# mypy: ignore-errors """ Settings for defaults in the core definitions of Materials Project Documents """ import json from pathlib import Path from typing import Type, TypeVar, Union, List, Dict import requests from monty.json import MontyDecoder from pydantic import field_validator, model_validator, Field, ImportString from pydantic_settings import BaseSettings, SettingsConfigDict DEFAULT_CONFIG_FILE_PATH = str(Path.home().joinpath(".emmet.json")) S = TypeVar("S", bound="EmmetSettings") class EmmetSettings(BaseSettings): """ Settings for the emmet- packages Non-core packages should subclass this to get settings specific to their needs The default way to modify these is to modify ~/.emmet.json or set the environment variable EMMET_CONFIG_FILE to point to the json with emmet settings """ config_file: str = Field( DEFAULT_CONFIG_FILE_PATH, description="File to load alternative defaults from" ) LTOL: float = Field( 0.2, description="Fractional length tolerance for structure matching" ) STOL: float = Field( 0.3, description="Site tolerance for structure matching. Defined as the fraction of the" " average free length per atom = ( V / Nsites ) ** (1/3)", ) SYMPREC: float = Field( 0.1, description="Symmetry precision for spglib symmetry finding" ) ANGLE_TOL: float = Field( 5, description="Angle tolerance for structure matching in degrees." ) PGATOL: float = Field( 0.3, description="Distance tolerance to consider sites as symmetrically equivalent.", ) PGAEIGENTOL: float = Field( 0.01, description="Tolerance to compare eigen values of the inertia tensor." ) PGAMATRIXTOL: float = Field( 0.1, description="Tolerance used to generate the full set of symmetry operations of the point group.", ) MAX_PIEZO_MILLER: int = Field( 10, description="Maximum miller allowed for computing strain direction for maximal piezo response", ) QCHEM_FUNCTIONAL_QUALITY_SCORES: Dict[str, int] = Field( { "wB97M-V": 7, "wB97X-V": 6, "wB97X-D3": 5, "wB97X-D": 5, "B3LYP": 4, "B97M-V": 3, "B97M-rV": 3, "B97-D3": 2, "B97-D": 2, "PBE": 1, }, description="Dictionary mapping Q-Chem density functionals to a quality score.", ) QCHEM_BASIS_QUALITY_SCORES: Dict[str, int] = Field( { "6-31g*": 1, "def2-SVPD": 2, "def2-TZVP": 3, "def2-TZVPD": 4, "def2-TZVPP": 5, "def2-TZVPPD": 6, "def2-QZVPPD": 7, }, description="Dictionary mapping Q-Chem basis sets to a quality score.", ) QCHEM_SOLVENT_MODEL_QUALITY_SCORES: Dict[str, int] = Field( {"CMIRS": 7, "SMD": 5, "ISOSVP": 4, "PCM": 3, "VACUUM": 1}, description="Dictionary mapping Q-Chem solvent models to a quality score.", ) QCHEM_TASK_QUALITY_SCORES: Dict[str, int] = Field( { "single_point": 1, "geometry optimization": 2, "frequency-flattening geometry optimization": 3, }, description="Dictionary mapping Q-Chem task type to a quality score", ) VASP_STRUCTURE_QUALITY_SCORES: Dict[str, int] = Field( {"r2SCAN": 5, "SCAN": 4, "GGA+U": 3, "GGA": 2, "PBEsol": 1}, description="Dictionary Mapping VASP calculation run types to rung level for VASP materials builder structure data", # noqa: E501 ) VASP_KPTS_TOLERANCE: float = Field( 0.9, description="Relative tolerance for kpt density to still be a valid task document", ) VASP_KSPACING_TOLERANCE: float = Field( 0.05, description="Relative tolerance for kspacing to still be a valid task document", ) VASP_MAX_MAGMOM: Dict[str, float] = Field( {"Cr": 5}, description="Maximum permitted magnetic moments by element type." ) 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", ) VASP_VALIDATE_POTCAR_STATS: bool = Field( True, description="Whether to validate POTCAR stat values." ) VASP_CHECKED_LDAU_FIELDS: List[str] = Field( ["LDAUU", "LDAUJ", "LDAUL"], description="LDAU fields to validate for tasks" ) VASP_MAX_SCF_GRADIENT: float = Field( 100, description="Maximum upward gradient in the last SCF for any VASP calculation", ) VASP_USE_STATICS: bool = Field( True, description="Use static calculations for structure and energy along with structure optimizations", ) model_config = SettingsConfigDict(env_prefix="emmet_", extra="ignore") @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) new_values = {} 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) new_values.update(values) return new_values @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 @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 def as_dict(self): """ HotPatch to enable serializing EmmetSettings via Monty """ return self.dict(exclude_unset=True, exclude_defaults=True)