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Included test to detect similar bugs in the future
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tests/pet_mad_dos/test_pet_mad_dos_basic_usage.py

Lines changed: 3 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -27,11 +27,13 @@ def test_get_pet_mad_dos(version):
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def test_dos_calculation():
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calc = PETMADDOSCalculator()
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atoms = get_atoms()
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results = calc.calculate(atoms, properties=["dos_raw", "dos_raw_per_atom"])
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results = calc.calculate(atoms, properties=["dos_raw", "dos_raw_per_atom", "dos_denoised"])
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dos = results["dos_raw"]
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dos_per_atom = results["dos_raw_per_atom"]
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dos_denoised = results["dos_denoised"]
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assert dos_per_atom.shape[0] == sum([len(item) for item in atoms])
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assert dos.shape[0] == len(atoms)
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assert dos_denoised.shape[0] == len(atoms)
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def test_dos_calculation_single_item():

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