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.
51 lines
1.5 KiB
Python
51 lines
1.5 KiB
Python
r"""
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Tests of 'parse_groups()' 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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# TestParseGroups
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#
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################################################################################
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class TestParseGroups(arraytest.ArrayTestCase):
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"""
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Function:
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def parse_groups(self)
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Scenarios:
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- **if** a [Group] section does not contain all required parameters
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**raise** Exception
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- **if** a correct group section is defined **return** a list of dictionaries
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"""
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# Scenario 1
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def test_gr_required(self):
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conf_pars = ConfigParameters(_rpath + 'parse_groups_1.cfg')
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err_mess = "Required parameter"
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with self.assertRaisesRegex(Exception, err_mess):
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conf_pars.parse_groups()
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# Scenario 2
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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_groups()
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res = conf_pars.groups
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expected = [{'index': 1, 'shells': [1, 2], 'ewindow': (-7.6, 3.0),
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'normalize': True, 'normion': False,'complement': False},
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{'index': 2, 'shells': [3], 'ewindow': (-1.6, 2.0),
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'normalize': True, 'normion': False,'complement': False}]
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print(res)
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print(expected)
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self.assertListEqual(res, expected)
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