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add settings file and modify ValidationDoc classmethod inputs to use …
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,131 @@ | ||
| # mypy: ignore-errors | ||
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| """ | ||
| Settings for pymatgen-io-validation. Used to be part of EmmetSettings. | ||
| """ | ||
| import json | ||
| from pathlib import Path | ||
| from typing import Dict, List, Type, TypeVar, Union | ||
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| import requests | ||
| from monty.json import MontyDecoder | ||
| from pydantic import field_validator, model_validator, Field, ImportString | ||
| from pydantic_settings import BaseSettings, SettingsConfigDict | ||
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| DEFAULT_CONFIG_FILE_PATH = str(Path.home().joinpath(".emmet.json")) | ||
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| S = TypeVar("S", bound="IOValidationSettings") | ||
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| class IOValidationSettings(BaseSettings): | ||
| """ | ||
| Settings for pymatgen-io-validation | ||
| """ | ||
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| config_file: str = Field( | ||
| DEFAULT_CONFIG_FILE_PATH, description="File to load alternative defaults from" | ||
| ) | ||
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| VASP_KPTS_TOLERANCE: float = Field( | ||
| 0.9, | ||
| description="Relative tolerance for kpt density to still be a valid task document", | ||
| ) | ||
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| VASP_ALLOW_KPT_SHIFT: bool = Field( | ||
| False, | ||
| description="Whether to consider a task valid if kpoints are shifted by the user", | ||
| ) | ||
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| VASP_ALLOW_EXPLICIT_KPT_MESH: Union[str, bool] = Field( | ||
| "auto", | ||
| description="Whether to consider a task valid if the user defines an explicit kpoint mesh", | ||
| ) | ||
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| VASP_FFT_GRID_TOLERANCE: float = Field( | ||
| 0.9, | ||
| description="Relative tolerance for FFT grid parameters to still be a valid", | ||
| ) | ||
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| VASP_DEFAULT_INPUT_SETS: Dict[str, ImportString] = Field( | ||
| { | ||
| "GGA Structure Optimization": "pymatgen.io.vasp.sets.MPRelaxSet", | ||
| "GGA+U Structure Optimization": "pymatgen.io.vasp.sets.MPRelaxSet", | ||
| "R2SCAN Structure Optimization": "pymatgen.io.vasp.sets.MPScanRelaxSet", | ||
| "SCAN Structure Optimization": "pymatgen.io.vasp.sets.MPScanRelaxSet", | ||
| "PBESol Structure Optimization": "pymatgen.io.vasp.sets.MPScanRelaxSet", | ||
| "GGA Static": "pymatgen.io.vasp.sets.MPStaticSet", | ||
| "GGA+U Static": "pymatgen.io.vasp.sets.MPStaticSet", | ||
| "R2SCAN Static": "pymatgen.io.vasp.sets.MPScanStaticSet", | ||
| "SCAN Static": "pymatgen.io.vasp.sets.MPScanStaticSet", | ||
| "PBESol Static": "pymatgen.io.vasp.sets.MPScanStaticSet", | ||
| "HSE06 Static": "pymatgen.io.vasp.sets.MPScanStaticSet", | ||
| "GGA NSCF Uniform": "pymatgen.io.vasp.sets.MPNonSCFSet", | ||
| "GGA+U NSCF Uniform": "pymatgen.io.vasp.sets.MPNonSCFSet", | ||
| "GGA NSCF Line": "pymatgen.io.vasp.sets.MPNonSCFSet", | ||
| "GGA+U NSCF Line": "pymatgen.io.vasp.sets.MPNonSCFSet", | ||
| "GGA NMR Electric Field Gradient": "pymatgen.io.vasp.sets.MPNMRSet", | ||
| "GGA NMR Nuclear Shielding": "pymatgen.io.vasp.sets.MPNMRSet", | ||
| "GGA+U NMR Electric Field Gradient": "pymatgen.io.vasp.sets.MPNMRSet", | ||
| "GGA+U NMR Nuclear Shielding": "pymatgen.io.vasp.sets.MPNMRSet", | ||
| "GGA Deformation": "pymatgen.io.vasp.sets.MPStaticSet", | ||
| "GGA+U Deformation": "pymatgen.io.vasp.sets.MPStaticSet", | ||
| "GGA DFPT Dielectric": "pymatgen.io.vasp.sets.MPStaticSet", | ||
| "GGA+U DFPT Dielectric": "pymatgen.io.vasp.sets.MPStaticSet", | ||
| }, | ||
| description="Default input sets for task validation", | ||
| ) | ||
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| VASP_MAX_SCF_GRADIENT: float = Field( | ||
| 1000, | ||
| description="Maximum upward gradient in the last SCF for any VASP calculation", | ||
| ) | ||
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| VASP_NUM_IONIC_STEPS_FOR_DRIFT: float = Field( | ||
| 3, | ||
| description="Number of ionic steps to average over when validating drift forces", | ||
| ) | ||
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| model_config = SettingsConfigDict(env_prefix="pymatgen_io_validation_", extra="ignore") | ||
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| @model_validator(mode="before") | ||
| @classmethod | ||
| def load_default_settings(cls, values): | ||
| """ | ||
| Loads settings from a root file if available and uses that as defaults in | ||
| place of built in defaults | ||
| """ | ||
| config_file_path: str = values.get("config_file", DEFAULT_CONFIG_FILE_PATH) | ||
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| new_values = {} | ||
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| if config_file_path.startswith("http"): | ||
| new_values = requests.get(config_file_path).json() | ||
| elif Path(config_file_path).exists(): | ||
| with open(config_file_path) as f: | ||
| new_values = json.load(f) | ||
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| new_values.update(values) | ||
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| return new_values | ||
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| @classmethod | ||
| def autoload(cls: Type[S], settings: Union[None, dict, S]) -> S: | ||
| if settings is None: | ||
| return cls() | ||
| elif isinstance(settings, dict): | ||
| return cls(**settings) | ||
| return settings | ||
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| @field_validator("VASP_DEFAULT_INPUT_SETS", mode="before") | ||
| @classmethod | ||
| def convert_input_sets(cls, value): | ||
| if isinstance(value, dict): | ||
| return {k: MontyDecoder().process_decoded(v) for k, v in value.items()} | ||
| return value | ||
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| def as_dict(self): | ||
| """ | ||
| HotPatch to enable serializing IOValidationSettings via Monty | ||
| """ | ||
| return self.dict(exclude_unset=True, exclude_defaults=True) |
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