Add missing JSON Schema response schemas and JSON-LD definitions

schemas/src/json-ld/v1.3/nodetypes/optimade/calculations.yaml

@@ -0,0 +1,6 @@
+'@context':
+
+  id: "https://schemas.optimade.org/defs/v1.2/properties/core/id"
+  type: "https://schemas.optimade.org/defs/v1.2/properties/core/type"
+  immutable_id: "https://schemas.optimade.org/defs/v1.2/properties/core/immutable_id"
+  last_modified: "https://schemas.optimade.org/defs/v1.2/properties/core/last_modified"

schemas/src/json-ld/v1.3/nodetypes/optimade/files.yaml

@@ -0,0 +1,18 @@
+'@context':
+
+  id: "https://schemas.optimade.org/defs/v1.2/properties/core/id"
+  type: "https://schemas.optimade.org/defs/v1.2/properties/core/type"
+  immutable_id: "https://schemas.optimade.org/defs/v1.2/properties/core/immutable_id"
+  last_modified: "https://schemas.optimade.org/defs/v1.2/properties/core/last_modified"
+  url: "https://schemas.optimade.org/defs/v1.2/properties/core/last_modified"
+  url_stable_until: "https://schemas.optimade.org/defs/v1.2/properties/optimade/files/url_stable_until"
+  name: "https://schemas.optimade.org/defs/v1.2/properties/optimade/files/name"
+  size: "https://schemas.optimade.org/defs/v1.2/properties/optimade/files/size"
+  media_type: "https://schemas.optimade.org/defs/v1.2/properties/optimade/files/media_type"
+  version: "https://schemas.optimade.org/defs/v1.2/properties/optimade/files/version"
+  modification_timestamp: "https://schemas.optimade.org/defs/v1.2/properties/optimade/files/modification_timestamp"
+  description: "https://schemas.optimade.org/defs/v1.2/properties/optimade/files/description"
+  checksums: "https://schemas.optimade.org/defs/v1.2/properties/optimade/files/checksums"
+  atime: "https://schemas.optimade.org/defs/v1.2/properties/optimade/files/checksums"
+  ctime: "https://schemas.optimade.org/defs/v1.2/properties/optimade/files/ctime"
+  mtime: "https://schemas.optimade.org/defs/v1.2/properties/optimade/files/mtime"

schemas/src/json-ld/v1.3/nodetypes/optimade/references.yaml

@@ -0,0 +1,32 @@
+'@context':
+
+  id: "https://schemas.optimade.org/defs/v1.2/properties/core/id"
+  type: "https://schemas.optimade.org/defs/v1.2/properties/core/type"
+  immutable_id: "https://schemas.optimade.org/defs/v1.2/properties/core/immutable_id"
+  last_modified: "https://schemas.optimade.org/defs/v1.2/properties/core/last_modified"
+  address: "https://schemas.optimade.org/defs/v1.2/properties/optimade/references/address"
+  annote: "https://schemas.optimade.org/defs/v1.2/properties/optimade/references/annote"
+  booktitle: "https://schemas.optimade.org/defs/v1.2/properties/optimade/references/booktitle"
+  chapter: "https://schemas.optimade.org/defs/v1.2/properties/optimade/references/chapter"
+  crossref: "https://schemas.optimade.org/defs/v1.2/properties/optimade/references/crossref"
+  edition: "https://schemas.optimade.org/defs/v1.2/properties/optimade/references/edition"
+  howpublished: "https://schemas.optimade.org/defs/v1.2/properties/optimade/references/howpublished"
+  institution: "https://schemas.optimade.org/defs/v1.2/properties/optimade/references/institution"
+  journal: "https://schemas.optimade.org/defs/v1.2/properties/optimade/references/journal"
+  key: "https://schemas.optimade.org/defs/v1.2/properties/optimade/references/key"
+  month: "https://schemas.optimade.org/defs/v1.2/properties/optimade/references/month"
+  note: "https://schemas.optimade.org/defs/v1.2/properties/optimade/references/note"
+  number: "https://schemas.optimade.org/defs/v1.2/properties/optimade/references/number"
+  organization: "https://schemas.optimade.org/defs/v1.2/properties/optimade/references/organization"
+  pages: "https://schemas.optimade.org/defs/v1.2/properties/optimade/references/pages"
+  publisher: "https://schemas.optimade.org/defs/v1.2/properties/optimade/references/publisher"
+  school: "https://schemas.optimade.org/defs/v1.2/properties/optimade/references/school"
+  series: "https://schemas.optimade.org/defs/v1.2/properties/optimade/references/series"
+  title: "https://schemas.optimade.org/defs/v1.2/properties/optimade/references/title"
+  volume: "https://schemas.optimade.org/defs/v1.2/properties/optimade/references/volume"
+  year: "https://schemas.optimade.org/defs/v1.2/properties/optimade/references/year"
+  bib_type: "https://schemas.optimade.org/defs/v1.2/properties/optimade/references/bib_type"
+  authors: "https://schemas.optimade.org/defs/v1.2/properties/optimade/references/authors"
+  editors: "https://schemas.optimade.org/defs/v1.2/properties/optimade/references/editors"
+  doi: "https://schemas.optimade.org/defs/v1.2/properties/optimade/references/doi"
+  url: "https://schemas.optimade.org/defs/v1.2/properties/optimade/references/url"

schemas/src/json-ld/v1.3/nodetypes/optimade/structures.yaml

@@ -0,0 +1,32 @@
+'@context':
+
+  id: "https://schemas.optimade.org/defs/v1.2/properties/core/id"
+  type: "https://schemas.optimade.org/defs/v1.2/properties/core/type"
+  immutable_id: "https://schemas.optimade.org/defs/v1.2/properties/core/immutable_id"
+  last_modified: "https://schemas.optimade.org/defs/v1.2/properties/core/last_modified"
+  elements: "https://schemas.optimade.org/defs/v1.2/properties/optimade/structures/elements"
+  nelements: "https://schemas.optimade.org/defs/v1.2/properties/optimade/structures/nelements"
+  elements_ratios: "https://schemas.optimade.org/defs/v1.2/properties/optimade/structures/elements_ratios"
+  chemical_formula_descriptive: "https://schemas.optimade.org/defs/v1.2/properties/optimade/structures/chemical_formula_descriptive"
+  chemical_formula_reduced: "https://schemas.optimade.org/defs/v1.2/properties/optimade/structures/chemical_formula_reduced"
+  chemical_formula_hill: "https://schemas.optimade.org/defs/v1.2/properties/optimade/structures/chemical_formula_hill"
+  chemical_formula_anonymous: "https://schemas.optimade.org/defs/v1.2/properties/optimade/structures/chemical_formula_anonymous"
+  dimension_types: "https://schemas.optimade.org/defs/v1.2/properties/optimade/structures/dimension_types"
+  nperiodic_dimensions: "https://schemas.optimade.org/defs/v1.2/properties/optimade/structures/nperiodic_dimensions"
+  lattice_vectors: "https://schemas.optimade.org/defs/v1.2/properties/optimade/structures/lattice_vectors"
+  space_group_symmetry_operations_xyz: "https://schemas.optimade.org/defs/v1.2/properties/optimade/structures/space_group_symmetry_operations_xyz"
+  space_group_symbol_hall: "https://schemas.optimade.org/defs/v1.2/properties/optimade/structures/space_group_symbol_hall"
+  space_group_symbol_hermann_mauguin: "https://schemas.optimade.org/defs/v1.2/properties/optimade/structures/space_group_symbol_hermann_mauguin"
+  space_group_symbol_hermann_mauguin_extended: "https://schemas.optimade.org/defs/v1.2/properties/optimade/structures/space_group_symbol_hermann_mauguin_extended"
+  space_group_it_number: "https://schemas.optimade.org/defs/v1.2/properties/optimade/structures/space_group_it_number"
+  cartesian_site_positions: "https://schemas.optimade.org/defs/v1.2/properties/optimade/structures/cartesian_site_positions"
+  fractional_site_positions: "https://schemas.optimade.org/defs/v1.3/properties/optimade/structures/fractional_site_positions"
+  site coordinate span: "https://schemas.optimade.org/defs/v1.3/properties/optimade/structures/site_coordinate_span"
+  site_coordinate_span_description: "https://schemas.optimade.org/defs/v1.3/properties/optimade/structures/site_coordinate_span_description"
+  nsites: "https://schemas.optimade.org/defs/v1.2/properties/optimade/structures/nsites"
+  species_at_sites: "https://schemas.optimade.org/defs/v1.2/properties/optimade/structures/species_at_sites"
+  species: "https://schemas.optimade.org/defs/v1.2/properties/optimade/structures/species"
+  assemblies: "https://schemas.optimade.org/defs/v1.2/properties/optimade/structures/assemblies"
+  wyckoff_positions: "https://schemas.optimade.org/defs/v1.3/properties/optimade/structures/wyckoff_positions"
+  structure_features: "https://schemas.optimade.org/defs/v1.2/properties/optimade/structures/structure_features"
+  optimization_type: "https://schemas.optimade.org/defs/v1.3/properties/optimade/structures/optimization_type"

schemas/src/json-ld/v1.3/nodetypes/optimade/trajectories.yaml

@@ -0,0 +1,32 @@
+'@context':
+
+  id: "https://schemas.optimade.org/defs/v1.2/properties/core/id"
+  type: "https://schemas.optimade.org/defs/v1.2/properties/core/type"
+  immutable_id: "https://schemas.optimade.org/defs/v1.2/properties/core/immutable_id"
+  last_modified: "https://schemas.optimade.org/defs/v1.2/properties/core/last_modified"
+  elements: "https://schemas.optimade.org/defs/v1.3/properties/optimade/trajectories/elements"
+  nelements: "https://schemas.optimade.org/defs/v1.3/properties/optimade/trajectories/nelements"
+  elements_ratios: "https://schemas.optimade.org/defs/v1.3/properties/optimade/trajectories/elements_ratios"
+  chemical_formula_descriptive: "https://schemas.optimade.org/defs/v1.3/properties/optimade/trajectories/chemical_formula_descriptive"
+  chemical_formula_reduced: "https://schemas.optimade.org/defs/v1.3/properties/optimade/trajectories/chemical_formula_reduced"
+  chemical_formula_hill: "https://schemas.optimade.org/defs/v1.3/properties/optimade/trajectories/chemical_formula_hill"
+  chemical_formula_anonymous: "https://schemas.optimade.org/defs/v1.3/properties/optimade/trajectories/chemical_formula_anonymous"
+  dimension_types: "https://schemas.optimade.org/defs/v1.3/properties/optimade/trajectories/dimension_types"
+  nperiodic_dimensions: "https://schemas.optimade.org/defs/v1.3/properties/optimade/trajectories/nperiodic_dimensions"
+  lattice_vectors: "https://schemas.optimade.org/defs/v1.3/properties/optimade/trajectories/lattice_vectors"
+  space_group_symmetry_operations_xyz: "https://schemas.optimade.org/defs/v1.3/properties/optimade/trajectories/space_group_symmetry_operations_xyz"
+  space_group_symbol_hall: "https://schemas.optimade.org/defs/v1.3/properties/optimade/trajectories/space_group_symbol_hall"
+  space_group_symbol_hermann_mauguin: "https://schemas.optimade.org/defs/v1.3/properties/optimade/trajectories/space_group_symbol_hermann_mauguin"
+  space_group_symbol_hermann_mauguin_extended: "https://schemas.optimade.org/defs/v1.3/properties/optimade/trajectories/space_group_symbol_hermann_mauguin_extended"
+  space_group_it_number: "https://schemas.optimade.org/defs/v1.3/properties/optimade/trajectories/space_group_it_number"
+  cartesian_site_positions: "https://schemas.optimade.org/defs/v1.3/properties/optimade/trajectories/cartesian_site_positions"
+  fractional_site_positions: "https://schemas.optimade.org/defs/v1.3/properties/optimade/trajectories/fractional_site_positions"
+  site coordinate span: "https://schemas.optimade.org/defs/v1.3/properties/optimade/trajectories/site_coordinate_span"
+  site_coordinate_span_description: "https://schemas.optimade.org/defs/v1.3/properties/optimade/trajectories/site_coordinate_span_description"
+  nsites: "https://schemas.optimade.org/defs/v1.3/properties/optimade/trajectories/nsites"
+  species_at_sites: "https://schemas.optimade.org/defs/v1.3/properties/optimade/trajectories/species_at_sites"
+  species: "https://schemas.optimade.org/defs/v1.3/properties/optimade/trajectories/species"
+  assemblies: "https://schemas.optimade.org/defs/v1.3/properties/optimade/trajectories/assemblies"
+  wyckoff_positions: "https://schemas.optimade.org/defs/v1.3/properties/optimade/trajectories/wyckoff_positions"
+  structure_features: "https://schemas.optimade.org/defs/v1.3/properties/optimade/trajectories/structure_features"
+  optimization_type: "https://schemas.optimade.org/defs/v1.3/properties/optimade/trajectories/optimization_type"

schemas/src/json-ld/v1.3/optimade.yaml

@@ -0,0 +1,27 @@
+'@context':
+
+  id: "@id"
+  type: "@type"
+
+  data: "@graph"
+  attributes: "@nest"
+
+  structures:
+    '@id': "https://schemas.optimade.org/json-ld/v1.3/nodetypes/optimade/structures"
+    '@context': "https://schemas.optimade.org/json-ld/v1.3/nodetypes/optimade/structures.json"
+
+  calculations:
+    '@id': "https://schemas.optimade.org/json-ld/v1.3/nodetypes/optimade/calculations"
+    '@context': "https://schemas.optimade.org/json-ld/v1.3/nodetypes/optimade/calculations.json"
+
+  files:
+    '@id': "https://schemas.optimade.org/json-ld/v1.3/nodetypes/optimade/files"
+    '@context': "https://schemas.optimade.org/json-ld/v1.3/nodetypes/optimade/files.json"
+
+  references:
+    '@id': "https://schemas.optimade.org/json-ld/v1.3/nodetypes/optimade/references"
+    '@context': "https://schemas.optimade.org/json-ld/v1.3/nodetypes/optimade/references.json"
+
+  trajectories:
+    '@id': "https://schemas.optimade.org/json-ld/v1.3/nodetypes/optimade/trajectories"
+    '@context': "https://schemas.optimade.org/json-ld/v1.3/nodetypes/optimade/trajectories.json"

schemas/src/json-schema/v1.3/jsonapi.json

@@ -0,0 +1 @@
+../../../../external/json-api/schema.json

schemas/src/json-schema/v1.3/optimade.yaml

@@ -0,0 +1,39 @@
+$schema: "https://json-schema.org/draft/2020-12/schema"
+$$inherit: "jsonapi.json"
+title: "OPTIMADE schema"
+description: "This is a schema for responses in the JSON output format from the OPTIMADE API. It is directly based on the schema for JSON:API."
+definitions:
+  resource:
+    oneOf:
+      - type: "object"
+        properties:
+          type:
+            const: "structures"
+          attributes:
+            $ref: "#endpoints/entrytypes/structures"
+      - type: "object"
+        properties:
+          type:
+            const: "calculations"
+          attributes:
+            $ref: "#endpoints/entrytypes/calculations"
+      - type: "object"
+        properties:
+          type:
+            const: "files"
+          attributes:
+            $ref: "#endpoints/entrytypes/files"
+      - type: "object"
+        properties:
+          type:
+            const: "references"
+          attributes:
+            $ref: "#endpoints/entrytypes/references"
+      - type: "object"
+        properties:
+          type:
+            const: "trajectories"
+          attributes:
+            $ref: "#endpoints/entrytypes/trajectories"
+endpoints:
+  $$inherit: "/v1.3/standards/optimade"