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SOF-7756-5: change FIRST_IMAGE/LAST_IMAGE/INTERMEDIATE_IMAGES of qe-neb-c… #385

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SOF-7756-5: change FIRST_IMAGE/LAST_IMAGE/INTERMEDIATE_IMAGES of qe-neb-c… #385

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b324747
update: change FIRST_IMAGE/LAST_IMAGE/INTERMEDIATE_IMAGES of qe-neb-c…
k0stik Jan 16, 2026
c6b9045
update: required fields in atomic-species
k0stik Jan 19, 2026
e65a0de
chore: use ContextProviderNameEnum for contextProviders
k0stik Jan 21, 2026
fe2b0bd
chore: use ContextProviderNameEnum for contextProviders
k0stik Jan 21, 2026
b6c3d14
chore: make point optional in points-path-data-provider
k0stik Jan 21, 2026
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5 changes: 5 additions & 0 deletions dist/js/schema/apse/file/applications/espresso/7.2/pw.x.json
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Original file line number Diff line number Diff line change
Expand Up @@ -1325,6 +1325,11 @@
"type": "array",
"items": {
"type": "object",
"required": [
"X",
"Mass_X",
"PseudoPot_X"
],
"additionalProperties": false,
"properties": {
"X": {
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5 changes: 5 additions & 0 deletions dist/js/schema/apse/file/applications/espresso/7.2/pw.x/atomic_species.json
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Expand Up @@ -9,6 +9,11 @@
"type": "array",
"items": {
"type": "object",
"required": [
"X",
"Mass_X",
"PseudoPot_X"
],
"additionalProperties": false,
"properties": {
"X": {
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162 changes: 157 additions & 5 deletions dist/js/schema/context_providers_directory/by_application/qe_neb_context_provider.json
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Expand Up @@ -33,6 +33,11 @@
"type": "array",
"items": {
"type": "object",
"required": [
"X",
"Mass_X",
"PseudoPot_X"
],
"additionalProperties": false,
"properties": {
"X": {
Expand All @@ -54,6 +59,11 @@
"type": "array",
"items": {
"type": "object",
"required": [
"X",
"Mass_X",
"PseudoPot_X"
],
"additionalProperties": false,
"properties": {
"X": {
Expand Down Expand Up @@ -176,18 +186,160 @@
}
},
"FIRST_IMAGE": {
"type": "string",
"description": "Atomic positions block (ATOMIC_POSITIONS) for the first NEB image."
"type": "array",
"items": {
"type": "object",
"required": [
"x",
"y",
"z"
],
"additionalProperties": false,
"properties": {
"X": {
"type": "string",
"description": "label of the atom as specified in ATOMIC_SPECIES"
},
"x": {
"type": "number",
"description": "atomic positions"
},
"y": {
"type": "number",
"description": "atomic positions"
},
"z": {
"type": "number",
"description": "atomic positions"
},
"if_pos(1)": {
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "integer one or zero",
"type": "integer",
"minimum": 0,
"maximum": 1
},
"if_pos(2)": {
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "integer one or zero",
"type": "integer",
"minimum": 0,
"maximum": 1
},
"if_pos(3)": {
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "integer one or zero",
"type": "integer",
"minimum": 0,
"maximum": 1
}
}
}
},
"LAST_IMAGE": {
"type": "string",
"description": "Atomic positions block (ATOMIC_POSITIONS) for the last NEB image."
"type": "array",
"items": {
"type": "object",
"required": [
"x",
"y",
"z"
],
"additionalProperties": false,
"properties": {
"X": {
"type": "string",
"description": "label of the atom as specified in ATOMIC_SPECIES"
},
"x": {
"type": "number",
"description": "atomic positions"
},
"y": {
"type": "number",
"description": "atomic positions"
},
"z": {
"type": "number",
"description": "atomic positions"
},
"if_pos(1)": {
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "integer one or zero",
"type": "integer",
"minimum": 0,
"maximum": 1
},
"if_pos(2)": {
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "integer one or zero",
"type": "integer",
"minimum": 0,
"maximum": 1
},
"if_pos(3)": {
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "integer one or zero",
"type": "integer",
"minimum": 0,
"maximum": 1
}
}
}
},
"INTERMEDIATE_IMAGES": {
"type": "array",
"description": "Atomic positions blocks (ATOMIC_POSITIONS) for all intermediate NEB images.",
"items": {
"type": "string"
"type": "array",
"items": {
"type": "object",
"required": [
"x",
"y",
"z"
],
"additionalProperties": false,
"properties": {
"X": {
"type": "string",
"description": "label of the atom as specified in ATOMIC_SPECIES"
},
"x": {
"type": "number",
"description": "atomic positions"
},
"y": {
"type": "number",
"description": "atomic positions"
},
"z": {
"type": "number",
"description": "atomic positions"
},
"if_pos(1)": {
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "integer one or zero",
"type": "integer",
"minimum": 0,
"maximum": 1
},
"if_pos(2)": {
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "integer one or zero",
"type": "integer",
"minimum": 0,
"maximum": 1
},
"if_pos(3)": {
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "integer one or zero",
"type": "integer",
"minimum": 0,
"maximum": 1
}
}
}
}
}
}
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10 changes: 10 additions & 0 deletions dist/js/schema/context_providers_directory/by_application/qe_pwx_base_context_provider.json
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Original file line number Diff line number Diff line change
Expand Up @@ -20,6 +20,11 @@
"type": "array",
"items": {
"type": "object",
"required": [
"X",
"Mass_X",
"PseudoPot_X"
],
"additionalProperties": false,
"properties": {
"X": {
Expand All @@ -41,6 +46,11 @@
"type": "array",
"items": {
"type": "object",
"required": [
"X",
"Mass_X",
"PseudoPot_X"
],
"additionalProperties": false,
"properties": {
"X": {
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10 changes: 10 additions & 0 deletions dist/js/schema/context_providers_directory/by_application/qe_pwx_context_provider.json
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Expand Up @@ -32,6 +32,11 @@
"type": "array",
"items": {
"type": "object",
"required": [
"X",
"Mass_X",
"PseudoPot_X"
],
"additionalProperties": false,
"properties": {
"X": {
Expand All @@ -53,6 +58,11 @@
"type": "array",
"items": {
"type": "object",
"required": [
"X",
"Mass_X",
"PseudoPot_X"
],
"additionalProperties": false,
"properties": {
"X": {
Expand Down
1 change: 0 additions & 1 deletion dist/js/schema/context_providers_directory/points_path_data_provider.json
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Expand Up @@ -8,7 +8,6 @@
"items": {
"type": "object",
"required": [
"point",
"steps",
"coordinates"
],
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3 changes: 3 additions & 0 deletions dist/js/schema/in_memory_entity/named_defaultable_runtime_items.json
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Expand Up @@ -3,6 +3,9 @@
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "Named defaultable runtime items in-memory entity schema",
"type": "object",
"required": [
"name"
],
"properties": {
"_id": {
"description": "entity identity",
Expand Down
14 changes: 6 additions & 8 deletions dist/js/schema/job.json
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Original file line number Diff line number Diff line change
Expand Up @@ -1744,16 +1744,15 @@
"contextProviders": {
"type": "array",
"items": {
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "runtime item name object schema",
"description": "render context provider names",
"type": "object",
"required": [
"name"
],
"properties": {
"name": {
"description": "The name of this item. e.g. scf_accuracy",
"type": "string"
"type": "string",
"tsType": "ContextProviderNameEnum"
}
}
}
Expand Down Expand Up @@ -3847,16 +3846,15 @@
"contextProviders": {
"type": "array",
"items": {
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "runtime item name object schema",
"description": "render context provider names",
"type": "object",
"required": [
"name"
],
"properties": {
"name": {
"description": "The name of this item. e.g. scf_accuracy",
"type": "string"
"type": "string",
"tsType": "ContextProviderNameEnum"
}
}
}
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14 changes: 6 additions & 8 deletions dist/js/schema/properties_directory/non_scalar/workflow.json
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Expand Up @@ -1739,16 +1739,15 @@
"contextProviders": {
"type": "array",
"items": {
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "runtime item name object schema",
"description": "render context provider names",
"type": "object",
"required": [
"name"
],
"properties": {
"name": {
"description": "The name of this item. e.g. scf_accuracy",
"type": "string"
"type": "string",
"tsType": "ContextProviderNameEnum"
}
}
}
Expand Down Expand Up @@ -3842,16 +3841,15 @@
"contextProviders": {
"type": "array",
"items": {
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "runtime item name object schema",
"description": "render context provider names",
"type": "object",
"required": [
"name"
],
"properties": {
"name": {
"description": "The name of this item. e.g. scf_accuracy",
"type": "string"
"type": "string",
"tsType": "ContextProviderNameEnum"
}
}
}
Expand Down
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