root / ase / test / things.py @ 13
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from ase.dft import monkhorst_pack |
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assert [0, 0, 0] in monkhorst_pack((1, 3, 5)).tolist() |
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assert [0, 0, 0] not in monkhorst_pack((1, 3, 6)).tolist() |
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assert len(monkhorst_pack((3, 4, 6))) == 3 * 4 * 6 |
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from ase.units import Hartree, Bohr, kJ, mol, kcal, kB, fs |
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print Hartree, Bohr, kJ/mol, kcal/mol, kB*300, fs, 1/fs |