mirror of
https://github.com/triqs/dft_tools
synced 2024-10-19 22:41:39 +02:00
23723bc580
In coordination with M. Aichorn and O. Peil we decided to change the default of the normion to False. This is closed to the behavior of the other converters w90, elk, and wien2k, which will always orthonormalize all projectors in a unit cell together (normion=False) and not per ion site (normion=True). Changed tests accordingly.
118 lines
4.3 KiB
Python
118 lines
4.3 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.assertRaisesRegex(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.assertRaisesRegex(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.assertRaisesRegex(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.assertRaisesRegex(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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[{'user_index':1,'ions':{'ion_list':[[4],[5],[6],[7]],'nion':4},'lshell':2,'ion_sort':None,'corr':True},{'user_index':2,'ions':{'ion_list':[[0],[1],[2],[3]],'nion':4},'lshell':1,'tmatrix':array([[0.,1.,0.],
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[1.,0.,0.],
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[0.,0.,1.]]),'ion_sort':None,'corr':True},{'user_index':3,'ions':{'ion_list':[[0],[1],[2],[3]],'nion':4},'lshell':3,'ion_sort':None,'corr':True}]
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Groups:
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[{'index':1,'shells':[0,1],'ewindow':(-7.6,3.0),'normalize':True,'normion':False,'complement':False},{'index':2,'shells':[2],'ewindow':(-1.6,2.0),'normalize':True,'normion':False,'complement':False}]"""
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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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[{'user_index':1,'ions':{'ion_list':[[4],[5],[6],[7]],'nion':4},'lshell':2,'ion_sort':None,'corr':True}]
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Groups:
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[{'index':'1','ewindow':(-7.6,3.0),'normalize':True,'normion':False,'complement':False,'shells':[0]}]"""
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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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