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dft_tools/python/converters/vasp/test/_inpconf/test_shells.py

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r"""
Tests of 'parse_shells()' defined in ConfigParameters class
"""
import arraytest
import numpy as np
from inpconf import ConfigParameters
################################################################################
#
# TestParseShells
#
################################################################################
class TestParseShells(arraytest.ArrayTestCase):
"""
Function:
def parse_shells(self)
Scenarios:
- **if** config-file does not contain a valid [Shell] section
**raise** AssertionError
- **if** a [Shell] section does not contain a valid index
**raise** ValueError
- **if** a [Shell] section does not contain all required parameters
**raise** Exception
- **if** two correct [Shell] sections are defined
**return** a dictionary of shell parameters
"""
# Scenario 1
def test_no_shell(self):
conf_pars = ConfigParameters('parse_shells_1.cfg')
err_mess = "No projected shells"
with self.assertRaisesRegexp(AssertionError, err_mess):
conf_pars.parse_shells()
# Scenario 2
def test_bad_indices(self):
conf_pars = ConfigParameters('parse_shells_2.cfg')
err_mess = "Failed to extract shell indices"
with self.assertRaisesRegexp(ValueError, err_mess):
conf_pars.parse_shells()
# Scenario 3
def test_sh_required(self):
conf_pars = ConfigParameters('parse_shells_3.cfg')
err_mess = "Required parameter"
with self.assertRaisesRegexp(Exception, err_mess):
conf_pars.parse_shells()
# Scenario 4
def test_two_shells(self):
conf_pars = ConfigParameters('parse_shells_4.cfg')
conf_pars.parse_shells()
res = conf_pars.shells
expected = [{'user_index': 1, 'lshell': 2, 'ion_list': np.array([4, 5, 6, 7])},
{'user_index': 2, 'lshell': 1, 'ion_list': np.array([0, 1, 2, 3]),
'tmatrix': np.array([[ 0., 1., 0.], [ 1., 0., 0.], [ 0., 0., 1.]])}]
# ...lousy way to test equality of two dictionaries containing numpy arrays
self.assertEqual(len(res), len(expected))
arr = res[0].pop('ion_list')
arr_exp = expected[0].pop('ion_list')
self.assertEqual(arr, arr_exp)
arr = res[1].pop('ion_list')
arr_exp = expected[1].pop('ion_list')
self.assertEqual(arr, arr_exp)
arr = res[1].pop('tmatrix')
arr_exp = expected[1].pop('tmatrix')
self.assertEqual(arr, arr_exp)
self.assertListEqual(res, expected)