mirror of
https://github.com/triqs/dft_tools
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db16a8438d
The names of the test suites have been prefixed with an underscore to avoid name conflicts with corresponding modules. Also an attempt to make a scan of all tests has been made by creating a 'test_all.py' script that is supposed to discover all test cases and run them. Unfortunately, this does not work as expected because many tests use input files assumed to be found in the current directory, which is not true if the tests are run from a different (parent) directory. This can be fixed by either forcing the change of directory (but it seems that 'unittest' does not have this functionality) or prepending input file names with the current module directory.
74 lines
2.2 KiB
Python
74 lines
2.2 KiB
Python
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import numpy as np
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import vaspio
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from inpconf import ConfigParameters
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from plotools import select_bands
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import mytest
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################################################################################
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#
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# TestSelectBands
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#
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################################################################################
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class TestSelectBands(mytest.MyTestCase):
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"""
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Function:
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def select_bands(eigvals, emin, emax)
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Scenarios:
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- compare output for a correct input
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- **if** emin > max(eigvals) **raise** Exception
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- **if** emax > min(eigvals) **raise** Exception
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"""
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# Scenario 1
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def test_example(self):
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conf_file = 'example.cfg'
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pars = ConfigParameters(conf_file)
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pars.parse_input()
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vasp_data = vaspio.VaspData('./')
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efermi = vasp_data.doscar.efermi
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eigvals = vasp_data.eigenval.eigs - efermi
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emin = pars.groups[0]['emin']
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emax = pars.groups[0]['emax']
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ib_win, nb_min, nb_max = select_bands(eigvals, emin, emax)
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nb_min_exp = 3
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nb_max_exp = 8
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ib_win_exp = np.array([[[3, 8]], [[3, 8]], [[3, 7]], [[3, 7]]])
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self.assertEqual(nb_min, nb_min_exp)
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self.assertEqual(nb_max, nb_max_exp)
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self.assertEqual(ib_win, ib_win_exp)
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# Scenario 2
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def test_emin_too_large(self):
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conf_file = 'example.cfg'
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pars = ConfigParameters(conf_file)
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pars.parse_input()
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vasp_data = vaspio.VaspData('./')
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efermi = vasp_data.doscar.efermi
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eigvals = vasp_data.eigenval.eigs - efermi
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emin = 20.0
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emax = 25.0
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with self.assertRaisesRegexp(Exception, "Energy window does not overlap"):
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ib_win, nb_min, nb_max = select_bands(eigvals, emin, emax)
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# Scenario 3
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def test_emax_too_small(self):
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conf_file = 'example.cfg'
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pars = ConfigParameters(conf_file)
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pars.parse_input()
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vasp_data = vaspio.VaspData('./')
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efermi = vasp_data.doscar.efermi
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eigvals = vasp_data.eigenval.eigs - efermi
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emin = -50.0
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emax = -55.0
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with self.assertRaisesRegexp(Exception, "Energy window does not overlap"):
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ib_win, nb_min, nb_max = select_bands(eigvals, emin, emax)
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