Fixes to property definitions

schemas/src/defs/v1.2/properties/core/features.yaml

@@ -5,13 +5,14 @@ x-optimade-type: "list"
 x-optimade-definition:
   label: "features_core"
   kind: "property"
-  version: "1.2.0"
+  version: "1.2.1"
   format: "1.2"
   name: "features"
 type:
   - "array"
 x-optimade-dimensions:
   names: ["dim_features"]
+  sizes: [null]
 description: |-
   A list of strings that flag which special features are used by the entry.
 

schemas/src/defs/v1.2/properties/optimade/references/authors.yaml

@@ -5,11 +5,12 @@ x-optimade-type: "list"
 x-optimade-definition:
   label: "authors_optimade_references"
   kind: "property"
-  version: "1.2.0"
+  version: "1.2.1"
   format: "1.2"
   name: "authors"
 x-optimade-dimensions:
   names: ["dim_authors"]
+  sizes: [null]
 type:
   - "array"
   - "null"

schemas/src/defs/v1.2/properties/optimade/references/editors.yaml

@@ -5,11 +5,12 @@ x-optimade-type: "list"
 x-optimade-definition:
   label: "editors_optimade_references"
   kind: "property"
-  version: "1.2.0"
+  version: "1.2.1"
   format: "1.2"
   name: "editors"
 x-optimade-dimensions:
   names: ["dim_editors"]
+  sizes: [null]
 type:
   - "array"
   - "null"

schemas/src/defs/v1.2/properties/optimade/structures/assemblies.yaml

@@ -5,7 +5,7 @@ x-optimade-type: "dictionary"
 x-optimade-definition:
   label: "assemblies_optimade_structures"
   kind: "property"
-  version: "1.2.0"
+  version: "1.2.1"
   format: "1.2"
   name: "assemblies"
 type:
@@ -117,6 +117,7 @@ properties:
     x-optimade-type: "list"
     x-optimade-dimensions:
       names: ["dim_assembly_groups", "dim_assembly_groups_sites"]
+      sizes: [null, null]
     type:
       - "array"
     description: |-
@@ -135,6 +136,7 @@ properties:
       x-optimade-type: "list"
       x-optimade-dimensions:
         names: ["dim_assembly_groups_sites"]
+        sizes: [null]
       type:
         - "array"
       description: |-
@@ -158,6 +160,7 @@ properties:
     x-optimade-type: "list"
     x-optimade-dimensions:
         names: ["dim_assembly_groups"]
+        sizes: [null]
     type:
       - "array"
     description: |-

schemas/src/defs/v1.2/properties/optimade/structures/dimension_types.yaml

@@ -5,11 +5,12 @@ x-optimade-type: "list"
 x-optimade-definition:
   label: "dimension_types_optimade_structures"
   kind: "property"
-  version: "1.2.0"
+  version: "1.2.1"
   format: "1.2"
   name: "dimension_types"
 x-optimade-dimensions:
   names: ["dim_lattice"]
+  sizes: [null]
 type:
   - "array"
   - "null"

schemas/src/defs/v1.2/properties/optimade/structures/elements.yaml

@@ -5,11 +5,12 @@ x-optimade-type: "list"
 x-optimade-definition:
   label: "elements_optimade_structures"
   kind: "property"
-  version: "1.2.0"
+  version: "1.2.1"
   format: "1.2"
   name: "elements"
 x-optimade-dimensions:
   names: ["dim_elements"]
+  sizes: [null]
 type:
   - "array"
   - "null"

schemas/src/defs/v1.2/properties/optimade/structures/elements_ratios.yaml

@@ -5,11 +5,12 @@ x-optimade-type: "list"
 x-optimade-definition:
   label: "elements_ratios_optimade_structures"
   kind: "property"
-  version: "1.2.0"
+  version: "1.2.1"
   format: "1.2"
   name: "elements_ratios"
 x-optimade-dimensions:
   names: ["dim_elements"]
+  sizes: [null]
 type:
   - "array"
   - "null"

schemas/src/defs/v1.2/properties/optimade/structures/nelements.yaml

@@ -5,7 +5,7 @@ x-optimade-type: "integer"
 x-optimade-definition:
   label: "nelements_optimade_structures"
   kind: "property"
-  version: "1.2.0"
+  version: "1.2.1"
   format: "1.2"
   name: "nelements"
 type:
@@ -26,7 +26,3 @@ description: |-
 examples:
   - 3
 x-optimade-unit: "dimensionless"
-x-optimade-requirements:
-  support: "should"
-  sortable: false
-  query-support: "all mandatory"

schemas/src/defs/v1.2/properties/optimade/structures/space_group_it_number.yaml

@@ -5,7 +5,7 @@ x-optimade-type: "integer"
 x-optimade-definition:
   label: "space_group_it_number_optimade_structures"
   kind: "property"
-  version: "1.2.0"
+  version: "1.2.1"
   format: "1.2"
   name: "space_group_it_number"
 type:
@@ -20,4 +20,4 @@ description: |-
   - MUST be `null` if `nperiodic_dimensions` is not equal to 3.
 examples:
   - 42
-x-optimade-unit: "unapplicable"
+x-optimade-unit: "inapplicable"

schemas/src/defs/v1.2/properties/optimade/structures/space_group_symbol_hall.yaml

@@ -5,7 +5,7 @@ x-optimade-type: "string"
 x-optimade-definition:
   label: "space_group_symbol_hall_optimade_structures"
   kind: "property"
-  version: "1.2.0"
+  version: "1.2.1"
   format: "1.2"
   name: "space_group_symbol_hall"
 type:
@@ -43,4 +43,4 @@ examples:
   - "-I 4db 2ab 3"
   - "P 2yb (-1/2*x+z,1/2*x,y)"
   - "-I 4 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z)"
-x-optimade-unit: "unapplicable"
+x-optimade-unit: "inapplicable"

schemas/src/defs/v1.2/properties/optimade/structures/space_group_symbol_hermann_mauguin.yaml

@@ -5,7 +5,7 @@ x-optimade-type: "string"
 x-optimade-definition:
   label: "space_group_symbol_hermann_mauguin_optimade_structures"
   kind: "property"
-  version: "1.2.0"
+  version: "1.2.1"
   format: "1.2"
   name: "space_group_symbol_hermann_mauguin"
 type:
@@ -32,4 +32,4 @@ description: |-
 examples:
   - "C 2"
   - "P 21 21 21"
-x-optimade-unit: "unapplicable"
+x-optimade-unit: "inapplicable"

schemas/src/defs/v1.2/properties/optimade/structures/space_group_symbol_hermann_mauguin_extended.yaml

@@ -5,7 +5,7 @@ x-optimade-type: "string"
 x-optimade-definition:
   label: "space_group_symbol_hermann_mauguin_extended_optimade_structures"
   kind: "property"
-  version: "1.2.0"
+  version: "1.2.1"
   format: "1.2"
   name: "space_group_symbol_hermann_mauguin_extended"
 type:
@@ -28,4 +28,4 @@ description: |-
   - IUCr (2005). International Tables for Crystallography vol. A. Space-Group Symmetry. Ed. Theo Hahn. 5-th edition. Dordrecht, Springer.
 examples:
   - "C 1 2 1"
-x-optimade-unit: "unapplicable"
+x-optimade-unit: "inapplicable"

schemas/src/defs/v1.2/properties/optimade/structures/space_group_symmetry_operations_xyz.yaml

@@ -5,9 +5,12 @@ x-optimade-type: "list"
 x-optimade-definition:
   label: "space_group_symmetry_operations_xyz_optimade_structures"
   kind: "property"
-  version: "1.2.0"
+  version: "1.2.1"
   format: "1.2"
   name: "space_group_symmetry_operations_xyz"
+x-optimade-dimensions:
+  names: ["dim_symops"]
+  sizes: [null]
 type:
   - "array"
   - "null"
@@ -45,6 +48,6 @@ description: |-
 examples:
   - ["x,y,z", "-x,y,-z"]
   - ["x,y,z", "-x,y,-z", "x+1/2,y+1/2,z", "-x+1/2,y+1/2,-z"]
-x-optimade-unit: "unapplicable"
+x-optimade-unit: "inapplicable"
 items:
   $$inherit: "/v1.2/properties/optimade/common/space_group_symmetry_operation_xyz"

schemas/src/defs/v1.2/properties/optimade/structures/species.yaml

@@ -5,11 +5,12 @@ x-optimade-type: "list"
 x-optimade-definition:
   label: "species_optimade_structures"
   kind: "property"
-  version: "1.2.0"
+  version: "1.2.1"
   format: "1.2"
   name: "species"
 x-optimade-dimensions:
   names: ["dim_species"]
+  sizes: [null]
 x-optimade-unit-definitions:
   - $$inherit: "/v1.2/units/si/general/atomicmassunit"
 type:
@@ -90,6 +91,7 @@ items:
       x-optimade-type: "list"
       x-optimade-dimensions:
           names: ["dim_species_chemical_symbols"]
+          sizes: [null]
       type:
         - "array"
       description: |-
@@ -116,6 +118,7 @@ items:
       x-optimade-type: "list"
       x-optimade-dimensions:
           names: ["dim_species_chemical_symbols"]
+          sizes: [null]
       type:
         - "array"
       description: |-
@@ -146,6 +149,7 @@ items:
       x-optimade-type: "list"
       x-optimade-dimensions:
           names: ["dim_species_attached"]
+          sizes: [null]
       type:
         - "array"
       description: |-
@@ -171,6 +175,7 @@ items:
       x-optimade-type: "list"
       x-optimade-dimensions:
           names: ["dim_species_attached"]
+          sizes: [null]
       type:
         - "array"
       description: |-
@@ -194,6 +199,7 @@ items:
       x-optimade-type: "list"
       x-optimade-dimensions:
         names: ["dim_species_chemical_symbols"]
+        sizes: [null]
       type:
         - "array"
       description: |-

schemas/src/defs/v1.2/properties/optimade/structures/species_at_sites.yaml

@@ -5,11 +5,12 @@ x-optimade-type: "list"
 x-optimade-definition:
   label: "species_at_sites_optimade_structures"
   kind: "property"
-  version: "1.2.0"
+  version: "1.2.1"
   format: "1.2"
   name: "species_at_sites"
 x-optimade-dimensions:
   names: ["dim_sites"]
+  sizes: [null]
 type:
   - "array"
   - "null"

schemas/src/defs/v1.2/properties/optimade/structures/structure_features.yaml

@@ -5,9 +5,12 @@ $$inherit: "/v1.2/properties/core/features"
 x-optimade-definition:
   label: "structure_features_optimade_structures"
   kind: "property"
-  version: "1.2.0"
+  version: "1.2.1"
   format: "1.2"
   name: "structure_features"
+x-optimade-dimensions:
+  names: ["dim_structure_features"]
+  sizes: [null]
 description: |-
   A list of strings that flag which special features are used by the structure.
 

schemas/src/defs/v1.3/properties/optimade/structures/fractional_site_positions.yaml

@@ -1,6 +1,6 @@
 $$schema: "https://schemas.optimade.org/meta/v1.2/optimade/property_definition"
 $id: "https://schemas.optimade.org/defs/v1.3/properties/optimade/structures/fractional_site_positions"
-title: "Fractional site positions"
+title: "fractional site positions"
 x-optimade-type: "list"
 x-optimade-definition:
   label: "fractional_site_positions_optimade_structures"

schemas/src/defs/v1.3/properties/optimade/structures/optimization_type.yaml

@@ -1,6 +1,6 @@
 $$schema: "https://schemas.optimade.org/meta/v1.2/optimade/property_definition"
 $id: "https://schemas.optimade.org/defs/v1.3/properties/optimade/structures/optimization_type"
-title: "Optimization type"
+title: "optimization type"
 x-optimade-type: "string"
 x-optimade-definition:
   label: "optimization_type_optimade_structures"
@@ -14,30 +14,32 @@ type:
 description: |-
   A string that classifies the type of optimization that has resulted in the structural data.
 
-  If the property is `null` or omitted, no information is provided about the type of optimization used to obtain the structural data.
+  **Requirements/Conventions**:
 
-  If present and not `null`, the property SHOULD take one of the following values:
+  * If the property is `null` or omitted, no information is provided about the type of optimization used to obtain the structural data.
 
-    * `experimental`: the structure results from an optimization or refinement process part of an experimental technique, e.g., minimization of the discrepancy between observed and predicted scattered amplitudes from diffraction data.
+  * If present and not `null`, the property SHOULD take one of the following values:
 
-    * `hybrid`: the structure is the result of the combination of an experiment and further optimization based on a reasonable theoretical energy model so that it remains a fair representation of the original experimental structure.
+      * `experimental`: the structure results from an optimization or refinement process part of an experimental technique, e.g., minimization of the discrepancy between observed and predicted scattered amplitudes from diffraction data.
+
+      * `hybrid`: the structure is the result of the combination of an experiment and further optimization based on a reasonable theoretical energy model so that it remains a fair representation of the original experimental structure.
       For example, experimental structures relaxed using *ab initio* calculations are in this category.
       Structures where the experimental coordinates are kept, but one or more elements are substituted for other elements, are not included in this category.
 
-    * `global`: the structure has been optimized using a theoretical technique based on a reasonable energy model in a way that takes into account the global energy surface.
+      * `global`: the structure has been optimized using a theoretical technique based on a reasonable energy model in a way that takes into account the global energy surface.
       The structure has been optimized into the global energy minimum or into a local minimum within an energy range of the global minimum commonly considered for potential metastability (typically on the scale of 100 meV/atom).
       A common technique for this type of optimization is to construct the convex hull of thermodynamical stability from the known minima and dismiss structures outside the relevant energy range.
 
-    * `local`: the structure has been optimized using a theoretical technique based on a reasonable energy model into a local minimum of the energy surface.
+      * `local`: the structure has been optimized using a theoretical technique based on a reasonable energy model into a local minimum of the energy surface.
       For example, structures relaxed using *ab initio* calculations without consideration of the energy of other minima in configuration space qualify for this category.
 
-    * `none`: the structure has not undergone an optimization process and is thus, in some sense, arbitrary.
+      * `none`: the structure has not undergone an optimization process and is thus, in some sense, arbitrary.
       Structures of this kind can come from, e.g., randomly generated coordinates or non-equilibrium snapshots.
 
-    * `indeterminate`: the database declares that the type of optimization used for this specific entry cannot be determined, e.g., because that information is missing.
+      * `indeterminate`: the database declares that the type of optimization used for this specific entry cannot be determined, e.g., because that information is missing.
       This value represents a stronger statement (that the database knows that the type of optimization is not known) than an omitted classification (i.e., the field is missing or has the value `null`) which communicates that the property is unknown only in the sense discussed in the section `Properties with an unknown value`.)
 
-    * `other`: the structure is the result of some optimization process, but none of the other categories correctly represents the type of optimization used.
+      * `other`: the structure is the result of some optimization process, but none of the other categories correctly represents the type of optimization used.
 
   Other strings prefixed by a database-specific prefix, e.g., `_exmpl_optimized_on_fixed_grid`, SHOULD NOT be used.
   Other non-standard strings MUST NOT be used.

schemas/src/defs/v1.3/properties/optimade/structures/site_coordinate_span.yaml

@@ -1,6 +1,6 @@
 $$schema: "https://schemas.optimade.org/meta/v1.2/optimade/property_definition"
 $id: "https://schemas.optimade.org/defs/v1.3/properties/optimade/structures/site_coordinate_span"
-title: "Site coordinate span"
+title: "site coordinate span"
 x-optimade-type: "string"
 x-optimade-definition:
   label: "site_coordinate_span_optimade_structures"
@@ -50,6 +50,9 @@ description: |-
   European Mathematical Society (2020). Fundamental domain. Encyclopedia of Mathematics. URL: http://encyclopediaofmath.org/index.php?title=Fundamental_domain&oldid=47023 [accessed 2025-04-30T08:53+03:00].
 
   IUCr (2017). Asymmetric unit. Online Dictionary of Crystallography, URL: https://dictionary.iucr.org/Asymmetric_unit [accessed 2025-04-30T09:01+03:00].
+examples:
+  - asymmetric_unit
+  - unit_cell
 x-optimade-unit: "inapplicable"
 enum:
   - fundamental_domain

schemas/src/defs/v1.3/properties/optimade/structures/site_coordinate_span_description.yaml

@@ -1,6 +1,6 @@
 $$schema: "https://schemas.optimade.org/meta/v1.2/optimade/property_definition"
 $id: "https://schemas.optimade.org/defs/v1.3/properties/optimade/structures/site_coordinate_span_description"
-title: "Site coordinate span description"
+title: "site coordinate span description"
 x-optimade-type: "string"
 x-optimade-definition:
   label: "site_coordinate_span_description_optimade_structures"

schemas/src/defs/v1.3/properties/optimade/structures/wyckoff_positions.yaml

@@ -1,4 +1,4 @@
-$$schema: "https://schemas.optimade.org/meta/v1.3/optimade/property_definition"
+$$schema: "https://schemas.optimade.org/meta/v1.2/optimade/property_definition"
 $id: "https://schemas.optimade.org/defs/v1.3/properties/optimade/structures/wyckoff_positions"
 title: "Wyckoff positions"
 x-optimade-type: "list"
@@ -10,6 +10,7 @@ x-optimade-definition:
   name: "wyckoff_positions"
 x-optimade-dimensions:
   names: ["dim_sites"]
+  sizes: [null]
 type:
   - "array"
   - "null"