mirror of
https://github.com/triqs/dft_tools
synced 2024-12-23 12:55:17 +01:00
44 lines
1.2 KiB
Python
44 lines
1.2 KiB
Python
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import os
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import rpath
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_rpath = os.path.dirname(rpath.__file__) + '/'
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from triqs_dft_tools.converters.plovasp.converter import generate_and_output_as_text
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from triqs_dft_tools.converters import VaspConverter
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import mytest
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################################################################################
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#
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# TestConverterNiO
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#
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################################################################################
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class TestConverterNiO(mytest.MyTestCase):
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"""
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Function:
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def generate_and_output_as_text(pars, el_struct)
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and
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VaspConverter
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Scenarios:
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- Parse the config file and produce a correct h5-file for DFTTools.
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In this case we also test that two correlated shells are converted correctly.
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"""
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# Scenario 1
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def test_convert_nio(self):
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generate_and_output_as_text(_rpath + 'nio.cfg', _rpath + 'nio/')
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test_file = _rpath + 'nio.test.h5'
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converter = VaspConverter(filename=_rpath + 'nio',
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hdf_filename=test_file)
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converter.convert_dft_input()
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expected_file = _rpath + 'nio.ref.h5'
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self.assertH5FileEqual(test_file, expected_file)
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if __name__ == '__main__':
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import unittest
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unittest.main(verbosity=2, buffer=False)
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