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Update data download for DMC_ICE13
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ml_peg/calcs/molecular_crystal/DMC_ICE13/calc_DMC_ICE13.py

Lines changed: 8 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -10,7 +10,7 @@
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from ase.io import read, write
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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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@@ -37,7 +37,13 @@ def test_lattice_energy(mlip: tuple[str, Any]) -> None:
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calc = model.add_d3_calculator(calc)
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# Download data
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data_dir = get_benchmark_data("dmc-ice13-main.zip") / "dmc-ice13-main/INPUT/VASP"
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data_dir = (
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download_s3_data(
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key="inputs/molecular_crystal/DMC_ICE13/DMC_ICE13.zip",
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filename="DMC_ICE13.zip",
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)
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/ "dmc-ice13-main/INPUT/VASP"
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)
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with open(data_dir / "../../ice_polymorph_ref_PBE_D3.json", encoding="utf8") as f:
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ice_ref = json.load(f)

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