mirror of
https://github.com/triqs/dft_tools
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819fc987f0
The files from the original vasp-interface repository are reshuffled in accord with the directory structure of dft_tools. Some of the directories, such as 'test' (unit tests for the interface), 'examples' (simple examples for the development purposes) are temporarily placed into 'python/vasp' directory to avoid confusion with integral tests and examples of dft_tools.
108 lines
3.8 KiB
Python
108 lines
3.8 KiB
Python
r"""
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Tests of 'parse_input()' defined in ConfigParameters class
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"""
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import arraytest
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import numpy as np
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from inpconf import ConfigParameters
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################################################################################
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#
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# TestParseInput
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#
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################################################################################
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class TestParseInput(arraytest.ArrayTestCase):
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"""
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Function:
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def parse_input(self)
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Scenarios:
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- **if** no [Group] section exists and more than one [Shell] section
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is given **raise** AssertionError
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- **if** no [Group] section exists but the single [Shell] section
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does not contain required group information **raise** KeyError
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- **if** a shell referenced in a group does not exist
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**raise** Exception
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- **if** not all defined shells are referenced in the groups
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**raise** Exception
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- **if** all sections are parsed error-free check that the output
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is correct
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- correct example with a single shell and no explicit groups
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"""
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# Scenario 1
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def test_no_group(self):
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conf_pars = ConfigParameters('input_test_1.cfg')
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err_mess = "At least one group"
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with self.assertRaisesRegexp(AssertionError, err_mess):
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conf_pars.parse_input()
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# Scenario 2
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def test_gr_required(self):
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conf_pars = ConfigParameters('input_test_2.cfg')
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err_mess = "One \[Shell\] section is"
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with self.assertRaisesRegexp(KeyError, err_mess):
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conf_pars.parse_input()
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# Scenario 3
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def test_no_shell(self):
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conf_pars = ConfigParameters('input_test_3.cfg')
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err_mess = "Shell 3 referenced in"
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with self.assertRaisesRegexp(Exception, err_mess):
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conf_pars.parse_input()
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# Scenario 4
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def test_shell_outside_groups(self):
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conf_pars = ConfigParameters('input_test_4.cfg')
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err_mess = "Some shells are not inside"
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with self.assertRaisesRegexp(AssertionError, err_mess):
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conf_pars.parse_input()
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# Scenario 5
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def test_example(self):
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conf_pars = ConfigParameters('example.cfg')
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conf_pars.parse_input()
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# with open('parse_input.output.test', 'wt') as f:
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# f.write("Shells:\n")
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# f.write(conf_pars.shells.__repr__() + '\n\n')
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# f.write("Groups:\n")
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# f.write(conf_pars.groups.__repr__() + '\n')
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res = "Shells:\n"
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res += conf_pars.shells.__repr__() + '\n\n'
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res += "Groups:\n"
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res += conf_pars.groups.__repr__()
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expected = r"""Shells:
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[{'ion_list': array([4, 5, 6, 7]), 'user_index': 1, 'lshell': 2}, {'tmatrix': array([[ 0., 1., 0.],
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[ 1., 0., 0.],
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[ 0., 0., 1.]]), 'ion_list': array([0, 1, 2, 3]), 'user_index': 2, 'lshell': 1}, {'ion_list': array([0, 1, 2, 3]), 'user_index': 3, 'lshell': 3}]
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Groups:
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[{'normalize': True, 'index': 1, 'shells': [0, 1], 'normion': False, 'emax': 3.0, 'emin': -7.6}, {'normalize': True, 'index': 2, 'shells': [2], 'normion': False, 'emax': 2.0, 'emin': -1.6}]"""
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self.assertEqual(res, expected)
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# Scenario 6
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def test_example_no_groups(self):
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conf_pars = ConfigParameters('example_nogroup.cfg')
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conf_pars.parse_input()
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# with open('parse_input.output.test', 'wt') as f:
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# f.write("Shells:\n")
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# f.write(conf_pars.shells.__repr__() + '\n\n')
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# f.write("Groups:\n")
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# f.write(conf_pars.groups.__repr__() + '\n')
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res = "Shells:\n"
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res += conf_pars.shells.__repr__() + '\n\n'
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res += "Groups:\n"
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res += conf_pars.groups.__repr__()
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expected = r"""Shells:
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[{'ion_list': array([4, 5, 6, 7]), 'user_index': 1, 'lshell': 2}]
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Groups:
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[{'normalize': True, 'index': '1', 'emin': -7.6, 'emax': 3.0, 'normion': False, 'shells': [0]}]"""
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self.assertEqual(res, expected)
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