r""" Tests of 'parse_input()' defined in ConfigParameters class """ import os import rpath _rpath = os.path.dirname(rpath.__file__) + '/' import arraytest import numpy as np from triqs_dft_tools.converters.plovasp.inpconf import ConfigParameters ################################################################################ # # TestParseInput # ################################################################################ class TestParseInput(arraytest.ArrayTestCase): """ Function: def parse_input(self) Scenarios: - **if** no [Group] section exists and more than one [Shell] section is given **raise** AssertionError - **if** no [Group] section exists but the single [Shell] section does not contain required group information **raise** KeyError - **if** a shell referenced in a group does not exist **raise** Exception - **if** not all defined shells are referenced in the groups **raise** Exception - **if** all sections are parsed error-free check that the output is correct - correct example with a single shell and no explicit groups """ # Scenario 1 def test_no_group(self): conf_pars = ConfigParameters(_rpath + 'input_test_1.cfg') err_mess = "At least one group" with self.assertRaisesRegexp(AssertionError, err_mess): conf_pars.parse_input() # Scenario 2 def test_gr_required(self): conf_pars = ConfigParameters(_rpath + 'input_test_2.cfg') err_mess = "One \[Shell\] section is" with self.assertRaisesRegexp(KeyError, err_mess): conf_pars.parse_input() # Scenario 3 def test_no_shell(self): conf_pars = ConfigParameters(_rpath + 'input_test_3.cfg') err_mess = "Shell 3 referenced in" with self.assertRaisesRegexp(Exception, err_mess): conf_pars.parse_input() # Scenario 4 def test_shell_outside_groups(self): conf_pars = ConfigParameters(_rpath + 'input_test_4.cfg') err_mess = "Some shells are not inside" with self.assertRaisesRegexp(AssertionError, err_mess): conf_pars.parse_input() # Scenario 5 def test_example(self): conf_pars = ConfigParameters(_rpath + 'example.cfg') conf_pars.parse_input() # with open('parse_input.output.test', 'wt') as f: # f.write("Shells:\n") # f.write(conf_pars.shells.__repr__() + '\n\n') # f.write("Groups:\n") # f.write(conf_pars.groups.__repr__() + '\n') res = "Shells:\n" res += conf_pars.shells.__repr__() + '\n\n' res += "Groups:\n" res += conf_pars.groups.__repr__() res = res.replace(" ","") # Remove spaces for comparison expected = r"""Shells: [{'ions':{'nion':4,'ion_list':[[4],[5],[6],[7]]},'user_index':1,'lshell':2},{'tmatrix':array([[0.,1.,0.], [1.,0.,0.], [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}] Groups: [{'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]}]""" self.assertEqual(res, expected) # Scenario 6 def test_example_no_groups(self): conf_pars = ConfigParameters(_rpath + 'example_nogroup.cfg') conf_pars.parse_input() # with open('parse_input.output.test', 'wt') as f: # f.write("Shells:\n") # f.write(conf_pars.shells.__repr__() + '\n\n') # f.write("Groups:\n") # f.write(conf_pars.groups.__repr__() + '\n') res = "Shells:\n" res += conf_pars.shells.__repr__() + '\n\n' res += "Groups:\n" res += conf_pars.groups.__repr__() res = res.replace(" ","") # Remove spaces for comparison expected = r"""Shells: [{'ions':{'nion':4,'ion_list':[[4],[5],[6],[7]]},'user_index':1,'lshell':2}] Groups: [{'normalize':True,'index':'1','ewindow':(-7.6,3.0),'shells':[0],'normion':True}]""" self.assertEqual(res, expected) if __name__ == '__main__': import unittest unittest.main(verbosity=2, buffer=False)