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.
150 lines
4.3 KiB
Python
150 lines
4.3 KiB
Python
r"""
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Tests of special parseres 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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# TestParseStringLogical
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#
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################################################################################
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class TestParseStringLogical(arraytest.ArrayTestCase):
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"""
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Function:
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def parse_string_logical(self, par_str)
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Scenarios:
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- **if** par_str == 'True' **return** True
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- **if** par_str == 'False' **return** False
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- **if** par_str == '0' **raise** assertion
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"""
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def setUp(self):
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"""
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"""
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# Dummy ConfigParameters object
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self.cpars = ConfigParameters('test1.cfg')
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# Scenario 1
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def test_true(self):
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res = self.cpars.parse_string_logical('True')
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self.assertEqual(res, True)
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# Scenario 2
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def test_false(self):
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res = self.cpars.parse_string_logical('False')
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self.assertEqual(res, False)
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# Scenario 3
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def test_incorrect(self):
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with self.assertRaises(AssertionError):
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self.cpars.parse_string_logical('0')
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################################################################################
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#
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# TestParseStringIonList
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#
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################################################################################
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class TestParseStringIonList(arraytest.ArrayTestCase):
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"""
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Function:
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def parse_string_ion_list(self, par_str)
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Scenarios:
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- **if** par_str == '5 6 7 8' **return** array([4, 5, 6, 7])
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- **if** par_str == 'Ni' **raise** NotImplementedError
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- **if** par_str == '0 1' **raise** AssertionError
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- **if** par_str == '5..8' **return** array([4, 5, 6, 7])
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- **if** par_str == '8..5' **raise** AssertionError
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"""
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def setUp(self):
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"""
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"""
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# Dummy ConfigParameters object
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self.cpars = ConfigParameters('test1.cfg')
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# Scenario 1
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def test_simple_list(self):
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expected = np.array([4, 5, 6, 7])
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res = self.cpars.parse_string_ion_list('5 6 7 8')
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self.assertEqual(res, expected)
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# Scenario 2
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def test_atomic_symbol(self):
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with self.assertRaises(NotImplementedError):
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self.cpars.parse_string_ion_list('Ni')
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# Scenario 3
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def test_out_of_bounds(self):
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err_mess = "Lowest ion index is"
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with self.assertRaisesRegexp(AssertionError, err_mess):
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self.cpars.parse_string_ion_list('0 1')
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# Scenario 4
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def test_list_range(self):
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expected = np.array([4, 5, 6, 7])
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res = self.cpars.parse_string_ion_list('5..8')
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self.assertEqual(res, expected)
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# Scenario 5
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def test_range_wrong_order(self):
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err_mess = "First index of the range"
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with self.assertRaisesRegexp(AssertionError, err_mess):
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self.cpars.parse_string_ion_list('8..5')
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################################################################################
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#
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# TestParseStringTmatrix
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#
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################################################################################
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class TestParseStringTmatrix(arraytest.ArrayTestCase):
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"""
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Function:
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def parse_string_tmatrix(self, par_str)
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Parses a matrix defined as a set of rows in the conf-file.
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Scenarios:
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- **if** number of columns is not the same **raise** AssertionError
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- **if** complex matrix is read and the number of columns is odd
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**raise** AssertionError
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- **if** a correct matrix is given **return** an array
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"""
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def setUp(self):
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"""
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"""
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# Dummy ConfigParameters object
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self.cpars = ConfigParameters('test1.cfg')
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# Scenario 1
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def test_number_of_columns(self):
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par_str = "1.0 0.0\n1.0"
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err_mess = "Number of columns"
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with self.assertRaisesRegexp(AssertionError, err_mess):
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self.cpars.parse_string_tmatrix(par_str, real=True)
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# Scenario 2
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def test_complex_matrix_odd(self):
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par_str = "1.0 0.0 2.0 1.0 0.0\n0.0 1.0 2.0 3.0 -1.0"
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err_mess = "Complex matrix must"
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with self.assertRaisesRegexp(AssertionError, err_mess):
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self.cpars.parse_string_tmatrix(par_str, real=False)
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# Scenario 3
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def test_complex_matrix(self):
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par_str = "1.0 0.0 2.0 -3.0\n0.0 1.0 -1.0 1.0"
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res = self.cpars.parse_string_tmatrix(par_str, real=False)
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expected = np.array([[1.0, 2.0 - 3.0j], [1.0j, -1.0 + 1.0j]])
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self.assertEqual(res, expected)
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