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SOF-7449: chore ==> rename wavefunction and charge density
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@pranabdas
pranabdas committed Feb 21, 2025
1 parent 72ef2c7 commit a7ab153
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Showing 16 changed files with 71 additions and 71 deletions.
2 changes: 1 addition & 1 deletion dist/js/example/methods_directory/physical/psp.json
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Expand Up @@ -62,7 +62,7 @@
"type": "nc",
"version": "0.4",
"cutoffs": {
"wfc": {
"wavefunction": {
"standard": 42,
"high": 50,
"low": 38
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2 changes: 1 addition & 1 deletion dist/js/example/methods_directory/physical/psp/file.json
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Expand Up @@ -51,7 +51,7 @@
"type": "nc",
"version": "0.4",
"cutoffs": {
"wfc": {
"wavefunction": {
"standard": 42,
"high": 50,
"low": 38
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6 changes: 3 additions & 3 deletions dist/js/schema/core/reusable/accuracy_level.json
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Expand Up @@ -8,15 +8,15 @@
"properties": {
"standard": {
"type": "number",
"description": "Parameter value for standard or default accuracy calculation."
"description": "Parameter value suitable for standard or default accuracy calculation."
},
"high": {
"type": "number",
"description": "Parameter value for high precision calculation."
"description": "Parameter value suitable for high precision calculation."
},
"low": {
"type": "number",
"description": "Parameter value for low precision calculation."
"description": "Parameter value suitable for low precision calculation."
}
}
}
16 changes: 8 additions & 8 deletions dist/js/schema/methods_directory/physical/psp.json
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Expand Up @@ -313,7 +313,7 @@
"description": "Suggested cutoff values for wave function and charge density.",
"additionalProperties": false,
"properties": {
"wfc": {
"wavefunction": {
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "Reusable accuracy levels schema",
"description": "Used to specify different accuracy levels of a parameter, e.g., wavefunction and charge density cutoffs.",
Expand All @@ -322,19 +322,19 @@
"properties": {
"standard": {
"type": "number",
"description": "Parameter value for standard or default accuracy calculation."
"description": "Parameter value suitable for standard or default accuracy calculation."
},
"high": {
"type": "number",
"description": "Parameter value for high precision calculation."
"description": "Parameter value suitable for high precision calculation."
},
"low": {
"type": "number",
"description": "Parameter value for low precision calculation."
"description": "Parameter value suitable for low precision calculation."
}
}
},
"rho": {
"density": {
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "Reusable accuracy levels schema",
"description": "Used to specify different accuracy levels of a parameter, e.g., wavefunction and charge density cutoffs.",
Expand All @@ -343,15 +343,15 @@
"properties": {
"standard": {
"type": "number",
"description": "Parameter value for standard or default accuracy calculation."
"description": "Parameter value suitable for standard or default accuracy calculation."
},
"high": {
"type": "number",
"description": "Parameter value for high precision calculation."
"description": "Parameter value suitable for high precision calculation."
},
"low": {
"type": "number",
"description": "Parameter value for low precision calculation."
"description": "Parameter value suitable for low precision calculation."
}
}
}
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16 changes: 8 additions & 8 deletions dist/js/schema/methods_directory/physical/psp/file.json
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Expand Up @@ -128,7 +128,7 @@
"description": "Suggested cutoff values for wave function and charge density.",
"additionalProperties": false,
"properties": {
"wfc": {
"wavefunction": {
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "Reusable accuracy levels schema",
"description": "Used to specify different accuracy levels of a parameter, e.g., wavefunction and charge density cutoffs.",
Expand All @@ -137,19 +137,19 @@
"properties": {
"standard": {
"type": "number",
"description": "Parameter value for standard or default accuracy calculation."
"description": "Parameter value suitable for standard or default accuracy calculation."
},
"high": {
"type": "number",
"description": "Parameter value for high precision calculation."
"description": "Parameter value suitable for high precision calculation."
},
"low": {
"type": "number",
"description": "Parameter value for low precision calculation."
"description": "Parameter value suitable for low precision calculation."
}
}
},
"rho": {
"density": {
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "Reusable accuracy levels schema",
"description": "Used to specify different accuracy levels of a parameter, e.g., wavefunction and charge density cutoffs.",
Expand All @@ -158,15 +158,15 @@
"properties": {
"standard": {
"type": "number",
"description": "Parameter value for standard or default accuracy calculation."
"description": "Parameter value suitable for standard or default accuracy calculation."
},
"high": {
"type": "number",
"description": "Parameter value for high precision calculation."
"description": "Parameter value suitable for high precision calculation."
},
"low": {
"type": "number",
"description": "Parameter value for low precision calculation."
"description": "Parameter value suitable for low precision calculation."
}
}
}
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16 changes: 8 additions & 8 deletions dist/js/schema/methods_directory/physical/psp/file_data_item.json
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Expand Up @@ -118,7 +118,7 @@
"description": "Suggested cutoff values for wave function and charge density.",
"additionalProperties": false,
"properties": {
"wfc": {
"wavefunction": {
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "Reusable accuracy levels schema",
"description": "Used to specify different accuracy levels of a parameter, e.g., wavefunction and charge density cutoffs.",
Expand All @@ -127,19 +127,19 @@
"properties": {
"standard": {
"type": "number",
"description": "Parameter value for standard or default accuracy calculation."
"description": "Parameter value suitable for standard or default accuracy calculation."
},
"high": {
"type": "number",
"description": "Parameter value for high precision calculation."
"description": "Parameter value suitable for high precision calculation."
},
"low": {
"type": "number",
"description": "Parameter value for low precision calculation."
"description": "Parameter value suitable for low precision calculation."
}
}
},
"rho": {
"density": {
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "Reusable accuracy levels schema",
"description": "Used to specify different accuracy levels of a parameter, e.g., wavefunction and charge density cutoffs.",
Expand All @@ -148,15 +148,15 @@
"properties": {
"standard": {
"type": "number",
"description": "Parameter value for standard or default accuracy calculation."
"description": "Parameter value suitable for standard or default accuracy calculation."
},
"high": {
"type": "number",
"description": "Parameter value for high precision calculation."
"description": "Parameter value suitable for high precision calculation."
},
"low": {
"type": "number",
"description": "Parameter value for low precision calculation."
"description": "Parameter value suitable for low precision calculation."
}
}
}
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2 changes: 1 addition & 1 deletion dist/js/schemas.json
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54 changes: 27 additions & 27 deletions dist/js/types.d.ts
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Expand Up @@ -2473,15 +2473,15 @@ export type ReferenceSchemaUsingAnyOfInsteadOfOneOfBelowBCCurrentReferenceSchema
*/
export interface ReusableAccuracyLevelsSchema {
/**
* Parameter value for standard or default accuracy calculation.
* Parameter value suitable for standard or default accuracy calculation.
*/
standard?: number;
/**
* Parameter value for high precision calculation.
* Parameter value suitable for high precision calculation.
*/
high?: number;
/**
* Parameter value for low precision calculation.
* Parameter value suitable for low precision calculation.
*/
low?: number;
}
Expand Down Expand Up @@ -11839,34 +11839,34 @@ export interface PseudopotentialFile {
/**
* Used to specify different accuracy levels of a parameter, e.g., wavefunction and charge density cutoffs.
*/
wfc?: {
wavefunction?: {
/**
* Parameter value for standard or default accuracy calculation.
* Parameter value suitable for standard or default accuracy calculation.
*/
standard?: number;
/**
* Parameter value for high precision calculation.
* Parameter value suitable for high precision calculation.
*/
high?: number;
/**
* Parameter value for low precision calculation.
* Parameter value suitable for low precision calculation.
*/
low?: number;
};
/**
* Used to specify different accuracy levels of a parameter, e.g., wavefunction and charge density cutoffs.
*/
rho?: {
density?: {
/**
* Parameter value for standard or default accuracy calculation.
* Parameter value suitable for standard or default accuracy calculation.
*/
standard?: number;
/**
* Parameter value for high precision calculation.
* Parameter value suitable for high precision calculation.
*/
high?: number;
/**
* Parameter value for low precision calculation.
* Parameter value suitable for low precision calculation.
*/
low?: number;
};
Expand Down Expand Up @@ -11949,34 +11949,34 @@ export interface FileDataItem {
/**
* Used to specify different accuracy levels of a parameter, e.g., wavefunction and charge density cutoffs.
*/
wfc?: {
wavefunction?: {
/**
* Parameter value for standard or default accuracy calculation.
* Parameter value suitable for standard or default accuracy calculation.
*/
standard?: number;
/**
* Parameter value for high precision calculation.
* Parameter value suitable for high precision calculation.
*/
high?: number;
/**
* Parameter value for low precision calculation.
* Parameter value suitable for low precision calculation.
*/
low?: number;
};
/**
* Used to specify different accuracy levels of a parameter, e.g., wavefunction and charge density cutoffs.
*/
rho?: {
density?: {
/**
* Parameter value for standard or default accuracy calculation.
* Parameter value suitable for standard or default accuracy calculation.
*/
standard?: number;
/**
* Parameter value for high precision calculation.
* Parameter value suitable for high precision calculation.
*/
high?: number;
/**
* Parameter value for low precision calculation.
* Parameter value suitable for low precision calculation.
*/
low?: number;
};
Expand Down Expand Up @@ -12127,34 +12127,34 @@ export interface UnitMethodPseudopotential {
/**
* Used to specify different accuracy levels of a parameter, e.g., wavefunction and charge density cutoffs.
*/
wfc?: {
wavefunction?: {
/**
* Parameter value for standard or default accuracy calculation.
* Parameter value suitable for standard or default accuracy calculation.
*/
standard?: number;
/**
* Parameter value for high precision calculation.
* Parameter value suitable for high precision calculation.
*/
high?: number;
/**
* Parameter value for low precision calculation.
* Parameter value suitable for low precision calculation.
*/
low?: number;
};
/**
* Used to specify different accuracy levels of a parameter, e.g., wavefunction and charge density cutoffs.
*/
rho?: {
density?: {
/**
* Parameter value for standard or default accuracy calculation.
* Parameter value suitable for standard or default accuracy calculation.
*/
standard?: number;
/**
* Parameter value for high precision calculation.
* Parameter value suitable for high precision calculation.
*/
high?: number;
/**
* Parameter value for low precision calculation.
* Parameter value suitable for low precision calculation.
*/
low?: number;
};
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2 changes: 1 addition & 1 deletion example/methods_directory/physical/psp/file.json
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Expand Up @@ -46,7 +46,7 @@
"type": "nc",
"version": "0.4",
"cutoffs": {
"wfc": {
"wavefunction": {
"standard": 42.0,
"high": 50.0,
"low": 38.0
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6 changes: 3 additions & 3 deletions schema/core/reusable/accuracy_levels.json
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Expand Up @@ -8,15 +8,15 @@
"properties": {
"standard": {
"type": "number",
"description": "Parameter value for standard or default accuracy calculation."
"description": "Parameter value suitable for standard or default accuracy calculation."
},
"high": {
"type": "number",
"description": "Parameter value for high precision calculation."
"description": "Parameter value suitable for high precision calculation."
},
"low": {
"type": "number",
"description": "Parameter value for low precision calculation."
"description": "Parameter value suitable for low precision calculation."
}
}
}
4 changes: 2 additions & 2 deletions schema/methods_directory/physical/psp/file_data_item.json
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Expand Up @@ -76,10 +76,10 @@
"description": "Suggested cutoff values for wave function and charge density.",
"additionalProperties": false,
"properties": {
"wfc": {
"wavefunction": {
"$ref": "../../../core/reusable/accuracy_levels.json"
},
"rho": {
"density": {
"$ref": "../../../core/reusable/accuracy_levels.json"
}
}
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2 changes: 1 addition & 1 deletion src/py/mat3ra/esse/data/examples.py
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2 changes: 1 addition & 1 deletion src/py/mat3ra/esse/data/schemas.py
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4 changes: 2 additions & 2 deletions src/py/mat3ra/esse/models/methods_directory/physical/psp/__init__.py
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Expand Up @@ -128,11 +128,11 @@ class Cutoffs(BaseModel):
model_config = ConfigDict(
extra="forbid",
)
wfc: Optional[ReusableAccuracyLevelsSchema] = Field(None, title="Reusable accuracy levels schema")
wavefunction: Optional[ReusableAccuracyLevelsSchema] = Field(None, title="Reusable accuracy levels schema")
"""
Used to specify different accuracy levels of a parameter, e.g., wavefunction and charge density cutoffs.
"""
rho: Optional[ReusableAccuracyLevelsSchema] = Field(None, title="Reusable accuracy levels schema")
density: Optional[ReusableAccuracyLevelsSchema] = Field(None, title="Reusable accuracy levels schema")
"""
Used to specify different accuracy levels of a parameter, e.g., wavefunction and charge density cutoffs.
"""
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