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‎example/python_pkg/Si-Ge_learn/SiGe_abrupt_interface_rescaled.vasp‎

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example/python_pkg/Si-Ge_learn/DRAFFLE/abrupt_shifts.py renamed to example/python_pkg/Si-Ge_learn/abrupt_shifts.py

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script_dir = Path(__file__).resolve().parent
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# %%
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abrupt = read('SiGe_abrupt_interface_rescaled.vasp')
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abrupt = read(script_dir / 'SiGe_abrupt_interface_rescaled.vasp')
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abrupt.set_pbc(True)
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# %%
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# %%
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# check if mace file exists
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if not os.path.exists(script_dir / ".." / ".." / "mace-mpa-0-medium.model"):
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if not os.path.exists(script_dir / ".." / "mace-mpa-0-medium.model"):
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print("MACE-MPA-0 model file not found. Please download the model from the MACE website.")
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print("https://github.com/ACEsuit/mace-foundations/releases/tag/mace_mpa_0")
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exit(1)
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# set up the calculator
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calc_params = { 'model': script_dir/ ".." / ".." / "mace-mpa-0-medium.model" }
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calc_params = { 'model': script_dir / ".." / "mace-mpa-0-medium.model" }
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calc = mace_mp(**calc_params)
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# %%

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