mirror of https://github.com/phonopy/phonopy.git
39 lines
1.2 KiB
Python
39 lines
1.2 KiB
Python
import unittest
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import numpy as np
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from phonopy.interface.phonopy_yaml import read_cell_yaml
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from phonopy.interface.qe import read_pwscf
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import os
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data_dir = os.path.dirname(os.path.abspath(__file__))
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class TestPwscf(unittest.TestCase):
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def setUp(self):
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pass
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def tearDown(self):
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pass
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def test_read_pwscf(self):
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cell, pp_filenames = read_pwscf(os.path.join(data_dir,
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"NaCl-pwscf.in"))
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filename = os.path.join(data_dir, "NaCl-abinit-pwscf.yaml")
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cell_ref = read_cell_yaml(filename)
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self.assertTrue(
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(np.abs(cell.get_cell() - cell_ref.get_cell()) < 1e-5).all())
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diff_pos = (cell.get_scaled_positions()
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- cell_ref.get_scaled_positions())
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diff_pos -= np.rint(diff_pos)
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self.assertTrue((np.abs(diff_pos) < 1e-5).all())
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for s, s_r in zip(cell.get_chemical_symbols(),
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cell_ref.get_chemical_symbols()):
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self.assertTrue(s == s_r)
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if __name__ == '__main__':
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suite = unittest.TestLoader().loadTestsFromTestCase(TestPwscf)
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unittest.TextTestRunner(verbosity=2).run(suite)
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# unittest.main()
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