertions(+), 38 deletions(-) create mode 100644 schema/core/reusable/dielectric_tensor_component.json diff --git a/example/properties_directory/non-scalar/dielectric_tensor.json b/example/properties_directory/non-scalar/dielectric_tensor.json index 74891553f..37b6176cd 100644 --- a/example/properties_directory/non-scalar/dielectric_tensor.json +++ b/example/properties_directory/non-scalar/dielectric_tensor.json @@ -1,31 +1,133 @@ { "name": "dielectric_tensor", - "diagonalReal": { - "frequencies": [ - 0.000000000, - 0.060120240, - 0.120240481, - 0.180360721 - ], - "components": [ - [20.137876673, 20.137876704, 20.137849785], - [20.143821034, 20.143821066, 20.143794147], - [20.161680126, 20.161680158, 20.161653237], - [20.191532277, 20.191532311, 20.191505388] - ] - }, - "diagonalImaginary": { - "frequencies": [ - 0.000000000, - 0.060120240, - 0.120240481, - 0.180360721 - ], - "components": [ - [0.000000000, 0.000000000, 0.000000000], - [0.019862988, 0.019862988, 0.019862987], - [0.039813564, 0.039813565, 0.039813563], - [0.059940387, 0.059940389, 0.059940385] - ] - } + "values": [ + { + "part": "real", + "spin": 0.5, + "frequencies": [ + 0.000000000, + 0.060120240, + 0.120240481, + 0.180360721 + ], + "components": [ + [ + 0.000000000, + 0.000000000, + 0.000000000 + ], + [ + 0.019862988, + 0.019862988, + 0.019862987 + ], + [ + 0.039813564, + 0.039813565, + 0.039813563 + ], + [ + 0.059940387, + 0.059940389, + 0.059940385 + ] + ] + }, + { + "part": "imaginary", + "spin": 0.5, + "frequencies": [ + 0.000000000, + 0.060120240, + 0.120240481, + 0.180360721 + ], + "components": [ + [ + 0.000000000, + 0.000000000, + 0.000000000 + ], + [ + 0.019862988, + 0.019862988, + 0.019862987 + ], + [ + 0.039813564, + 0.039813565, + 0.039813563 + ], + [ + 0.059940387, + 0.059940389, + 0.059940385 + ] + ] + }, + { + "part": "real", + "spin": -0.5, + "frequencies": [ + 0.000000000, + 0.060120240, + 0.120240481, + 0.180360721 + ], + "components": [ + [ + 0.000000000, + 0.000000000, + 0.000000000 + ], + [ + 0.019862988, + 0.019862988, + 0.019862987 + ], + [ + 0.039813564, + 0.039813565, + 0.039813563 + ], + [ + 0.059940387, + 0.059940389, + 0.059940385 + ] + ] + }, + { + "part": "imaginary", + "spin": -0.5, + "frequencies": [ + 0.000000000, + 0.060120240, + 0.120240481, + 0.180360721 + ], + "components": [ + [ + 0.000000000, + 0.000000000, + 0.000000000 + ], + [ + 0.019862988, + 0.019862988, + 0.019862987 + ], + [ + 0.039813564, + 0.039813565, + 0.039813563 + ], + [ + 0.059940387, + 0.059940389, + 0.059940385 + ] + ] + } + ] } diff --git a/schema/core/reusable/dielectric_tensor_component.json b/schema/core/reusable/dielectric_tensor_component.json new file mode 100644 index 000000000..c30234ac4 --- /dev/null +++ b/schema/core/reusable/dielectric_tensor_component.json @@ -0,0 +1,28 @@ +{ + "$id": "core/reusable/dielectric-tensor-component", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "Dielectric Tensor", + "allOf": [ + { + "$ref": "./frequency_function_matrix.json" + } + ], + "properties": { + "part": { + "description": "Real or imaginary part of the dielectric tensor component", + "type": "string", + "enum": [ + "real", + "imaginary" + ] + }, + "spin": { + "type": "number" + } + }, + "required": [ + "part", + "frequencies", + "components" + ] +} diff --git a/schema/properties_directory/non-scalar/dielectric_tensor.json b/schema/properties_directory/non-scalar/dielectric_tensor.json index 823836ea4..02daebac7 100644 --- a/schema/properties_directory/non-scalar/dielectric_tensor.json +++ b/schema/properties_directory/non-scalar/dielectric_tensor.json @@ -2,22 +2,18 @@ "$id": "properties-directory/non-scalar/dielectric-tensor", "$schema": "http://json-schema.org/draft-04/schema#", "title": "dielectric tensor property", + "description": "The real and imaginary parts of the diagonal elements of the dieletric tensor", "properties": { "name": { "enum": [ "dielectric_tensor" ] }, - "diagonalReal": { - "description": "Real parts of the dielectric tensor diagonal components", - "$ref": "../../core/reusable/frequency_function_matrix.json" - }, - "diagonalImaginary": { - "description": "Imaginary parts of the dielectric tensor diagonal components", - "$ref": "../../core/reusable/frequency_function_matrix.json" - }, - "spin": { - "type": "number" + "values": { + "type": "array", + "items": { + "$ref": "../../core/reusable/dielectric_tensor_component.json" + } } }, "required": [