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dft_tools/test/python/plovasp/plotools/test_consistency.py

40 lines
1.3 KiB
Python

import triqs_dft_tools.converters.plovasp.vaspio
from triqs_dft_tools.converters.plovasp.inpconf import ConfigParameters
from triqs_dft_tools.converters.plovasp.plotools import check_data_consistency
from triqs_dft_tools.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)