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Fix data download for X23
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ml_peg/calcs/molecular_crystal/X23/calc_X23.py

Lines changed: 8 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -11,7 +11,7 @@
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import numpy as np
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import pytest
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from ml_peg.calcs.utils.utils import get_benchmark_data
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from ml_peg.calcs.utils.utils import download_s3_data
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from ml_peg.models.get_models import load_models
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from ml_peg.models.models import current_models
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@@ -41,7 +41,13 @@ def test_lattice_energy(mlip: tuple[str, Any]) -> None:
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calc = model.add_d3_calculator(calc)
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# download X23 dataset
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lattice_energy_dir = get_benchmark_data("lattice_energy.zip") / "lattice_energy"
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lattice_energy_dir = (
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download_s3_data(
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key="inputs/molecular_crystal/X23/X23.zip",
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filename="lattice_energy.zip",
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)
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/ "lattice_energy"
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)
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with open(lattice_energy_dir / "list") as f:
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systems = f.read().splitlines()

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