mirror of
https://github.com/triqs/dft_tools
synced 2025-04-08 17:51:35 +02:00
de701d17af
* use IBZ kpoint list for writing GAMMA vaspgamma.h5 * make vaspgamma.h5 default * write n_k_ibz into dft_misc_input so in can be used inside of sumk * write n_k_ibz into seed.ctrl json file * change ref h5 files for VASP tests by adding n_k_ibz * add new svo converter test
43 lines
1.1 KiB
Python
43 lines
1.1 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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# TestConverterOneSite
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#
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################################################################################
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class TestConverterSVO(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 config file and produce a correct converted h5-file
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"""
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# Scenario 1
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def test_convert_svo(self):
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generate_and_output_as_text(_rpath + 'svo.cfg', _rpath + 'svo/')
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test_file = _rpath + 'svo.test.h5'
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converter = VaspConverter(filename=_rpath + 'svo',
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hdf_filename=test_file)
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converter.convert_dft_input()
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expected_file = _rpath + 'svo.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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