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https://github.com/triqs/dft_tools
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40 lines
1.1 KiB
Python
40 lines
1.1 KiB
Python
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import vaspio
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from inpconf import ConfigParameters
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from plotools import check_data_consistency
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from elstruct import ElectronicStructure
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import mytest
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################################################################################
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#
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# TestDataConsistency
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#
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################################################################################
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class TestDataConsistency(mytest.MyTestCase):
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"""
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Function:
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def check_data_consistency(pars, el_struct)
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Scenarios:
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- **if** a shell contains ions of different types **raise** AssertionError
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"""
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# Scenario 1
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def test_shell_ion_types(self):
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pass
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# conf_file = 'wrong_shell.cfg'
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# pars = ConfigParameters(conf_file)
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# pars.parse_input()
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# vasp_data = vaspio.VaspData('./', read_all=False)
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# vasp_data.poscar.from_file('./', poscar_filename='POSCAR.complex')
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# el_strct = ElectronicStructure(vasp_data)
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#
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# print pars.shells
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# print vasp_data.poscar.type_of_ion
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#
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# err_mess = "Each projected shell must"
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# with self.assertRaisesRegexp(Exception, err_mess):
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# check_data_consistency(pars, el_struct)
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