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SOF-7449: store cutoffs for standard, high, and low precision calcula…
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@pranabdas
pranabdas committed Jan 25, 2025
1 parent 321c799 commit 0f56e9d
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27 changes: 18 additions & 9 deletions dist/js/schema/methods_directory/physical/psp.json
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Expand Up @@ -308,32 +308,41 @@
"pseudopotential"
]
},
"suggestedCutoffs": {
"cutoffs": {
"type": "object",
"description": "Suggested cutoff values for wave function and charge density.",
"properties": {
"wfc_cutoff": {
"wfc": {
"type": "object",
"properties": {
"default": {
"standard": {
"type": "number",
"description": "Suggested default cutoff for wave function in Ry."
},
"precision": {
"high": {
"type": "number",
"description": "Suggested stringent cutoff for wave function in Ry."
"description": "Suggested stringent cutoff for wave function in Ry for high precision calculation."
},
"low": {
"type": "number",
"description": "Suggested cutoff for wave function in Ry for low precision calculation."
}
}
},
"rho_cutoff": {
"rho": {
"type": "object",
"properties": {
"default": {
"standard": {
"type": "number",
"description": "Suggested default cutoff for charge density in Ry."
},
"precision": {
"high": {
"type": "number",
"description": "Suggested stringent cutoff for charge density in Ry for high precision calculation."
},
"low": {
"type": "number",
"description": "Suggested stringent cutoff for charge density in Ry."
"description": "Suggested cutoff for charge density in Ry for low precision calculation."
}
}
}
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27 changes: 18 additions & 9 deletions dist/js/schema/methods_directory/physical/psp/file.json
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Original file line number Diff line number Diff line change
Expand Up @@ -123,32 +123,41 @@
"pseudopotential"
]
},
"suggestedCutoffs": {
"cutoffs": {
"type": "object",
"description": "Suggested cutoff values for wave function and charge density.",
"properties": {
"wfc_cutoff": {
"wfc": {
"type": "object",
"properties": {
"default": {
"standard": {
"type": "number",
"description": "Suggested default cutoff for wave function in Ry."
},
"precision": {
"high": {
"type": "number",
"description": "Suggested stringent cutoff for wave function in Ry."
"description": "Suggested stringent cutoff for wave function in Ry for high precision calculation."
},
"low": {
"type": "number",
"description": "Suggested cutoff for wave function in Ry for low precision calculation."
}
}
},
"rho_cutoff": {
"rho": {
"type": "object",
"properties": {
"default": {
"standard": {
"type": "number",
"description": "Suggested default cutoff for charge density in Ry."
},
"precision": {
"high": {
"type": "number",
"description": "Suggested stringent cutoff for charge density in Ry for high precision calculation."
},
"low": {
"type": "number",
"description": "Suggested stringent cutoff for charge density in Ry."
"description": "Suggested cutoff for charge density in Ry for low precision calculation."
}
}
}
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27 changes: 18 additions & 9 deletions dist/js/schema/methods_directory/physical/psp/file_data_item.json
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Original file line number Diff line number Diff line change
Expand Up @@ -113,32 +113,41 @@
"pseudopotential"
]
},
"suggestedCutoffs": {
"cutoffs": {
"type": "object",
"description": "Suggested cutoff values for wave function and charge density.",
"properties": {
"wfc_cutoff": {
"wfc": {
"type": "object",
"properties": {
"default": {
"standard": {
"type": "number",
"description": "Suggested default cutoff for wave function in Ry."
},
"precision": {
"high": {
"type": "number",
"description": "Suggested stringent cutoff for wave function in Ry."
"description": "Suggested stringent cutoff for wave function in Ry for high precision calculation."
},
"low": {
"type": "number",
"description": "Suggested cutoff for wave function in Ry for low precision calculation."
}
}
},
"rho_cutoff": {
"rho": {
"type": "object",
"properties": {
"default": {
"standard": {
"type": "number",
"description": "Suggested default cutoff for charge density in Ry."
},
"precision": {
"high": {
"type": "number",
"description": "Suggested stringent cutoff for charge density in Ry for high precision calculation."
},
"low": {
"type": "number",
"description": "Suggested stringent cutoff for charge density in Ry."
"description": "Suggested cutoff for charge density in Ry for low precision calculation."
}
}
}
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2 changes: 1 addition & 1 deletion dist/js/schemas.json
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87 changes: 60 additions & 27 deletions dist/js/types.d.ts
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Expand Up @@ -12322,26 +12322,37 @@ export interface PseudopotentialFile {
* name of the data category
*/
name?: "pseudopotential";
suggestedCutoffs?: {
wfc_cutoff?: {
/**
* Suggested cutoff values for wave function and charge density.
*/
cutoffs?: {
wfc?: {
/**
* Suggested default cutoff for wave function in Ry.
*/
default?: number;
standard?: number;
/**
* Suggested stringent cutoff for wave function in Ry.
* Suggested stringent cutoff for wave function in Ry for high precision calculation.
*/
precision?: number;
high?: number;
/**
* Suggested cutoff for wave function in Ry for low precision calculation.
*/
low?: number;
};
rho_cutoff?: {
rho?: {
/**
* Suggested default cutoff for charge density in Ry.
*/
default?: number;
standard?: number;
/**
* Suggested stringent cutoff for charge density in Ry.
* Suggested stringent cutoff for charge density in Ry for high precision calculation.
*/
precision?: number;
high?: number;
/**
* Suggested cutoff for charge density in Ry for low precision calculation.
*/
low?: number;
};
};
};
Expand Down Expand Up @@ -12415,26 +12426,37 @@ export interface FileDataItem {
* name of the data category
*/
name?: "pseudopotential";
suggestedCutoffs?: {
wfc_cutoff?: {
/**
* Suggested cutoff values for wave function and charge density.
*/
cutoffs?: {
wfc?: {
/**
* Suggested default cutoff for wave function in Ry.
*/
default?: number;
standard?: number;
/**
* Suggested stringent cutoff for wave function in Ry for high precision calculation.
*/
high?: number;
/**
* Suggested stringent cutoff for wave function in Ry.
* Suggested cutoff for wave function in Ry for low precision calculation.
*/
precision?: number;
low?: number;
};
rho_cutoff?: {
rho?: {
/**
* Suggested default cutoff for charge density in Ry.
*/
default?: number;
standard?: number;
/**
* Suggested stringent cutoff for charge density in Ry for high precision calculation.
*/
high?: number;
/**
* Suggested stringent cutoff for charge density in Ry.
* Suggested cutoff for charge density in Ry for low precision calculation.
*/
precision?: number;
low?: number;
};
};
}
Expand Down Expand Up @@ -12576,26 +12598,37 @@ export interface UnitMethodPseudopotential {
* name of the data category
*/
name?: "pseudopotential";
suggestedCutoffs?: {
wfc_cutoff?: {
/**
* Suggested cutoff values for wave function and charge density.
*/
cutoffs?: {
wfc?: {
/**
* Suggested default cutoff for wave function in Ry.
*/
default?: number;
standard?: number;
/**
* Suggested stringent cutoff for wave function in Ry.
* Suggested stringent cutoff for wave function in Ry for high precision calculation.
*/
precision?: number;
high?: number;
/**
* Suggested cutoff for wave function in Ry for low precision calculation.
*/
low?: number;
};
rho_cutoff?: {
rho?: {
/**
* Suggested default cutoff for charge density in Ry.
*/
default?: number;
standard?: number;
/**
* Suggested stringent cutoff for charge density in Ry for high precision calculation.
*/
high?: number;
/**
* Suggested stringent cutoff for charge density in Ry.
* Suggested cutoff for charge density in Ry for low precision calculation.
*/
precision?: number;
low?: number;
};
};
};
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27 changes: 18 additions & 9 deletions schema/methods_directory/physical/psp/file_data_item.json
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Original file line number Diff line number Diff line change
Expand Up @@ -71,32 +71,41 @@
"pseudopotential"
]
},
"suggestedCutoffs": {
"cutoffs": {
"type": "object",
"description": "Suggested cutoff values for wave function and charge density.",
"properties": {
"wfc_cutoff": {
"wfc": {
"type": "object",
"properties": {
"default": {
"standard": {
"type": "number",
"description": "Suggested default cutoff for wave function in Ry."
},
"precision": {
"high": {
"type": "number",
"description": "Suggested stringent cutoff for wave function in Ry."
"description": "Suggested stringent cutoff for wave function in Ry for high precision calculation."
},
"low": {
"type": "number",
"description": "Suggested cutoff for wave function in Ry for low precision calculation."
}
}
},
"rho_cutoff": {
"rho": {
"type": "object",
"properties": {
"default": {
"standard": {
"type": "number",
"description": "Suggested default cutoff for charge density in Ry."
},
"precision": {
"high": {
"type": "number",
"description": "Suggested stringent cutoff for charge density in Ry for high precision calculation."
},
"low": {
"type": "number",
"description": "Suggested stringent cutoff for charge density in Ry."
"description": "Suggested cutoff for charge density in Ry for low precision calculation."
}
}
}
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2 changes: 1 addition & 1 deletion src/py/mat3ra/esse/data/schemas.py
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