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79829a2
Add property definitions for trajectory entry type [WIP]
rartino Nov 4, 2025
b536ef3
Fixes to property existing definition files
rartino Nov 20, 2025
939aaff
More fixes to existing propdefs (and moving trajectory change back to…
rartino Nov 21, 2025
0e02e0e
Bump patch version of space_group_symbol_hall.yaml (missed earlier)
rartino Nov 21, 2025
821b146
Merge branch 'develop' into fixes_to_propdefs
rartino Nov 21, 2025
7b26feb
Add examples to site_coordinate_span.yaml
rartino Nov 21, 2025
7cfd0f8
Add missing required `x-optimade-dimensions`->`sizes` in space_group_…
rartino Nov 21, 2025
d154c36
A few more fixes to existing property definitions
rartino Nov 22, 2025
b4ca97c
Add trajectory property definitions
rartino Nov 22, 2025
78f62f1
A few more fixes to existing property definitions
rartino Nov 22, 2025
f33c67a
Revert x-optimade-definition stanza in meta schema, for separate PR
rartino Nov 22, 2025
93850d1
Add more missing mandatory x-optimade-dimensions->sizes fields
rartino Nov 22, 2025
eea67be
Fix missed version bump in property definition core/features
rartino Nov 22, 2025
7eb962a
Merge branch 'fixes_to_propdefs' into trajectories_property_defs_v2
rartino Nov 22, 2025
67a1775
Fixes to issues discovered in schema validation
rartino Nov 22, 2025
26eacc4
Fix trajectory entrytype; with necessary adjustments in the meta schemas
rartino Nov 24, 2025
a635477
Merge branch 'develop' into trajectories_property_defs_v2
ml-evs Dec 7, 2025
4fd8407
Merge branch 'develop' into trajectories_property_defs_v2
rartino Dec 8, 2025
ea14b01
Fix size argument in structures/dimension_types
rartino Dec 8, 2025
4f28955
Add missing trajectory properties: nframes and reference_frames
rartino Dec 8, 2025
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3 changes: 2 additions & 1 deletion schemas/src/defs/v1.2/properties/core/features.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -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.

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Original file line number Diff line number Diff line change
Expand Up @@ -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"
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Original file line number Diff line number Diff line change
Expand Up @@ -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"
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Original file line number Diff line number Diff line change
Expand Up @@ -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:
Expand Down Expand Up @@ -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: |-
Expand All @@ -135,6 +136,7 @@ properties:
x-optimade-type: "list"
x-optimade-dimensions:
names: ["dim_assembly_groups_sites"]
sizes: [null]
type:
- "array"
description: |-
Expand All @@ -158,6 +160,7 @@ properties:
x-optimade-type: "list"
x-optimade-dimensions:
names: ["dim_assembly_groups"]
sizes: [null]
type:
- "array"
description: |-
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Original file line number Diff line number Diff line change
Expand Up @@ -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"
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Original file line number Diff line number Diff line change
Expand Up @@ -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"
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Original file line number Diff line number Diff line change
Expand Up @@ -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"
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Original file line number Diff line number Diff line change
Expand Up @@ -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:
Expand All @@ -26,7 +26,3 @@ description: |-
examples:
- 3
x-optimade-unit: "dimensionless"
x-optimade-requirements:
support: "should"
sortable: false
query-support: "all mandatory"
Original file line number Diff line number Diff line change
Expand Up @@ -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:
Expand All @@ -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"
Original file line number Diff line number Diff line change
Expand Up @@ -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:
Expand Down Expand Up @@ -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"
Original file line number Diff line number Diff line change
Expand Up @@ -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:
Expand All @@ -32,4 +32,4 @@ description: |-
examples:
- "C 2"
- "P 21 21 21"
x-optimade-unit: "unapplicable"
x-optimade-unit: "inapplicable"
Original file line number Diff line number Diff line change
Expand Up @@ -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:
Expand All @@ -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"
Original file line number Diff line number Diff line change
Expand Up @@ -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"
Expand Down Expand Up @@ -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:
$$inherit: "/v1.2/properties/optimade/common/space_group_symmetry_operation_xyz"
Original file line number Diff line number Diff line change
Expand Up @@ -5,11 +5,12 @@ x-optimade-type: "list"
x-optimade-definition:
label: "species_optimade_structures"
kind: "property"
version: "1.2.0"
version: "1.2.1"
format: "1.2"
name: "species"
x-optimade-dimensions:
names: ["dim_species"]
sizes: [null]
x-optimade-unit-definitions:
- $$inherit: "/v1.2/units/si/general/atomicmassunit"
type:
Expand Down Expand Up @@ -90,6 +91,7 @@ items:
x-optimade-type: "list"
x-optimade-dimensions:
names: ["dim_species_chemical_symbols"]
sizes: [null]
type:
- "array"
description: |-
Expand All @@ -116,6 +118,7 @@ items:
x-optimade-type: "list"
x-optimade-dimensions:
names: ["dim_species_chemical_symbols"]
sizes: [null]
type:
- "array"
description: |-
Expand Down Expand Up @@ -146,6 +149,7 @@ items:
x-optimade-type: "list"
x-optimade-dimensions:
names: ["dim_species_attached"]
sizes: [null]
type:
- "array"
description: |-
Expand All @@ -171,6 +175,7 @@ items:
x-optimade-type: "list"
x-optimade-dimensions:
names: ["dim_species_attached"]
sizes: [null]
type:
- "array"
description: |-
Expand All @@ -194,6 +199,7 @@ items:
x-optimade-type: "list"
x-optimade-dimensions:
names: ["dim_species_chemical_symbols"]
sizes: [null]
type:
- "array"
description: |-
Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -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"
Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -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.

Expand Down
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