mirror of
https://github.com/triqs/dft_tools
synced 2024-07-18 00:43:41 +02:00
11d394fd5b
* moved the plovasp C++ code to c++/triqs_dft_tools/converters/vasp * added global header triqs_dft_tools/triqs_dft_tools.hpp * python dir based on single cmakelist file * registered C++ tests for plovasp * corrected imports for py3 tests for plovasp * corrected block order in sigma_from_file and srvo3_Gloc * exchanged ref files for sigma_from_file, srvo3_Gloc, SrVO3.ref.h5 * moved vasp converter bash scripts from dir shells to bin dir
40 lines
1.3 KiB
Python
40 lines
1.3 KiB
Python
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import triqs_dft_tools.converters.plovasp.vaspio
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from triqs_dft_tools.converters.plovasp.inpconf import ConfigParameters
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from triqs_dft_tools.converters.plovasp.plotools import check_data_consistency
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from triqs_dft_tools.converters.plovasp.elstruct import ElectronicStructure
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from . 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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