From f2acf236740227708b567be187501dd8a44cf8a5 Mon Sep 17 00:00:00 2001
From: bennybp <ben@bennyp.org>
Date: Tue, 21 Nov 2023 15:18:16 +0000
Subject: [PATCH] =?UTF-8?q?Deploying=20to=20gh-pages=20from=20@=20MolSSI-B?=
 =?UTF-8?q?SE/basis=5Fset=5Fexchange@f8c059b9ecf34571b358b04a5303b4b4bd8c9?=
 =?UTF-8?q?268=20=F0=9F=9A=80?=
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

---
 bse_cli.html   | 2 +-
 searchindex.js | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/bse_cli.html b/bse_cli.html
index a3d32ee0..918b52b1 100644
--- a/bse_cli.html
+++ b/bse_cli.html
@@ -502,7 +502,7 @@ <h3>get-basis<a class="headerlink" href="#get-basis" title="Link to this heading
 <div class="highlight-text notranslate"><div class="highlight"><pre><span></span>$ bse get-basis sto-3g nwchem
 #----------------------------------------------------------------------
 # Basis Set Exchange
-# Version v0.9.1+52.gad391e62
+# Version v0.9.1+53.gf8c059b9
 # https://www.basissetexchange.org
 #----------------------------------------------------------------------
 #   Basis set: STO-3G
diff --git a/searchindex.js b/searchindex.js
index 8ee0ca30..d359ed64 100644
--- a/searchindex.js
+++ b/searchindex.js
@@ -1 +1 @@
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- Sorting of basis set data": [[7, "module-basis_set_exchange.sort"]], "validator - Validation of basis sets": [[7, "module-basis_set_exchange.validator"]], "Developer Curation API": [[8, "developer-curation-api"]], "curate - Functions for helping to curate data": [[8, "module-basis_set_exchange.curate"]], "Developer FAQ": [[9, "developer-faq"]], "Basis set readers": [[10, "basis-set-readers"]], "readers - Reading formatted basis sets": [[10, "module-basis_set_exchange.readers"]], "Basis set reference writers": [[11, "basis-set-reference-writers"]], "refconverters - Formatting of reference data": [[11, "module-basis_set_exchange.refconverters"]], "Output converters": [[12, "output-converters"]], "writers - Formatting of basis set output": [[12, "module-basis_set_exchange.writers"]], "Basis Set Exchange - Library": [[13, "basis-set-exchange-library"]], "Citation": [[13, "citation"]], "License": [[13, "license"]], "Indices and tables": [[13, "indices-and-tables"]], "Truncation into minimal basis sets": [[14, "truncation-into-minimal-basis-sets"]], "Quickstart and Basic Usage": [[15, "quickstart-and-basic-usage"]], "Importing": [[15, "importing"]], "Determining the library version": [[15, "determining-the-library-version"]], "Getting a basis set from the library": [[15, "getting-a-basis-set-from-the-library"]], "Getting references": [[15, "getting-references"]], "Versioning": [[15, "versioning"]], "Listing Basis Sets and Getting Basis Set Metadata": [[15, "listing-basis-sets-and-getting-basis-set-metadata"]], "Lookup a basis by Role": [[15, "lookup-a-basis-by-role"]], "Filtering basis sets": [[15, "filtering-basis-sets"]], "Basis set and family notes": [[15, "basis-set-and-family-notes"]], "Memoization": [[15, "memoization"]], "Main User API": [[16, "module-basis_set_exchange"]], "REST API Reference": [[17, "rest-api-reference"]], "Note about headers": [[17, "note-about-headers"]], "Specifying Elements": [[17, "specifying-elements"]], "/api/metadata": [[17, "api-metadata"]], "/api/formats": [[17, "api-formats"]], "/api/reference_formats": [[17, "api-reference-formats"]], "/api/basis/<basis_name>/format/<fmt>": [[17, "api-basis-basis-name-format-fmt"]], "/api/references/<basis_name>/format/<fmt>": [[17, "api-references-basis-name-format-fmt"]], "/api/notes/<basis_name>": [[17, "api-notes-basis-name"]], "/api/family_notes/<family>": [[17, "api-family-notes-family"]]}, "indexentries": {"all_element_names() (in module basis_set_exchange.lut)": [[7, "basis_set_exchange.lut.all_element_names"]], "amchar_to_int() (in module basis_set_exchange.lut)": [[7, "basis_set_exchange.lut.amchar_to_int"]], "amint_to_char() (in module basis_set_exchange.lut)": [[7, "basis_set_exchange.lut.amint_to_char"]], "autoabs_basis() (in module basis_set_exchange.manip)": [[7, "basis_set_exchange.manip.autoabs_basis"]], "autoaux_basis() (in module basis_set_exchange.manip)": [[7, "basis_set_exchange.manip.autoaux_basis"]], "basis_name_from_filename() (in module basis_set_exchange.misc)": [[7, "basis_set_exchange.misc.basis_name_from_filename"]], "basis_name_to_filename() (in module basis_set_exchange.misc)": [[7, "basis_set_exchange.misc.basis_name_to_filename"]], "basis_set_exchange.api": [[7, "module-basis_set_exchange.api"]], "basis_set_exchange.bundle": [[7, "module-basis_set_exchange.bundle"]], "basis_set_exchange.compose": [[7, "module-basis_set_exchange.compose"]], "basis_set_exchange.convert": [[7, "module-basis_set_exchange.convert"]], "basis_set_exchange.fileio": [[7, "module-basis_set_exchange.fileio"]], "basis_set_exchange.lut": [[7, "module-basis_set_exchange.lut"]], "basis_set_exchange.manip": [[7, "module-basis_set_exchange.manip"]], "basis_set_exchange.memo": [[7, "module-basis_set_exchange.memo"]], "basis_set_exchange.misc": [[7, "module-basis_set_exchange.misc"]], "basis_set_exchange.notes": [[7, "module-basis_set_exchange.notes"]], "basis_set_exchange.printing": [[7, "module-basis_set_exchange.printing"]], "basis_set_exchange.references": [[7, "module-basis_set_exchange.references"]], "basis_set_exchange.skel": [[7, "module-basis_set_exchange.skel"]], "basis_set_exchange.sort": [[7, "module-basis_set_exchange.sort"]], "basis_set_exchange.validator": [[7, "module-basis_set_exchange.validator"]], "compact_elements() (in module basis_set_exchange.misc)": [[7, "basis_set_exchange.misc.compact_elements"]], "compact_references() (in module basis_set_exchange.references)": [[7, "basis_set_exchange.references.compact_references"]], "component_basis_str() (in module basis_set_exchange.printing)": [[7, "basis_set_exchange.printing.component_basis_str"]], "compose_elemental_basis() (in module basis_set_exchange.compose)": [[7, "basis_set_exchange.compose.compose_elemental_basis"]], "contraction_string() (in module basis_set_exchange.misc)": [[7, "basis_set_exchange.misc.contraction_string"]], "convert_formatted_basis_file() (in module basis_set_exchange.convert)": [[7, "basis_set_exchange.convert.convert_formatted_basis_file"]], "convert_formatted_basis_str() (in module basis_set_exchange.convert)": [[7, "basis_set_exchange.convert.convert_formatted_basis_str"]], "create_bundle() (in module basis_set_exchange.bundle)": [[7, "basis_set_exchange.bundle.create_bundle"]], "create_element_data() (in module basis_set_exchange.manip)": [[7, "basis_set_exchange.manip.create_element_data"]], "create_skel() (in module basis_set_exchange.skel)": [[7, "basis_set_exchange.skel.create_skel"]], "ecp_pot_str() (in module basis_set_exchange.printing)": [[7, "basis_set_exchange.printing.ecp_pot_str"]], "electron_shell_str() (in module basis_set_exchange.printing)": [[7, "basis_set_exchange.printing.electron_shell_str"]], "electron_shells_start() (in module basis_set_exchange.lut)": [[7, "basis_set_exchange.lut.electron_shells_start"]], "element_z_from_name() (in module basis_set_exchange.lut)": [[7, "basis_set_exchange.lut.element_Z_from_name"]], "element_z_from_sym() 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"fix_data_dir() (in module basis_set_exchange.api)": [[7, "basis_set_exchange.api.fix_data_dir"]], "geometric_augmentation() (in module basis_set_exchange.manip)": [[7, "basis_set_exchange.manip.geometric_augmentation"]], "get_all_basis_names() (in module basis_set_exchange.api)": [[7, "basis_set_exchange.api.get_all_basis_names"]], "get_all_filelist() (in module basis_set_exchange.fileio)": [[7, "basis_set_exchange.fileio.get_all_filelist"]], "get_archive_types() (in module basis_set_exchange.bundle)": [[7, "basis_set_exchange.bundle.get_archive_types"]], "get_basis() (in module basis_set_exchange.api)": [[7, "basis_set_exchange.api.get_basis"]], "get_basis_family() (in module basis_set_exchange.api)": [[7, "basis_set_exchange.api.get_basis_family"]], "get_data_dir() (in module basis_set_exchange.api)": [[7, "basis_set_exchange.api.get_data_dir"]], "get_formats() (in module basis_set_exchange.api)": [[7, "basis_set_exchange.api.get_formats"]], "get_reference_formats() (in module basis_set_exchange.api)": [[7, "basis_set_exchange.api.get_reference_formats"]], "get_references() (in module basis_set_exchange.api)": [[7, "basis_set_exchange.api.get_references"]], "get_roles() (in module basis_set_exchange.api)": [[7, "basis_set_exchange.api.get_roles"]], "lookup_basis_by_role() (in module basis_set_exchange.api)": [[7, "basis_set_exchange.api.lookup_basis_by_role"]], "make_general() (in module basis_set_exchange.manip)": [[7, "basis_set_exchange.manip.make_general"]], "max_am() (in module basis_set_exchange.misc)": [[7, "basis_set_exchange.misc.max_am"]], "merge_element_data() (in module basis_set_exchange.manip)": [[7, "basis_set_exchange.manip.merge_element_data"]], "module": [[7, "module-basis_set_exchange.api"], [7, "module-basis_set_exchange.bundle"], [7, "module-basis_set_exchange.compose"], [7, "module-basis_set_exchange.convert"], [7, "module-basis_set_exchange.fileio"], [7, "module-basis_set_exchange.lut"], [7, "module-basis_set_exchange.manip"], [7, "module-basis_set_exchange.memo"], [7, "module-basis_set_exchange.misc"], [7, "module-basis_set_exchange.notes"], [7, "module-basis_set_exchange.printing"], [7, "module-basis_set_exchange.references"], [7, "module-basis_set_exchange.skel"], [7, "module-basis_set_exchange.sort"], [7, "module-basis_set_exchange.validator"], [8, "module-basis_set_exchange.curate"], [10, "module-basis_set_exchange.readers"], [11, "module-basis_set_exchange.refconverters"], [12, "module-basis_set_exchange.writers"], [16, "module-basis_set_exchange"]], "optimize_general() (in module basis_set_exchange.manip)": [[7, "basis_set_exchange.manip.optimize_general"]], "process_notes() (in module basis_set_exchange.notes)": [[7, "basis_set_exchange.notes.process_notes"]], "prune_basis() (in module basis_set_exchange.manip)": [[7, "basis_set_exchange.manip.prune_basis"]], "prune_shell() (in module basis_set_exchange.manip)": [[7, "basis_set_exchange.manip.prune_shell"]], "read_json_basis() (in module basis_set_exchange.fileio)": [[7, "basis_set_exchange.fileio.read_json_basis"]], "read_metadata() (in module basis_set_exchange.fileio)": [[7, "basis_set_exchange.fileio.read_metadata"]], "read_notes_file() (in module basis_set_exchange.fileio)": [[7, "basis_set_exchange.fileio.read_notes_file"]], "read_references() (in module basis_set_exchange.fileio)": [[7, "basis_set_exchange.fileio.read_references"]], "read_schema() (in module basis_set_exchange.fileio)": [[7, "basis_set_exchange.fileio.read_schema"]], "reference_text() (in module basis_set_exchange.references)": [[7, "basis_set_exchange.references.reference_text"]], "remove_free_primitives() (in module basis_set_exchange.manip)": [[7, "basis_set_exchange.manip.remove_free_primitives"]], "remove_primitive() (in module basis_set_exchange.manip)": [[7, "basis_set_exchange.manip.remove_primitive"]], "sort_basis() (in module basis_set_exchange.sort)": [[7, "basis_set_exchange.sort.sort_basis"]], "sort_basis_dict() (in module basis_set_exchange.sort)": [[7, "basis_set_exchange.sort.sort_basis_dict"]], "sort_potentials() (in module basis_set_exchange.sort)": [[7, "basis_set_exchange.sort.sort_potentials"]], "sort_references_dict() (in module basis_set_exchange.sort)": [[7, "basis_set_exchange.sort.sort_references_dict"]], "sort_shell() (in module basis_set_exchange.sort)": [[7, "basis_set_exchange.sort.sort_shell"]], "sort_shells() (in module basis_set_exchange.sort)": [[7, "basis_set_exchange.sort.sort_shells"]], "sort_single_reference() (in module basis_set_exchange.sort)": [[7, "basis_set_exchange.sort.sort_single_reference"]], "transform_basis_name() (in module basis_set_exchange.misc)": [[7, "basis_set_exchange.misc.transform_basis_name"]], "transpose_matrix() (in module basis_set_exchange.misc)": [[7, "basis_set_exchange.misc.transpose_matrix"]], "truhlar_calendarize() (in module basis_set_exchange.manip)": [[7, "basis_set_exchange.manip.truhlar_calendarize"]], "uncontract_general() (in module basis_set_exchange.manip)": [[7, "basis_set_exchange.manip.uncontract_general"]], "uncontract_segmented() (in module basis_set_exchange.manip)": [[7, "basis_set_exchange.manip.uncontract_segmented"]], "uncontract_spdf() (in module basis_set_exchange.manip)": [[7, "basis_set_exchange.manip.uncontract_spdf"]], "validate_data() (in module basis_set_exchange.validator)": [[7, "basis_set_exchange.validator.validate_data"]], "validate_data_dir() (in module basis_set_exchange.validator)": [[7, "basis_set_exchange.validator.validate_data_dir"]], "validate_file() (in module basis_set_exchange.validator)": [[7, "basis_set_exchange.validator.validate_file"]], "version() (in module basis_set_exchange.api)": [[7, "basis_set_exchange.api.version"]], "write_json_basis() (in module basis_set_exchange.fileio)": [[7, "basis_set_exchange.fileio.write_json_basis"]], "write_metadata() (in module basis_set_exchange.fileio)": [[7, "basis_set_exchange.fileio.write_metadata"]], "write_references() (in module 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(in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.compare_basis_sets"]], "compare_ecp_pots() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.compare_ecp_pots"]], "compare_electron_shells() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.compare_electron_shells"]], "compare_elements() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.compare_elements"]], "component_file_refs() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.component_file_refs"]], "create_metadata_file() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.create_metadata_file"]], "diff_basis_dict() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.diff_basis_dict"]], "diff_json_files() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.diff_json_files"]], "ecp_pots_are_equal() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.ecp_pots_are_equal"]], "ecp_pots_are_subset() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.ecp_pots_are_subset"]], "electron_shells_are_equal() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.electron_shells_are_equal"]], "electron_shells_are_subset() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.electron_shells_are_subset"]], "elements_in_files() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.elements_in_files"]], "potentials_difference() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.potentials_difference"]], "shells_difference() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.shells_difference"]], "basis_set_exchange.readers": [[10, "module-basis_set_exchange.readers"]], "get_reader_formats() (in module basis_set_exchange.readers)": [[10, "basis_set_exchange.readers.get_reader_formats"]], "basis_set_exchange.refconverters": [[11, "module-basis_set_exchange.refconverters"]], "convert_references() (in module basis_set_exchange.refconverters)": [[11, "basis_set_exchange.refconverters.convert_references"]], "get_format_extension() (in module basis_set_exchange.refconverters)": [[11, "basis_set_exchange.refconverters.get_format_extension"]], "get_reference_formats() (in module basis_set_exchange.refconverters)": [[11, "basis_set_exchange.refconverters.get_reference_formats"]], "basis_set_exchange.writers": [[12, "module-basis_set_exchange.writers"]], "get_format_extension() (in module basis_set_exchange.writers)": [[12, "basis_set_exchange.writers.get_format_extension"]], "get_writer_formats() (in module basis_set_exchange.writers)": [[12, "basis_set_exchange.writers.get_writer_formats"]], "write_formatted_basis_str() (in module basis_set_exchange.writers)": [[12, "basis_set_exchange.writers.write_formatted_basis_str"]], "basis_set_exchange": [[16, "module-basis_set_exchange"]], "convert_formatted_basis_file() (in module basis_set_exchange)": [[16, "basis_set_exchange.convert_formatted_basis_file"]], "convert_formatted_basis_str() (in module basis_set_exchange)": [[16, "basis_set_exchange.convert_formatted_basis_str"]], "create_bundle() (in module basis_set_exchange)": [[16, "basis_set_exchange.create_bundle"]], "filter_basis_sets() (in module basis_set_exchange)": [[16, "basis_set_exchange.filter_basis_sets"]], "get_all_basis_names() (in module basis_set_exchange)": [[16, "basis_set_exchange.get_all_basis_names"]], "get_archive_types() (in module basis_set_exchange)": [[16, "basis_set_exchange.get_archive_types"]], "get_basis() (in module basis_set_exchange)": [[16, "basis_set_exchange.get_basis"]], "get_basis_family() (in module basis_set_exchange)": [[16, "basis_set_exchange.get_basis_family"]], "get_data_dir() (in module basis_set_exchange)": [[16, "basis_set_exchange.get_data_dir"]], "get_formats() (in module basis_set_exchange)": [[16, "basis_set_exchange.get_formats"]], "get_reader_formats() (in module basis_set_exchange)": [[16, "basis_set_exchange.get_reader_formats"]], "get_reference_formats() (in module basis_set_exchange)": [[16, "basis_set_exchange.get_reference_formats"]], "get_references() (in module basis_set_exchange)": [[16, "basis_set_exchange.get_references"]], "get_roles() (in module basis_set_exchange)": [[16, "basis_set_exchange.get_roles"]], "get_writer_formats() (in module basis_set_exchange)": [[16, "basis_set_exchange.get_writer_formats"]], "lookup_basis_by_role() (in module basis_set_exchange)": [[16, "basis_set_exchange.lookup_basis_by_role"]], "validate_data() (in module basis_set_exchange)": [[16, "basis_set_exchange.validate_data"]], "validate_file() (in module basis_set_exchange)": [[16, "basis_set_exchange.validate_file"]], "version() (in module basis_set_exchange)": [[16, "basis_set_exchange.version"]], "write_formatted_basis_str() (in module basis_set_exchange)": [[16, "basis_set_exchange.write_formatted_basis_str"]]}})
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minimal basis sets": [[14, "truncation-into-minimal-basis-sets"]], "Quickstart and Basic Usage": [[15, "quickstart-and-basic-usage"]], "Importing": [[15, "importing"]], "Determining the library version": [[15, "determining-the-library-version"]], "Getting a basis set from the library": [[15, "getting-a-basis-set-from-the-library"]], "Getting references": [[15, "getting-references"]], "Versioning": [[15, "versioning"]], "Listing Basis Sets and Getting Basis Set Metadata": [[15, "listing-basis-sets-and-getting-basis-set-metadata"]], "Lookup a basis by Role": [[15, "lookup-a-basis-by-role"]], "Filtering basis sets": [[15, "filtering-basis-sets"]], "Basis set and family notes": [[15, "basis-set-and-family-notes"]], "Memoization": [[15, "memoization"]], "Main User API": [[16, "module-basis_set_exchange"]], "REST API Reference": [[17, "rest-api-reference"]], "Note about headers": [[17, "note-about-headers"]], "Specifying Elements": [[17, "specifying-elements"]], "/api/metadata": [[17, "api-metadata"]], "/api/formats": [[17, "api-formats"]], "/api/reference_formats": [[17, "api-reference-formats"]], "/api/basis/<basis_name>/format/<fmt>": [[17, "api-basis-basis-name-format-fmt"]], "/api/references/<basis_name>/format/<fmt>": [[17, "api-references-basis-name-format-fmt"]], "/api/notes/<basis_name>": [[17, "api-notes-basis-name"]], "/api/family_notes/<family>": [[17, "api-family-notes-family"]]}, "indexentries": {"all_element_names() (in module basis_set_exchange.lut)": [[7, "basis_set_exchange.lut.all_element_names"]], "amchar_to_int() (in module basis_set_exchange.lut)": [[7, "basis_set_exchange.lut.amchar_to_int"]], "amint_to_char() (in module basis_set_exchange.lut)": [[7, "basis_set_exchange.lut.amint_to_char"]], "autoabs_basis() (in module basis_set_exchange.manip)": [[7, "basis_set_exchange.manip.autoabs_basis"]], "autoaux_basis() (in module basis_set_exchange.manip)": [[7, "basis_set_exchange.manip.autoaux_basis"]], "basis_name_from_filename() (in module basis_set_exchange.misc)": [[7, "basis_set_exchange.misc.basis_name_from_filename"]], "basis_name_to_filename() (in module basis_set_exchange.misc)": [[7, "basis_set_exchange.misc.basis_name_to_filename"]], "basis_set_exchange.api": [[7, "module-basis_set_exchange.api"]], "basis_set_exchange.bundle": [[7, "module-basis_set_exchange.bundle"]], "basis_set_exchange.compose": [[7, "module-basis_set_exchange.compose"]], "basis_set_exchange.convert": [[7, "module-basis_set_exchange.convert"]], "basis_set_exchange.fileio": [[7, "module-basis_set_exchange.fileio"]], "basis_set_exchange.lut": [[7, "module-basis_set_exchange.lut"]], "basis_set_exchange.manip": [[7, "module-basis_set_exchange.manip"]], "basis_set_exchange.memo": [[7, "module-basis_set_exchange.memo"]], "basis_set_exchange.misc": [[7, "module-basis_set_exchange.misc"]], "basis_set_exchange.notes": [[7, "module-basis_set_exchange.notes"]], "basis_set_exchange.printing": [[7, "module-basis_set_exchange.printing"]], "basis_set_exchange.references": [[7, "module-basis_set_exchange.references"]], "basis_set_exchange.skel": [[7, "module-basis_set_exchange.skel"]], "basis_set_exchange.sort": [[7, "module-basis_set_exchange.sort"]], "basis_set_exchange.validator": [[7, "module-basis_set_exchange.validator"]], "compact_elements() (in module basis_set_exchange.misc)": [[7, "basis_set_exchange.misc.compact_elements"]], "compact_references() (in module basis_set_exchange.references)": [[7, "basis_set_exchange.references.compact_references"]], "component_basis_str() (in module basis_set_exchange.printing)": [[7, "basis_set_exchange.printing.component_basis_str"]], "compose_elemental_basis() (in module basis_set_exchange.compose)": [[7, "basis_set_exchange.compose.compose_elemental_basis"]], "contraction_string() (in module basis_set_exchange.misc)": [[7, "basis_set_exchange.misc.contraction_string"]], "convert_formatted_basis_file() (in module basis_set_exchange.convert)": [[7, "basis_set_exchange.convert.convert_formatted_basis_file"]], "convert_formatted_basis_str() (in module basis_set_exchange.convert)": [[7, "basis_set_exchange.convert.convert_formatted_basis_str"]], "create_bundle() (in module basis_set_exchange.bundle)": [[7, "basis_set_exchange.bundle.create_bundle"]], "create_element_data() (in module basis_set_exchange.manip)": [[7, "basis_set_exchange.manip.create_element_data"]], "create_skel() (in module basis_set_exchange.skel)": [[7, "basis_set_exchange.skel.create_skel"]], "ecp_pot_str() (in module basis_set_exchange.printing)": [[7, "basis_set_exchange.printing.ecp_pot_str"]], "electron_shell_str() (in module basis_set_exchange.printing)": [[7, "basis_set_exchange.printing.electron_shell_str"]], "electron_shells_start() (in module basis_set_exchange.lut)": [[7, "basis_set_exchange.lut.electron_shells_start"]], "element_z_from_name() (in module basis_set_exchange.lut)": [[7, "basis_set_exchange.lut.element_Z_from_name"]], "element_z_from_sym() (in module basis_set_exchange.lut)": [[7, "basis_set_exchange.lut.element_Z_from_sym"]], "element_data_from_z() (in module basis_set_exchange.lut)": [[7, "basis_set_exchange.lut.element_data_from_Z"]], "element_data_from_name() (in module basis_set_exchange.lut)": [[7, "basis_set_exchange.lut.element_data_from_name"]], "element_data_from_sym() (in module basis_set_exchange.lut)": [[7, "basis_set_exchange.lut.element_data_from_sym"]], "element_data_str() (in module basis_set_exchange.printing)": [[7, "basis_set_exchange.printing.element_data_str"]], "element_name_from_z() (in module basis_set_exchange.lut)": [[7, "basis_set_exchange.lut.element_name_from_Z"]], "element_sym_from_z() (in module basis_set_exchange.lut)": [[7, "basis_set_exchange.lut.element_sym_from_Z"]], "expand_elements() (in module basis_set_exchange.misc)": [[7, "basis_set_exchange.misc.expand_elements"]], "filter_basis_sets() (in module basis_set_exchange.api)": [[7, "basis_set_exchange.api.filter_basis_sets"]], "fix_data_dir() (in module basis_set_exchange.api)": [[7, "basis_set_exchange.api.fix_data_dir"]], "geometric_augmentation() (in module basis_set_exchange.manip)": [[7, "basis_set_exchange.manip.geometric_augmentation"]], "get_all_basis_names() (in module basis_set_exchange.api)": [[7, "basis_set_exchange.api.get_all_basis_names"]], "get_all_filelist() (in module basis_set_exchange.fileio)": [[7, "basis_set_exchange.fileio.get_all_filelist"]], "get_archive_types() (in module basis_set_exchange.bundle)": [[7, "basis_set_exchange.bundle.get_archive_types"]], "get_basis() (in module basis_set_exchange.api)": [[7, "basis_set_exchange.api.get_basis"]], "get_basis_family() (in module basis_set_exchange.api)": [[7, "basis_set_exchange.api.get_basis_family"]], "get_data_dir() (in module basis_set_exchange.api)": [[7, "basis_set_exchange.api.get_data_dir"]], "get_formats() (in module basis_set_exchange.api)": [[7, "basis_set_exchange.api.get_formats"]], "get_reference_formats() (in module basis_set_exchange.api)": [[7, "basis_set_exchange.api.get_reference_formats"]], "get_references() (in module basis_set_exchange.api)": [[7, "basis_set_exchange.api.get_references"]], "get_roles() (in module basis_set_exchange.api)": [[7, "basis_set_exchange.api.get_roles"]], "lookup_basis_by_role() (in module basis_set_exchange.api)": [[7, "basis_set_exchange.api.lookup_basis_by_role"]], "make_general() (in module basis_set_exchange.manip)": [[7, "basis_set_exchange.manip.make_general"]], "max_am() (in module basis_set_exchange.misc)": [[7, "basis_set_exchange.misc.max_am"]], "merge_element_data() (in module basis_set_exchange.manip)": [[7, "basis_set_exchange.manip.merge_element_data"]], "module": [[7, "module-basis_set_exchange.api"], [7, "module-basis_set_exchange.bundle"], [7, "module-basis_set_exchange.compose"], [7, "module-basis_set_exchange.convert"], [7, "module-basis_set_exchange.fileio"], [7, "module-basis_set_exchange.lut"], [7, "module-basis_set_exchange.manip"], [7, "module-basis_set_exchange.memo"], [7, "module-basis_set_exchange.misc"], [7, "module-basis_set_exchange.notes"], [7, "module-basis_set_exchange.printing"], [7, "module-basis_set_exchange.references"], [7, "module-basis_set_exchange.skel"], [7, "module-basis_set_exchange.sort"], [7, "module-basis_set_exchange.validator"], [8, "module-basis_set_exchange.curate"], [10, "module-basis_set_exchange.readers"], [11, "module-basis_set_exchange.refconverters"], [12, "module-basis_set_exchange.writers"], [16, "module-basis_set_exchange"]], "optimize_general() (in module basis_set_exchange.manip)": [[7, "basis_set_exchange.manip.optimize_general"]], "process_notes() (in module basis_set_exchange.notes)": [[7, "basis_set_exchange.notes.process_notes"]], "prune_basis() (in module basis_set_exchange.manip)": [[7, "basis_set_exchange.manip.prune_basis"]], "prune_shell() (in module basis_set_exchange.manip)": [[7, "basis_set_exchange.manip.prune_shell"]], "read_json_basis() (in module basis_set_exchange.fileio)": [[7, "basis_set_exchange.fileio.read_json_basis"]], "read_metadata() (in module basis_set_exchange.fileio)": [[7, "basis_set_exchange.fileio.read_metadata"]], "read_notes_file() (in module basis_set_exchange.fileio)": [[7, "basis_set_exchange.fileio.read_notes_file"]], "read_references() (in module basis_set_exchange.fileio)": [[7, "basis_set_exchange.fileio.read_references"]], "read_schema() (in module basis_set_exchange.fileio)": [[7, "basis_set_exchange.fileio.read_schema"]], "reference_text() (in module basis_set_exchange.references)": [[7, "basis_set_exchange.references.reference_text"]], "remove_free_primitives() (in module basis_set_exchange.manip)": [[7, "basis_set_exchange.manip.remove_free_primitives"]], "remove_primitive() (in module basis_set_exchange.manip)": [[7, "basis_set_exchange.manip.remove_primitive"]], "sort_basis() (in module basis_set_exchange.sort)": [[7, "basis_set_exchange.sort.sort_basis"]], "sort_basis_dict() (in module basis_set_exchange.sort)": [[7, "basis_set_exchange.sort.sort_basis_dict"]], "sort_potentials() (in module basis_set_exchange.sort)": [[7, "basis_set_exchange.sort.sort_potentials"]], "sort_references_dict() (in module basis_set_exchange.sort)": [[7, "basis_set_exchange.sort.sort_references_dict"]], "sort_shell() (in module basis_set_exchange.sort)": [[7, "basis_set_exchange.sort.sort_shell"]], "sort_shells() (in module basis_set_exchange.sort)": [[7, "basis_set_exchange.sort.sort_shells"]], "sort_single_reference() (in module basis_set_exchange.sort)": [[7, "basis_set_exchange.sort.sort_single_reference"]], "transform_basis_name() (in module basis_set_exchange.misc)": [[7, "basis_set_exchange.misc.transform_basis_name"]], "transpose_matrix() (in module basis_set_exchange.misc)": [[7, "basis_set_exchange.misc.transpose_matrix"]], "truhlar_calendarize() (in module basis_set_exchange.manip)": [[7, "basis_set_exchange.manip.truhlar_calendarize"]], "uncontract_general() (in module basis_set_exchange.manip)": [[7, "basis_set_exchange.manip.uncontract_general"]], "uncontract_segmented() (in module basis_set_exchange.manip)": [[7, "basis_set_exchange.manip.uncontract_segmented"]], "uncontract_spdf() (in module basis_set_exchange.manip)": [[7, "basis_set_exchange.manip.uncontract_spdf"]], "validate_data() (in module basis_set_exchange.validator)": [[7, "basis_set_exchange.validator.validate_data"]], "validate_data_dir() (in module basis_set_exchange.validator)": [[7, "basis_set_exchange.validator.validate_data_dir"]], "validate_file() (in module basis_set_exchange.validator)": [[7, "basis_set_exchange.validator.validate_file"]], "version() (in module basis_set_exchange.api)": [[7, "basis_set_exchange.api.version"]], "write_json_basis() (in module basis_set_exchange.fileio)": [[7, "basis_set_exchange.fileio.write_json_basis"]], "write_metadata() (in module basis_set_exchange.fileio)": [[7, "basis_set_exchange.fileio.write_metadata"]], "write_references() (in module basis_set_exchange.fileio)": [[7, "basis_set_exchange.fileio.write_references"]], "add_basis() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.add_basis"]], "add_basis_from_dict() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.add_basis_from_dict"]], "add_from_components() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.add_from_components"]], "basis_comparison_report() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.basis_comparison_report"]], "basis_set_exchange.curate": [[8, "module-basis_set_exchange.curate"]], "compare_basis() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.compare_basis"]], "compare_basis_against_file() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.compare_basis_against_file"]], "compare_basis_files() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.compare_basis_files"]], "compare_basis_sets() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.compare_basis_sets"]], "compare_ecp_pots() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.compare_ecp_pots"]], "compare_electron_shells() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.compare_electron_shells"]], "compare_elements() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.compare_elements"]], "component_file_refs() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.component_file_refs"]], "create_metadata_file() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.create_metadata_file"]], "diff_basis_dict() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.diff_basis_dict"]], "diff_json_files() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.diff_json_files"]], "ecp_pots_are_equal() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.ecp_pots_are_equal"]], "ecp_pots_are_subset() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.ecp_pots_are_subset"]], "electron_shells_are_equal() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.electron_shells_are_equal"]], "electron_shells_are_subset() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.electron_shells_are_subset"]], "elements_in_files() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.elements_in_files"]], "potentials_difference() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.potentials_difference"]], "shells_difference() (in module basis_set_exchange.curate)": [[8, "basis_set_exchange.curate.shells_difference"]], "basis_set_exchange.readers": [[10, "module-basis_set_exchange.readers"]], "get_reader_formats() (in module basis_set_exchange.readers)": [[10, "basis_set_exchange.readers.get_reader_formats"]], "basis_set_exchange.refconverters": [[11, "module-basis_set_exchange.refconverters"]], "convert_references() (in module basis_set_exchange.refconverters)": [[11, "basis_set_exchange.refconverters.convert_references"]], "get_format_extension() (in module basis_set_exchange.refconverters)": [[11, "basis_set_exchange.refconverters.get_format_extension"]], "get_reference_formats() (in module basis_set_exchange.refconverters)": [[11, "basis_set_exchange.refconverters.get_reference_formats"]], "basis_set_exchange.writers": [[12, "module-basis_set_exchange.writers"]], "get_format_extension() (in module basis_set_exchange.writers)": [[12, "basis_set_exchange.writers.get_format_extension"]], "get_writer_formats() (in module basis_set_exchange.writers)": [[12, "basis_set_exchange.writers.get_writer_formats"]], "write_formatted_basis_str() (in module basis_set_exchange.writers)": [[12, "basis_set_exchange.writers.write_formatted_basis_str"]], "basis_set_exchange": [[16, "module-basis_set_exchange"]], "convert_formatted_basis_file() (in module basis_set_exchange)": [[16, "basis_set_exchange.convert_formatted_basis_file"]], "convert_formatted_basis_str() (in module basis_set_exchange)": [[16, "basis_set_exchange.convert_formatted_basis_str"]], "create_bundle() (in module basis_set_exchange)": [[16, "basis_set_exchange.create_bundle"]], "filter_basis_sets() (in module basis_set_exchange)": [[16, "basis_set_exchange.filter_basis_sets"]], "get_all_basis_names() (in module basis_set_exchange)": [[16, "basis_set_exchange.get_all_basis_names"]], "get_archive_types() (in module basis_set_exchange)": [[16, "basis_set_exchange.get_archive_types"]], "get_basis() (in module basis_set_exchange)": [[16, "basis_set_exchange.get_basis"]], "get_basis_family() (in module basis_set_exchange)": [[16, "basis_set_exchange.get_basis_family"]], "get_data_dir() (in module basis_set_exchange)": [[16, "basis_set_exchange.get_data_dir"]], "get_formats() (in module basis_set_exchange)": [[16, "basis_set_exchange.get_formats"]], "get_reader_formats() (in module basis_set_exchange)": [[16, "basis_set_exchange.get_reader_formats"]], "get_reference_formats() (in module basis_set_exchange)": [[16, "basis_set_exchange.get_reference_formats"]], "get_references() (in module basis_set_exchange)": [[16, "basis_set_exchange.get_references"]], "get_roles() (in module basis_set_exchange)": [[16, "basis_set_exchange.get_roles"]], "get_writer_formats() (in module basis_set_exchange)": [[16, "basis_set_exchange.get_writer_formats"]], "lookup_basis_by_role() (in module basis_set_exchange)": [[16, "basis_set_exchange.lookup_basis_by_role"]], "validate_data() (in module basis_set_exchange)": [[16, "basis_set_exchange.validate_data"]], "validate_file() (in module basis_set_exchange)": [[16, "basis_set_exchange.validate_file"]], "version() (in module basis_set_exchange)": [[16, "basis_set_exchange.version"]], "write_formatted_basis_str() (in module basis_set_exchange)": [[16, "basis_set_exchange.write_formatted_basis_str"]]}})
\ No newline at end of file