mirror of https://github.com/triqs/dft_tools
297 lines
8.9 KiB
Python
297 lines
8.9 KiB
Python
r"""
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Tests of special parseres defined in ConfigParameters class
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"""
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import os
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import rpath
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_rpath = os.path.dirname(rpath.__file__) + '/'
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import arraytest
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import numpy as np
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from triqs_dft_tools.converters.plovasp.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(_rpath + '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(_rpath + '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(_rpath + '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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################################################################################
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#
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# TestParseEnergyWindow
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#
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################################################################################
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class TestParseEnergyWindow(arraytest.ArrayTestCase):
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"""
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Function:
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def parse_energy_window(self, par_str)
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Scenarios:
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- **if** par_str == '-1.5 3.0' **return** (-1.5, 3.0)
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- **if** par_str == '3.0 -1.5' **raise** AssertionError
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- **if** par_str == '1.0' **raise** AssertionError
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- **if** par_str == 'aaa' **raise** ValueError
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- **if** par_str == '1.5 3.0 2.0' **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(_rpath + 'test1.cfg')
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# Scenario 1
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def test_correct_range(self):
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expected = (-1.5, 3.0)
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res = self.cpars.parse_energy_window('-1.5 3.0')
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self.assertEqual(res, expected)
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# Scenario 2
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def test_wrong_range(self):
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err_mess = "The first float in EWINDOW"
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with self.assertRaisesRegexp(AssertionError, err_mess):
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self.cpars.parse_energy_window('3.0 -1.5')
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# Scenario 3
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def test_one_float(self):
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err_mess = "EWINDOW must be specified"
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with self.assertRaisesRegexp(AssertionError, err_mess):
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self.cpars.parse_energy_window('1.0')
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# Scenario 4
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def test_wrong_string(self):
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with self.assertRaises(ValueError):
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self.cpars.parse_energy_window('aaa')
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# Scenario 5
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def test_three_floats(self):
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err_mess = "EWINDOW must be specified"
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with self.assertRaisesRegexp(AssertionError, err_mess):
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self.cpars.parse_energy_window('1.5 3.0 2.0')
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################################################################################
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#
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# TestParseFileTmatrix
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#
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################################################################################
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class TestParseFileTmatrix(arraytest.ArrayTestCase):
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"""
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Function:
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def parse_file_tmatrix(self, par_str)
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Scenarios:
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- **if** file is correct **return** array()
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- **if** file is incorrect **raise** (-1.5, 3.0)
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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(_rpath + 'test1.cfg')
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# Scenario 1
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def test_correct_file(self):
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expected = np.array(
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[[ -2.52000000e-04, -0.00000000e+00, -4.27145000e-02, 3.00000000e-07, -9.99087300e-01],
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[ -4.13570000e-03, -2.00000000e-07, -9.99078700e-01, -1.00000000e-07, 4.27152000e-02],
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[ -3.80200000e-04, 0.00000000e+00, 6.04452000e-02, -1.00000000e-07, -9.98171400e-01],
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[ -5.14500000e-04, -0.00000000e+00, -9.98171400e-01, 0.00000000e+00, -6.04450000e-02]])
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res = self.cpars.parse_file_tmatrix(_rpath + 'tmatrix_file.dat')
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self.assertEqual(res, expected)
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# Scenario 2
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def test_wrong_file(self):
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with self.assertRaises(ValueError):
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self.cpars.parse_file_tmatrix(_rpath + 'test1.cfg')
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################################################################################
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#
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# TestParseStringDosmesh
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#
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################################################################################
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class TestParseStringDosmesh(arraytest.ArrayTestCase):
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"""
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Function:
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def parse_string_dosmesh(self, par_str)
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Scenarios:
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- **if** par_str == '-8.0 4.0 101' **return** dictionary
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- **if** par_str == '101' **return** dictionary
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- **if** par_str == '-8.0 101' **raise** ValueError
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- **if** par_str == '8.0' **raise** ValueError
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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(_rpath + 'test1.cfg')
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# Scenario 1
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def test_range_npoints(self):
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expected = {'n_points': 101, 'emin': -8.0, 'emax': 4.0}
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res = self.cpars.parse_string_dosmesh('-8.0 4.0 101')
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self.assertEqual(res, expected)
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# Scenario 2
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def test_only_npoints(self):
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expected_npoints = 101
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res = self.cpars.parse_string_dosmesh('101')
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self.assertTrue(np.isnan(res['emin']))
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self.assertTrue(np.isnan(res['emax']))
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self.assertEqual(res['n_points'], expected_npoints)
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# Scenario 3
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def test_two_numbers(self):
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err_mess = "DOSMESH must be either"
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with self.assertRaisesRegexp(ValueError, err_mess):
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self.cpars.parse_string_dosmesh('-8.0 101')
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# Scenario 4
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def test_wrong_input(self):
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with self.assertRaises(ValueError):
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self.cpars.parse_string_dosmesh('8.0')
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