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import json |
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from pathlib import Path |
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from typing import Literal |
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import fire |
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import numpy as np |
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from mattergen.common.utils.eval_utils import load_structures |
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from mattergen.common.utils.globals import get_device |
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from mattergen.evaluation.evaluate import evaluate |
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from mattergen.evaluation.utils.structure_matcher import ( |
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DefaultDisorderedStructureMatcher, |
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DefaultOrderedStructureMatcher, |
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) |
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def main( |
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structures_path: str, |
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relax: bool = True, |
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energies_path: str | None = None, |
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structure_matcher: Literal["ordered", "disordered"] = "disordered", |
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save_as: str | None = None, |
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potential_load_path: ( |
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Literal["MatterSim-v1.0.0-1M.pth", "MatterSim-v1.0.0-5M.pth"] | None |
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) = None, |
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device: str = str(get_device()), |
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): |
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structures = load_structures(Path(structures_path)) |
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energies = np.load(energies_path) if energies_path else None |
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structure_matcher = ( |
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DefaultDisorderedStructureMatcher() |
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if structure_matcher == "disordered" |
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else DefaultOrderedStructureMatcher() |
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) |
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metrics = evaluate( |
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structures=structures, |
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relax=relax, |
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energies=energies, |
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structure_matcher=structure_matcher, |
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save_as=save_as, |
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potential_load_path=potential_load_path, |
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device=device, |
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) |
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print(json.dumps(metrics, indent=2)) |
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if __name__ == "__main__": |
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fire.Fire(main) |
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