mirror of
https://github.com/triqs/dft_tools
synced 2024-06-24 14:12:21 +02:00
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.
77 lines
2.5 KiB
Python
77 lines
2.5 KiB
Python
r"""
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Tests of 'parse_shells()' 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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# TestParseShells
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#
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################################################################################
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class TestParseShells(arraytest.ArrayTestCase):
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"""
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Function:
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def parse_shells(self)
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Scenarios:
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- **if** config-file does not contain a valid [Shell] section
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**raise** AssertionError
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- **if** a [Shell] section does not contain a valid index
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**raise** ValueError
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- **if** a [Shell] section does not contain all required parameters
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**raise** Exception
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- **if** two correct [Shell] sections are defined
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**return** a dictionary of shell parameters
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"""
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# Scenario 1
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def test_no_shell(self):
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conf_pars = ConfigParameters('parse_shells_1.cfg')
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err_mess = "No projected shells"
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with self.assertRaisesRegexp(AssertionError, err_mess):
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conf_pars.parse_shells()
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# Scenario 2
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def test_bad_indices(self):
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conf_pars = ConfigParameters('parse_shells_2.cfg')
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err_mess = "Failed to extract shell indices"
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with self.assertRaisesRegexp(ValueError, err_mess):
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conf_pars.parse_shells()
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# Scenario 3
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def test_sh_required(self):
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conf_pars = ConfigParameters('parse_shells_3.cfg')
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err_mess = "Required parameter"
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with self.assertRaisesRegexp(Exception, err_mess):
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conf_pars.parse_shells()
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# Scenario 4
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def test_two_shells(self):
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conf_pars = ConfigParameters('parse_shells_4.cfg')
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conf_pars.parse_shells()
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res = conf_pars.shells
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expected = [{'user_index': 1, 'lshell': 2, 'ion_list': np.array([4, 5, 6, 7])},
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{'user_index': 2, 'lshell': 1, 'ion_list': np.array([0, 1, 2, 3]),
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'tmatrix': np.array([[ 0., 1., 0.], [ 1., 0., 0.], [ 0., 0., 1.]])}]
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# ...lousy way to test equality of two dictionaries containing numpy arrays
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self.assertEqual(len(res), len(expected))
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arr = res[0].pop('ion_list')
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arr_exp = expected[0].pop('ion_list')
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self.assertEqual(arr, arr_exp)
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arr = res[1].pop('ion_list')
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arr_exp = expected[1].pop('ion_list')
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self.assertEqual(arr, arr_exp)
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arr = res[1].pop('tmatrix')
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arr_exp = expected[1].pop('tmatrix')
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self.assertEqual(arr, arr_exp)
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self.assertListEqual(res, expected)
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