mirror of
https://github.com/triqs/dft_tools
synced 2024-11-18 12:03:50 +01:00
118 lines
4.1 KiB
Python
118 lines
4.1 KiB
Python
r"""
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Tests of 'parse_input()' 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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# TestParseInput
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#
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################################################################################
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class TestParseInput(arraytest.ArrayTestCase):
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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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- **if** all sections are parsed error-free check that the output
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is correct
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- correct example with a single shell and no explicit groups
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"""
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# Scenario 1
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def test_no_group(self):
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conf_pars = ConfigParameters(_rpath + 'input_test_1.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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def test_gr_required(self):
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conf_pars = ConfigParameters(_rpath + 'input_test_2.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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# Scenario 3
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def test_no_shell(self):
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conf_pars = ConfigParameters(_rpath + 'input_test_3.cfg')
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err_mess = "Shell 3 referenced in"
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with self.assertRaisesRegexp(Exception, err_mess):
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conf_pars.parse_input()
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# Scenario 4
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def test_shell_outside_groups(self):
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conf_pars = ConfigParameters(_rpath + 'input_test_4.cfg')
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err_mess = "Some shells are not inside"
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with self.assertRaisesRegexp(AssertionError, err_mess):
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conf_pars.parse_input()
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# Scenario 5
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def test_example(self):
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conf_pars = ConfigParameters(_rpath + 'example.cfg')
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conf_pars.parse_input()
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# with open('parse_input.output.test', 'wt') as f:
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# f.write("Shells:\n")
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# f.write(conf_pars.shells.__repr__() + '\n\n')
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# f.write("Groups:\n")
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# f.write(conf_pars.groups.__repr__() + '\n')
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res = "Shells:\n"
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res += conf_pars.shells.__repr__() + '\n\n'
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res += "Groups:\n"
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res += conf_pars.groups.__repr__()
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res = res.replace(" ","") # Remove spaces for comparison
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expected = r"""Shells:
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[{'ions':{'nion':4,'ion_list':[[4],[5],[6],[7]]},'user_index':1,'lshell':2},{'tmatrix':array([[0.,1.,0.],
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[1.,0.,0.],
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[0.,0.,1.]]),'ions':{'nion':4,'ion_list':[[0],[1],[2],[3]]},'user_index':2,'lshell':1},{'ions':{'nion':4,'ion_list':[[0],[1],[2],[3]]},'user_index':3,'lshell':3}]
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Groups:
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[{'normalize':True,'index':1,'ewindow':(-7.6,3.0),'normion':True,'shells':[0,1]},{'normalize':True,'index':2,'ewindow':(-1.6,2.0),'normion':True,'shells':[2]}]"""
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self.assertEqual(res, expected)
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# Scenario 6
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def test_example_no_groups(self):
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conf_pars = ConfigParameters(_rpath + 'example_nogroup.cfg')
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conf_pars.parse_input()
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# with open('parse_input.output.test', 'wt') as f:
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# f.write("Shells:\n")
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# f.write(conf_pars.shells.__repr__() + '\n\n')
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# f.write("Groups:\n")
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# f.write(conf_pars.groups.__repr__() + '\n')
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res = "Shells:\n"
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res += conf_pars.shells.__repr__() + '\n\n'
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res += "Groups:\n"
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res += conf_pars.groups.__repr__()
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res = res.replace(" ","") # Remove spaces for comparison
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expected = r"""Shells:
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[{'ions':{'nion':4,'ion_list':[[4],[5],[6],[7]]},'user_index':1,'lshell':2}]
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Groups:
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[{'normalize':True,'index':'1','ewindow':(-7.6,3.0),'shells':[0],'normion':True}]"""
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self.assertEqual(res, expected)
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if __name__ == '__main__':
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import unittest
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unittest.main(verbosity=2, buffer=False)
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