From e20d288831da5052b7977ca0a1648b0fd92efb4f Mon Sep 17 00:00:00 2001 From: Pranab Das <31024886+pranabdas@users.noreply.github.com> Date: Fri, 27 Oct 2023 18:47:23 +0800 Subject: [PATCH] SOF-6896: fix pseudopotential source definition Make schema definition in consitent with current web-app schema --- example/methods_directory/physical/psp.json | 79 +++++++++++---------- schema/methods_directory/physical/psp.json | 26 +++++-- 2 files changed, 60 insertions(+), 45 deletions(-) diff --git a/example/methods_directory/physical/psp.json b/example/methods_directory/physical/psp.json index eedabf2a8..7f0299b3d 100644 --- a/example/methods_directory/physical/psp.json +++ b/example/methods_directory/physical/psp.json @@ -1,6 +1,5 @@ { - "name": "PAW Pseudopotential method (VASP)", - "path": "/qm/wf/psp/paw", + "slug": "pseudopotential", "categories": { "tier1": "qm", "tier2": "wf", @@ -8,42 +7,46 @@ "subtype": "paw" }, "data": { - "pseudo": [ + "element": "Ru", + "hash": "3349af97451e04faae570056fb6a110b", + "filename": "ru_pbe_dojo-oncv_0.4.upf", + "path": "/export/share/pseudo/ru/gga/pbe/dojo-oncv/0.4/nc/ru_pbe_dojo-oncv_0.4.upf", + "valenceConfiguration": [ { - "hash": "4e058592231fc4e091ac0c92d87797b0", - "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": { - "approximation": "gga", - "functional": "pbe", - "path": "/pb/qm/dft/ksdft/gga?functional=pbe" - }, - "filename": "POTCAR", - "schemaVersion": "0.2.0", - "name": "pseudopotential", - "valenceConfiguration": [ - { - "orbitalName": "3S", - "orbitalIndex": 1, - "principalNumber": 3, - "angularMomentum": 0, - "occupation": 2 - }, - { - "orbitalName": "3P", - "orbitalIndex": 2, - "principalNumber": 3, - "angularMomentum": 1, - "occupation": 2 - } - ], - "inSet": [], - "tags": [] + "orbitalName": "4S", + "orbitalIndex": 1, + "principalNumber": 4, + "angularMomentum": 0, + "occupation": 2.0 + }, + { + "orbitalName": "4P", + "orbitalIndex": 2, + "principalNumber": 4, + "angularMomentum": 1, + "occupation": 6.0 + }, + { + "orbitalName": "4D", + "orbitalIndex": 3, + "principalNumber": 4, + "angularMomentum": 2, + "occupation": 7.0 + }, + { + "orbitalName": "5S", + "orbitalIndex": 4, + "principalNumber": 5, + "angularMomentum": 0, + "occupation": 1.0 } - ] - } + ], + "apps": ["espresso"], + "exchangeCorrelation": { "functional": "pbe", "approximation": "gga" }, + "name": "pseudopotential", + "source": "dojo-oncv", + "type": "nc", + "version": "0.4" + }, + "source": { "info": {}, "type": "exabyte" } } diff --git a/schema/methods_directory/physical/psp.json b/schema/methods_directory/physical/psp.json index 927431f75..0758cfac2 100644 --- a/schema/methods_directory/physical/psp.json +++ b/schema/methods_directory/physical/psp.json @@ -3,15 +3,14 @@ "$schema": "http://json-schema.org/draft-04/schema#", "title": "unit method pseudopotential", "description": "Core-valence separation by means of pseudopotentials (effective potential)", - "allOf": [ - { - "$ref": "../../method/unit_method.json" - } - ], "properties": { "categories": { "$ref": "../../methods_category/physical/qm/wf/psp.json" }, + "slug": { + "type": "string", + "description": "pseudopotential" + }, "data": { "type": "object", "properties": { @@ -23,7 +22,20 @@ } } } + }, + "source": { + "type": "object", + "description": "explains where this came from", + "properties": { + "info": { + "type": "object", + "description": "currently an empty object" + }, + "type": { + "type": "string", + "description": "e.g., exabyte, pslibrary etc." + } + } } - }, - "required": ["categories"] + } }