import os import rpath _rpath = os.path.dirname(rpath.__file__) + '/' from triqs_dft_tools.converters.plovasp.converter import generate_and_output_as_text from triqs_dft_tools.converters import VaspConverter import mytest ################################################################################ # # TestConverterLuNiO3 # ################################################################################ class TestConverterLuNiO3(mytest.MyTestCase): """ Function: def generate_and_output_as_text(pars, el_struct) and VaspConverter Scenarios: - Parse the config file and produce a correct h5-file for DFTTools. """ # Scenario 1 def test_convert_lunio3(self): generate_and_output_as_text(_rpath + 'lunio3.cfg', _rpath + 'lunio3/') test_file = _rpath + 'lunio3.test.h5' converter = VaspConverter(filename=_rpath + 'lunio3', hdf_filename=test_file) converter.convert_dft_input() expected_file = _rpath + 'lunio3.out.h5' self.assertH5FileEqual(test_file, expected_file) if __name__ == '__main__': import unittest unittest.main(verbosity=2, buffer=False)