├── .gitignore ├── .gitmodules ├── src └── v0.1.0 │ ├── json-schema │ └── cif.yaml │ ├── standards │ └── cif.yaml │ ├── properties │ └── structures │ │ ├── _cif_refine_ls_r_i_factor.yaml │ │ ├── _cif_refine_ls_r_factor_all.yaml │ │ ├── _cif_refine_ls_r_factor_gt.yaml │ │ ├── _cif_refine_ls_wr_factor_gt.yaml │ │ ├── _cif_refine_ls_wr_factor_all.yaml │ │ ├── _cif_refine_ls_wr_factor_ref.yaml │ │ ├── _cif_refine_ls_r_fsqd_factor.yaml │ │ ├── _cif_cell_formula_units_z.yaml │ │ ├── _cif_cell_volume.yaml │ │ ├── _cif_cell_angle_beta.yaml │ │ ├── _cif_cell_angle_alpha.yaml │ │ ├── _cif_cell_angle_gamma.yaml │ │ ├── _cif_cell_length_a.yaml │ │ ├── _cif_cell_length_b.yaml │ │ └── _cif_cell_length_c.yaml │ └── entrytypes │ └── structures.yaml ├── README.md ├── LICENSE └── GNUmakefile /.gitignore: -------------------------------------------------------------------------------- 1 | __pycache__/ 2 | *.py[cod] 3 | .DS_Store 4 | .project 5 | .pydevproject 6 | *~ 7 | output 8 | venv 9 | -------------------------------------------------------------------------------- /.gitmodules: -------------------------------------------------------------------------------- 1 | [submodule "tools/optimade-property-tools"] 2 | path = dependencies/submodules/optimade-property-tools 3 | url = https://github.com/Materials-Consortia/optimade-property-tools.git 4 | [submodule "dependencies/submodules/schemas"] 5 | path = dependencies/submodules/schemas 6 | url = https://github.com/Materials-Consortia/schemas 7 | -------------------------------------------------------------------------------- /src/v0.1.0/json-schema/cif.yaml: -------------------------------------------------------------------------------- 1 | $schema: "https://json-schema.org/draft/2020-12/schema" 2 | $id: "https://schemas.optimade.org/namespaces/cif/v0.1/json-schema/cif" 3 | title: "JSON Schema for cif definition provider" 4 | description: "JSON Schema for cif definition provider" 5 | endpoints: 6 | structures: 7 | $$inherit: "/entrytypes/structures" -------------------------------------------------------------------------------- /src/v0.1.0/standards/cif.yaml: -------------------------------------------------------------------------------- 1 | $$schema: "https://schemas.optimade.org/meta/v1.2/optimade/standard_definition" 2 | $id: "https://schemas.optimade.org/namespaces/cif/v0.1/standards/cif" 3 | title: "Standard defined by the cif definition provider" 4 | description: "Standard defined by the cif definition provider" 5 | x-optimade-definition: 6 | label: "cif_standard" 7 | kind: "standard" 8 | format: "1.2" 9 | version: "0.1.0" 10 | name: "cif" 11 | entrytypes: 12 | structures: 13 | $$inherit: "/entrytypes/structures" 14 | x-optimade-requirements: 15 | support: "may" -------------------------------------------------------------------------------- /src/v0.1.0/properties/structures/_cif_refine_ls_r_i_factor.yaml: -------------------------------------------------------------------------------- 1 | $$schema: "https://schemas.optimade.org/meta/v1.2/optimade/property_definition" 2 | $id: "https://schemas.optimade.org/namespaces/cif/v0.1/properties/structures/_cif_refine_ls_r_i_factor" 3 | title: "TO BE COMPLETED" 4 | x-optimade-type: "float" 5 | x-optimade-definition: 6 | kind: "property" 7 | version: "0.1.0" 8 | format: "1.2" 9 | name: "_cif_refine_ls_r_i_factor" 10 | label: "_cif_refine_ls_r_i_factor_structures" 11 | type: 12 | - "number" 13 | - "null" 14 | description: |- 15 | TO BE COMPLETED 16 | x-optimade-unit: "TO BE COMPLETED" -------------------------------------------------------------------------------- /src/v0.1.0/properties/structures/_cif_refine_ls_r_factor_all.yaml: -------------------------------------------------------------------------------- 1 | $$schema: "https://schemas.optimade.org/meta/v1.2/optimade/property_definition" 2 | $id: "https://schemas.optimade.org/namespaces/cif/v0.1/properties/structures/_cif_refine_ls_r_factor_all" 3 | title: "TO BE COMPLETED" 4 | x-optimade-type: "float" 5 | x-optimade-definition: 6 | kind: "property" 7 | version: "0.1.0" 8 | format: "1.2" 9 | name: "_cif_refine_ls_r_factor_all" 10 | label: "_cif_refine_ls_r_factor_all_structures" 11 | type: 12 | - "number" 13 | - "null" 14 | description: |- 15 | TO BE COMPLETED 16 | x-optimade-unit: "dimensionless" -------------------------------------------------------------------------------- /src/v0.1.0/properties/structures/_cif_refine_ls_r_factor_gt.yaml: -------------------------------------------------------------------------------- 1 | $$schema: "https://schemas.optimade.org/meta/v1.2/optimade/property_definition" 2 | $id: "https://schemas.optimade.org/namespaces/cif/v0.1/properties/structures/_cif_refine_ls_r_factor_gt" 3 | title: "TO BE COMPLETED" 4 | x-optimade-type: "float" 5 | x-optimade-definition: 6 | kind: "property" 7 | version: "0.1.0" 8 | format: "1.2" 9 | name: "_cif_refine_ls_r_factor_gt" 10 | label: "_cif_refine_ls_r_factor_gt_structures" 11 | type: 12 | - "number" 13 | - "null" 14 | description: |- 15 | TO BE COMPLETED 16 | x-optimade-unit: "dimensionless" -------------------------------------------------------------------------------- /src/v0.1.0/properties/structures/_cif_refine_ls_wr_factor_gt.yaml: -------------------------------------------------------------------------------- 1 | $$schema: "https://schemas.optimade.org/meta/v1.2/optimade/property_definition" 2 | $id: "https://schemas.optimade.org/namespaces/cif/v0.1/properties/structures/_cif_refine_ls_wr_factor_gt" 3 | title: "TO BE COMPLETED" 4 | x-optimade-type: "float" 5 | x-optimade-definition: 6 | kind: "property" 7 | version: "0.1.0" 8 | format: "1.2" 9 | name: "_cif_refine_ls_wr_factor_gt" 10 | label: "_cif_refine_ls_wr_factor_gt_structures" 11 | type: 12 | - "number" 13 | - "null" 14 | description: |- 15 | TO BE COMPLETED 16 | x-optimade-unit: "dimensionless" -------------------------------------------------------------------------------- /src/v0.1.0/properties/structures/_cif_refine_ls_wr_factor_all.yaml: -------------------------------------------------------------------------------- 1 | $$schema: "https://schemas.optimade.org/meta/v1.2/optimade/property_definition" 2 | $id: "https://schemas.optimade.org/namespaces/cif/v0.1/properties/structures/_cif_refine_ls_wr_factor_all" 3 | title: "TO BE COMPLETED" 4 | x-optimade-type: "float" 5 | x-optimade-definition: 6 | kind: "property" 7 | version: "0.1.0" 8 | format: "1.2" 9 | name: "_cif_refine_ls_wr_factor_all" 10 | label: "_cif_refine_ls_wr_factor_all_structures" 11 | type: 12 | - "number" 13 | - "null" 14 | description: |- 15 | TO BE COMPLETED 16 | x-optimade-unit: "dimensionless" -------------------------------------------------------------------------------- /src/v0.1.0/properties/structures/_cif_refine_ls_wr_factor_ref.yaml: -------------------------------------------------------------------------------- 1 | $$schema: "https://schemas.optimade.org/meta/v1.2/optimade/property_definition" 2 | $id: "https://schemas.optimade.org/namespaces/cif/v0.1/properties/structures/_cif_refine_ls_wr_factor_ref" 3 | title: "TO BE COMPLETED" 4 | x-optimade-type: "float" 5 | x-optimade-definition: 6 | kind: "property" 7 | version: "0.1.0" 8 | format: "1.2" 9 | name: "_cif_refine_ls_wr_factor_ref" 10 | label: "_cif_refine_ls_wr_factor_ref_structures" 11 | type: 12 | - "number" 13 | - "null" 14 | description: |- 15 | TO BE COMPLETED 16 | x-optimade-unit: "dimensionless" -------------------------------------------------------------------------------- /src/v0.1.0/properties/structures/_cif_refine_ls_r_fsqd_factor.yaml: -------------------------------------------------------------------------------- 1 | $$schema: "https://schemas.optimade.org/meta/v1.2/optimade/property_definition" 2 | $id: "https://schemas.optimade.org/namespaces/cif/v0.1/properties/structures/_cif_refine_ls_r_fsqd_factor" 3 | title: "TO BE COMPLETED" 4 | x-optimade-type: "float" 5 | x-optimade-definition: 6 | kind: "property" 7 | version: "0.1.0" 8 | format: "1.2" 9 | name: "_cif_refine_ls_r_fsqd_factor" 10 | label: "_cif_refine_ls_r_fsqd_factor_structures" 11 | type: 12 | - "number" 13 | - "null" 14 | description: |- 15 | TO BE COMPLETED 16 | x-optimade-unit: "TO BE COMPLETED" -------------------------------------------------------------------------------- /src/v0.1.0/properties/structures/_cif_cell_formula_units_z.yaml: -------------------------------------------------------------------------------- 1 | $$schema: "https://schemas.optimade.org/meta/v1.2/optimade/property_definition" 2 | $id: "https://schemas.optimade.org/namespaces/cif/v0.1/properties/structures/_cif_cell_formula_units_z" 3 | title: "The number of the formula units in the unit cell" 4 | x-optimade-type: "float" 5 | x-optimade-definition: 6 | kind: "property" 7 | version: "0.1.0" 8 | format: "1.2" 9 | name: "_cif_cell_formula_units_z" 10 | label: "_cif_cell_formula_units_z_structures" 11 | type: 12 | - "number" 13 | - "null" 14 | description: |- 15 | The number of the formula units in the unit cell. 16 | 17 | Corresponds to the tag _cell_formulat_units_z in the Core CIF dictionary. 18 | x-optimade-unit: "dimensionless" -------------------------------------------------------------------------------- /src/v0.1.0/properties/structures/_cif_cell_volume.yaml: -------------------------------------------------------------------------------- 1 | $$schema: "https://schemas.optimade.org/meta/v1.2/optimade/property_definition" 2 | $id: "https://schemas.optimade.org/namespaces/cif/v0.1/properties/structures/_cif_cell_volume" 3 | title: "Cell volume V in angstroms cubed" 4 | x-optimade-type: "float" 5 | x-optimade-definition: 6 | kind: "property" 7 | version: "0.1.0" 8 | format: "1.2" 9 | name: "_cif_cell_volume" 10 | label: "_cif_cell_volume_structures" 11 | type: 12 | - "number" 13 | - "null" 14 | description: |- 15 | Cell volume V in angstroms cubed. 16 | 17 | Corresponds to the tag _cell_volume in the Core CIF dictionary. 18 | x-optimade-unit-definitions: 19 | - $$inherit: "/v1.2/units/si/general/angstrom" 20 | x-optimade-unit: "angstrom^3" -------------------------------------------------------------------------------- /src/v0.1.0/properties/structures/_cif_cell_angle_beta.yaml: -------------------------------------------------------------------------------- 1 | $$schema: "https://schemas.optimade.org/meta/v1.2/optimade/property_definition" 2 | $id: "https://schemas.optimade.org/namespaces/cif/v0.1/properties/structures/_cif_cell_angle_beta" 3 | title: "Unit-cell angle beta" 4 | x-optimade-type: "float" 5 | x-optimade-definition: 6 | kind: "property" 7 | version: "0.1.0" 8 | format: "1.2" 9 | name: "_cif_cell_angle_beta" 10 | label: "_cif_cell_angle_beta_structures" 11 | type: 12 | - "number" 13 | - "null" 14 | description: |- 15 | Unit-cell angle of the reported structure in degrees. 16 | 17 | Corresponds to the tag _cell_angle_beta in the Core CIF dictionary. 18 | x-optimade-unit-definitions: 19 | - $$inherit: "/v1.2/units/si/general/degree" 20 | x-optimade-unit: "degree" 21 | -------------------------------------------------------------------------------- /src/v0.1.0/properties/structures/_cif_cell_angle_alpha.yaml: -------------------------------------------------------------------------------- 1 | $$schema: "https://schemas.optimade.org/meta/v1.2/optimade/property_definition" 2 | $id: "https://schemas.optimade.org/namespaces/cif/v0.1/properties/structures/_cif_cell_angle_alpha" 3 | title: "Unit-cell angle alpha" 4 | x-optimade-type: "float" 5 | x-optimade-definition: 6 | kind: "property" 7 | version: "0.1.0" 8 | format: "1.2" 9 | name: "_cif_cell_angle_alpha" 10 | label: "_cif_cell_angle_alpha_structures" 11 | type: 12 | - "number" 13 | - "null" 14 | description: |- 15 | Unit-cell angle of the reported structure in degrees. 16 | 17 | Corresponds to the tag _cell_angle_alpha in the Core CIF dictionary. 18 | x-optimade-unit-definitions: 19 | - $$inherit: "/v1.2/units/si/general/degree" 20 | x-optimade-unit: "degree" 21 | -------------------------------------------------------------------------------- /src/v0.1.0/properties/structures/_cif_cell_angle_gamma.yaml: -------------------------------------------------------------------------------- 1 | $$schema: "https://schemas.optimade.org/meta/v1.2/optimade/property_definition" 2 | $id: "https://schemas.optimade.org/namespaces/cif/v0.1/properties/structures/_cif_cell_angle_gamma" 3 | title: "Unit-cell angle gamma" 4 | x-optimade-type: "float" 5 | x-optimade-definition: 6 | kind: "property" 7 | version: "0.1.0" 8 | format: "1.2" 9 | name: "_cif_cell_angle_gamma" 10 | label: "_cif_cell_angle_gamma_structures" 11 | type: 12 | - "number" 13 | - "null" 14 | description: |- 15 | Unit-cell angle of the reported structure in degrees. 16 | 17 | Corresponds to the tag _cell_angle_gamma in the Core CIF dictionary. 18 | x-optimade-unit-definitions: 19 | - $$inherit: "/v1.2/units/si/general/degree" 20 | x-optimade-unit: "degree" 21 | -------------------------------------------------------------------------------- /src/v0.1.0/properties/structures/_cif_cell_length_a.yaml: -------------------------------------------------------------------------------- 1 | $$schema: "https://schemas.optimade.org/meta/v1.2/optimade/property_definition" 2 | $id: "https://schemas.optimade.org/namespaces/cif/v0.1/properties/structures/_cif_cell_length_a" 3 | title: "Unit-cell length a" 4 | x-optimade-type: "float" 5 | x-optimade-definition: 6 | kind: "property" 7 | version: "0.1.0" 8 | format: "1.2" 9 | name: "_cif_cell_length_a" 10 | label: "_cif_cell_length_a_structures" 11 | type: 12 | - "number" 13 | - "null" 14 | description: |- 15 | Unit-cell length in angstroms corresponding to the structure 16 | reported. 17 | 18 | Corresponds to the tag _cell_length_a in the Core CIF dictionary. 19 | x-optimade-unit-definitions: 20 | - $$inherit: "/v1.2/units/si/general/angstrom" 21 | x-optimade-unit: "angstrom" -------------------------------------------------------------------------------- /src/v0.1.0/properties/structures/_cif_cell_length_b.yaml: -------------------------------------------------------------------------------- 1 | $$schema: "https://schemas.optimade.org/meta/v1.2/optimade/property_definition" 2 | $id: "https://schemas.optimade.org/namespaces/cif/v0.1/properties/structures/_cif_cell_length_b" 3 | title: "Unit-cell length b" 4 | x-optimade-type: "float" 5 | x-optimade-definition: 6 | kind: "property" 7 | version: "0.1.0" 8 | format: "1.2" 9 | name: "_cif_cell_length_b" 10 | label: "_cif_cell_length_b_structures" 11 | type: 12 | - "number" 13 | - "null" 14 | description: |- 15 | Unit-cell length in angstroms corresponding to the structure 16 | reported. 17 | 18 | Corresponds to the tag _cell_length_b in the Core CIF dictionary. 19 | x-optimade-unit-definitions: 20 | - $$inherit: "/v1.2/units/si/general/angstrom" 21 | x-optimade-unit: "angstrom" -------------------------------------------------------------------------------- /src/v0.1.0/properties/structures/_cif_cell_length_c.yaml: -------------------------------------------------------------------------------- 1 | $$schema: "https://schemas.optimade.org/meta/v1.2/optimade/property_definition" 2 | $id: "https://schemas.optimade.org/namespaces/cif/v0.1/properties/structures/_cif_cell_length_c" 3 | title: "Unit-cell length c" 4 | x-optimade-type: "float" 5 | x-optimade-definition: 6 | kind: "property" 7 | version: "0.1.0" 8 | format: "1.2" 9 | name: "_cif_cell_length_c" 10 | label: "_cif_cell_length_c_structures" 11 | type: 12 | - "number" 13 | - "null" 14 | description: |- 15 | Unit-cell length in angstroms corresponding to the structure 16 | reported. 17 | 18 | Corresponds to the tag _cell_length_c in the Core CIF dictionary. 19 | x-optimade-unit-definitions: 20 | - $$inherit: "/v1.2/units/si/general/angstrom" 21 | x-optimade-unit: "angstrom" -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | # namespace-cif 2 | 3 | Repository for the cif namespace. 4 | **Note: this is presently to be regarded as extremely experimental** 5 | 6 | 1. Clone this repo (with submodules for tools) 7 | ``` 8 | git clone --recurse-submodules https://github.com/Materials-Consortia/namespace-cif.git 9 | ``` 10 | Or, if you have already cloned this repo without the submodules, init them with: 11 | ``` 12 | git submodule update --init --recursive 13 | ``` 14 | 15 | 2. Run make. 16 | 17 | 4. Output appears in `output/`, check the standards document with, e.g.: 18 | ``` 19 | firefox output/v0.1.0/standards/cif 20 | ``` 21 | 22 | Notes: 23 | 24 | - For prettifed HTML output add `schemas_html_pretty=true` when running make: 25 | ``` 26 | make schemas_html_pretty=true 27 | ``` 28 | 29 | - To generate HTML output with `.html` extensions (instead of extensionless): 30 | ``` 31 | make schemas_html_ext=true 32 | ``` 33 | (Less suited for filesystem browsing, but works as intended when served e.g. via GitHub pages) -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- 1 | MIT License 2 | 3 | Copyright (c) 2024 Open Databases Integration for Materials Design 4 | 5 | Permission is hereby granted, free of charge, to any person obtaining a copy 6 | of this software and associated documentation files (the "Software"), to deal 7 | in the Software without restriction, including without limitation the rights 8 | to use, copy, modify, merge, publish, distribute, sublicense, and/or sell 9 | copies of the Software, and to permit persons to whom the Software is 10 | furnished to do so, subject to the following conditions: 11 | 12 | The above copyright notice and this permission notice shall be included in all 13 | copies or substantial portions of the Software. 14 | 15 | THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR 16 | IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, 17 | FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE 18 | AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER 19 | LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, 20 | OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE 21 | SOFTWARE. 22 | -------------------------------------------------------------------------------- /GNUmakefile: -------------------------------------------------------------------------------- 1 | #---*- Makefile -*------------------------------------------------------- 2 | 3 | # Use "make schemas schemas_html_pretty=true" to apply OPTIMADE styling to the html pages 4 | 5 | # Use "make schemas schemas_html_ext=true" to generate html files with .html extensions also for files meant to be served 6 | # without extensions, which is useful for hosting, e.g., on github that automatically redirects URLs without extensions. 7 | 8 | .PHONY: all 9 | all: schemas 10 | 11 | ############################### 12 | # Basic configuration options # 13 | ############################### 14 | 15 | # Path to the process_schemas program 16 | PROCESS_SCHEMAS=dependencies/submodules/optimade-property-tools/bin/process_schemas 17 | # The base of the URI for the generated property definitions 18 | BASEID=https://schemas.optimade.org/namespaces/cif/v0.1/ 19 | # The versioned directory being processed 20 | BASEDIR=src/v0.1.0 21 | # The versions of the meta-schemas to use 22 | META_SCHEMA_VER=v1.2 23 | 24 | ################################# 25 | # Advanced configuation options # 26 | ################################# 27 | 28 | # Path to the OPTIMADE schemas repo 29 | OPTIMADE_SCHEMAS_DIR=dependencies/submodules/schemas 30 | # Path to the meta-schemas to use 31 | META_SCHEMA_PATH=$(OPTIMADE_SCHEMAS_DIR)/meta/$(META_SCHEMA_VER) 32 | # Add the OPTIMADE schemas repo as a path relative to which resolve $$inherit 33 | RESOLVE_PATHS_ARGS=--resolve-path $(OPTIMADE_SCHEMAS_DIR)/defs 34 | 35 | 36 | ifeq ($(origin schemas_html_pretty), undefined) 37 | OPTIMADE_HTML_HEADER ?= 38 | OPTIMADE_HTML_TOP ?= 39 | else 40 | OPTIMADE_HTML_HEADER = 41 | OPTIMADE_HTML_TOP =
42 | endif 43 | 44 | SCHEMAS := $(wildcard src/*/*/*/*/*/*.yaml src/*/*/*/*/*.yaml src/*/*/*/*.yaml src/*/*/*.yaml src/*/*.yaml) 45 | SCHEMAS_JSON = $(patsubst src/%.yaml,output/%.json,$(SCHEMAS)) 46 | SCHEMAS_MD = $(patsubst src/%.yaml,output/%.md,$(SCHEMAS)) 47 | 48 | ifeq ($(origin schemas_html_ext), undefined) 49 | SCHEMAS_HTML := $(patsubst src/%.yaml,output/%,$(SCHEMAS)) 50 | SCHEMAS_HTML_EXT = 51 | else 52 | SCHEMAS_HTML := $(patsubst src/%.yaml,output/%.html,$(SCHEMAS)) 53 | SCHEMAS_HTML_EXT = .html 54 | endif 55 | 56 | EXT_SCHEMAS := $(filter-out dependencies/submodules/optimade-property-tools/external/json-schema/LICENSE, $(wildcard dependencies/submodules/optimade-property-tools/external/json-schema/*)) 57 | EXT_SCHEMAS_ARGS := $(foreach schema,$(EXT_SCHEMAS),--schema $(schema)) 58 | 59 | META_SCHEMAS_JSON := $(wildcard $(META_SCHEMA_PATH)/optimade/*.json) 60 | META_SCHEMAS_ARGS := $(foreach schema,$(META_SCHEMAS_JSON),--schema $(schema)) 61 | 62 | INDEXES := $(wildcard src/*) 63 | INDEXES_HTML := $(patsubst src/%,output/%/index.html,$(INDEXES)) 64 | 65 | .PHONY: schemas 66 | 67 | schemas: $(SCHEMAS_JSON) $(SCHEMAS_MD) $(SCHEMAS_HTML) $(INDEXES_HTML) 68 | 69 | output/%.json: src/%.yaml $(META_SCHEMAS_JSON) 70 | mkdir -p "$(dir $@)" 71 | $(PROCESS_SCHEMAS) --remove-null $(RESOLVE_PATHS_ARGS) --basedir "$(BASEDIR)" --baseid "$(BASEID)" $(META_SCHEMAS_ARGS) $(EXT_SCHEMAS_ARGS) --output "$@" "$<" 72 | 73 | output/%.md: src/%.yaml 74 | mkdir -p "$(dir $@)" 75 | $(PROCESS_SCHEMAS) --remove-null -f md $(RESOLVE_PATHS_ARGS) --basedir "$(BASEDIR)" --baseid "$(BASEID)" --output "$@" "$<" 76 | 77 | $(SCHEMAS_HTML): output/%$(SCHEMAS_HTML_EXT): src/%.yaml 78 | mkdir -p "$(dir $@)" 79 | $(PROCESS_SCHEMAS) --remove-null -f html $(RESOLVE_PATHS_ARGS) --basedir "$(BASEDIR)" --baseid "$(BASEID)" --html-header '$(OPTIMADE_HTML_HEADER)' --html-top '$(OPTIMADE_HTML_TOP)' --output "$@" "$<" 80 | 81 | output/%/index.html: src/% $(SCHEMAS) 82 | mkdir -p "$(dir $@)" 83 | $(PROCESS_SCHEMAS) --index --basedir "$(BASEDIR)" --baseid "$(BASEID)" $(RESOLVE_PATHS_ARGS) -f html --html-header '$(OPTIMADE_HTML_HEADER)' --html-top '$(OPTIMADE_HTML_TOP)' $(EXT_SCHEMAS_ARGS) --output "$@" "$<" 84 | 85 | .PHONY: clean clean_schemas 86 | 87 | clean: clean_schemas 88 | 89 | clean_schemas: 90 | rm -rf output 91 | -------------------------------------------------------------------------------- /src/v0.1.0/entrytypes/structures.yaml: -------------------------------------------------------------------------------- 1 | $$schema: "https://schemas.optimade.org/meta/v1.2/optimade/entrytype_definition" 2 | $id: "https://schemas.optimade.org/namespaces/cif/v0.1/entrytypes/structures" 3 | type: object 4 | title: "Additional properties for structure endpoint defined by cif definition provider" 5 | x-optimade-definition: 6 | kind: "entrytype" 7 | format: "1.2" 8 | version: "0.1.0" 9 | name: "structures" 10 | label: "structures_entrytype_cif" 11 | properties: 12 | _cif_cell_length_a: 13 | $$inherit: "/properties/structures/_cif_cell_length_a" 14 | x-optimade-implementation: 15 | support: "may" 16 | sortable: false 17 | query-support: "none" 18 | response-level: "yes" 19 | _cif_cell_length_b: 20 | $$inherit: "/properties/structures/_cif_cell_length_b" 21 | x-optimade-implementation: 22 | support: "may" 23 | sortable: false 24 | query-support: "none" 25 | response-level: "yes" 26 | _cif_cell_length_c: 27 | $$inherit: "/properties/structures/_cif_cell_length_c" 28 | x-optimade-implementation: 29 | support: "may" 30 | sortable: false 31 | query-support: "none" 32 | response-level: "yes" 33 | _cif_cell_angle_alpha: 34 | $$inherit: "/properties/structures/_cif_cell_angle_alpha" 35 | x-optimade-implementation: 36 | support: "may" 37 | sortable: false 38 | query-support: "none" 39 | response-level: "yes" 40 | _cif_cell_angle_beta: 41 | $$inherit: "/properties/structures/_cif_cell_angle_beta" 42 | x-optimade-implementation: 43 | support: "may" 44 | sortable: false 45 | query-support: "none" 46 | response-level: "yes" 47 | _cif_cell_angle_gamma: 48 | $$inherit: "/properties/structures/_cif_cell_angle_gamma" 49 | x-optimade-implementation: 50 | support: "may" 51 | sortable: false 52 | query-support: "none" 53 | response-level: "yes" 54 | _cif_cell_volume: 55 | $$inherit: "/properties/structures/_cif_cell_volume" 56 | x-optimade-implementation: 57 | support: "may" 58 | sortable: false 59 | query-support: "none" 60 | response-level: "yes" 61 | _cif_cell_formula_units_z: 62 | $$inherit: "/properties/structures/_cif_cell_formula_units_z" 63 | x-optimade-implementation: 64 | support: "may" 65 | sortable: false 66 | query-support: "none" 67 | response-level: "yes" 68 | #TU: Commented out pending further discussion on what to include regarding R factors 69 | # _cif_refine_ls_r_factor_all: 70 | # $$inherit: "/properties/structures/_cif_refine_ls_r_factor_all" 71 | # x-optimade-implementation: 72 | # support: "may" 73 | # sortable: false 74 | # qury-support: "nonee" 75 | # response-level: "yes" 76 | # _cif_refine_ls_r_fsqd_factor: 77 | # $$inherit: "/properties/structures/_cif_refine_ls_r_fsqd_factor" 78 | # x-optimade-implementation: 79 | # support: "may" 80 | # sortable: false 81 | # qury-support: "nonee" 82 | # response-level: "yes" 83 | # _cif_refine_ls_r_i_factor: 84 | # $$inherit: "/properties/structures/_cif_refine_ls_r_i_factor" 85 | # x-optimade-implementation: 86 | # support: "may" 87 | # sortable: false 88 | # qury-support: "nonee" 89 | # response-level: "yes" 90 | # _cif_refine_ls_r_factor_gt: 91 | # $$inherit: "/properties/structures/_cif_refine_ls_r_factor_gt" 92 | # x-optimade-implementation: 93 | # support: "may" 94 | # sortable: false 95 | # qury-support: "nonee" 96 | # response-level: "yes" 97 | # _cif_refine_ls_wr_factor_all: 98 | # $$inherit: "/properties/structures/_cif_refine_ls_wr_factor_all" 99 | # x-optimade-implementation: 100 | # support: "may" 101 | # sortable: false 102 | # qury-support: "nonee" 103 | # response-level: "yes" 104 | # _cif_refine_ls_wr_factor_gt: 105 | # $$inherit: "/properties/structures/_cif_refine_ls_wr_factor_gt" 106 | # x-optimade-implementation: 107 | # support: "may" 108 | # sortable: false 109 | # qury-support: "nonee" 110 | # response-level: "yes" 111 | # _cif_refine_ls_wr_factor_ref: 112 | # $$inherit: "/properties/structures/_cif_refine_ls_wr_factor_ref" 113 | # x-optimade-implementation: 114 | # support: "may" 115 | # sortable: false 116 | # qury-support: "nonee" 117 | # response-level: "yes" 118 | --------------------------------------------------------------------------------