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