mirror of
https://github.com/triqs/dft_tools
synced 2024-11-08 23:23:49 +01:00
8928fa3118
* Removed group parameter 'shells' from a dict of required parameters for a single [Shell] section
322 lines
10 KiB
Python
322 lines
10 KiB
Python
r"""
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Test suite for module `inpconf.py`.
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"""
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import unittest
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import numpy as np
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from inpconf import ConfigParameters
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import ConfigParser
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class TestSpecialParsers(unittest.TestCase):
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"""
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Tests of special parsers.
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"""
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def __init__(self, *args, **kwargs):
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"""
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Initializes a custom equality function for comparing numpy arrays.
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"""
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super(TestSpecialParsers, self).__init__(*args, **kwargs)
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self.addTypeEqualityFunc(np.ndarray, self.is_arrays_equal)
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def is_arrays_equal(self, arr1, arr2, msg=None):
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"""
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Raises self.failureException is arrays arr1 and arr2
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are not equal.
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"""
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if not np.allclose(arr1, arr2):
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raise self.failureException(msg)
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def setUp(self):
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"""
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"""
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pass
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################################################################################
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#
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# test_parse_string_logical()
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#
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################################################################################
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def test_parse_string_logical(self):
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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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conf_pars = ConfigParameters('test1.cfg')
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# Scenario 1
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res = conf_pars.parse_string_logical('True')
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self.assertEqual(res, True)
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# Scenario 2
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res = conf_pars.parse_string_logical('False')
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self.assertEqual(res, False)
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# Scenario 3
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with self.assertRaises(AssertionError):
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conf_pars.parse_string_logical('0')
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################################################################################
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#
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# test_parse_string_ion_list()
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#
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################################################################################
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def test_parse_string_ion_list(self):
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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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conf_pars = ConfigParameters('test1.cfg')
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# Scenario 1
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expected = np.array([4, 5, 6, 7])
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res = conf_pars.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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with self.assertRaises(NotImplementedError):
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conf_pars.parse_string_ion_list('Ni')
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# Scenario 3
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with self.assertRaises(AssertionError):
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conf_pars.parse_string_ion_list('0 1')
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# Scenario 4
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res = conf_pars.parse_string_ion_list('5..8')
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self.assertEqual(res, expected)
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# Scenario 5
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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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conf_pars.parse_string_ion_list('8..5')
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################################################################################
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#
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# test_parse_string_tmatrix()
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#
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################################################################################
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def test_parse_string_tmatrix(self):
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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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conf_pars = ConfigParameters('test1.cfg')
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# Scenario 1
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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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conf_pars.parse_string_tmatrix(par_str, real=True)
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# Scenario 2
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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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conf_pars.parse_string_tmatrix(par_str, real=False)
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# Scenario 3
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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 = conf_pars.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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################################################################################
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#
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# test_parse_parameter_set()
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#
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################################################################################
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def test_parse_parameter_set(self):
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"""
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Function:
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def parse_parameter_set(self, section, param_set, excpetion=False)
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Scenarios:
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- **if** config-file section [Shell 1] contains 'LSHELL = 2' **and**
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'lshell' and 'ions' are in `param_set` **return** a dictionary {'lshell': 2}
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- **if** config-file section [Shell 1] contains 'LSHELL = 2' **and**
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'lshell' and 'ions' are in `param_set` and
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exception=True **raise** Exception
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"""
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conf_pars = ConfigParameters('test1.cfg')
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param_set = conf_pars.sh_required # contains 'lshell' and 'ions'
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# Scenario 1
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res = conf_pars.parse_parameter_set('Shell 1', param_set)
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expected = {'lshell': 2}
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self.assertDictEqual(res, expected)
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# Scenario 2
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section = 'Shell 1'
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err_mess = "Required parameter" # .* in section [%s]"%(section)
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with self.assertRaisesRegexp(Exception, err_mess):
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conf_pars.parse_parameter_set(section, param_set, exception=True)
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################################################################################
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#
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# test_parse_shells()
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#
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################################################################################
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def test_parse_shells(self):
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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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conf_pars = ConfigParameters('test2.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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conf_pars = ConfigParameters('test3.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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conf_pars = ConfigParameters('test4.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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conf_pars = ConfigParameters('test5.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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################################################################################
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#
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# test_parse_groups()
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#
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################################################################################
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def test_parse_groups(self):
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"""
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Function:
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def parse_groups(self)
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Scenarios:
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- **if** a [Group] section does not contain all required parameters
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**raise** Exception
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- **if** a correct group section is defined **return** a list of dictionaries
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"""
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# Scenario 1
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conf_pars = ConfigParameters('test5.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_groups()
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# Scenario 2
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conf_pars = ConfigParameters('test7.cfg')
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conf_pars.parse_groups()
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res = conf_pars.groups
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expected = [{'index': 1, 'shells': [1, 2], 'emin': -7.6, 'emax': 3.0},
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{'index': 2, 'shells': [3], 'emin': -1.6, 'emax': 2.0}]
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self.assertListEqual(res, expected)
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################################################################################
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#
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# test_parse_input()
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#
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################################################################################
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def test_parse_input(self):
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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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"""
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# Scenario 1
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conf_pars = ConfigParameters('test6.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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conf_pars = ConfigParameters('test8.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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if __name__ == '__main__':
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suite = unittest.TestLoader().loadTestsFromTestCase(TestSpecialParsers)
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# unittest.TextTestRunner(verbosity=2, buffer=False).run(suite)
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unittest.TextTestRunner(verbosity=2, buffer=True).run(suite)
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