mirror of
https://github.com/triqs/dft_tools
synced 2024-12-23 21:03:45 +01:00
118 lines
4.2 KiB
Python
118 lines
4.2 KiB
Python
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,'corr':True},{'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,'corr':True},{'ions':{'nion':4,'ion_list':[[0],[1],[2],[3]]},'user_index':3,'lshell':3,'corr':True}]
|
|
|
|
Groups:
|
|
[{'normalize':True,'index':1,'ewindow':(-7.6,3.0),'shells':[0,1],'complement':False,'normion':True},{'normalize':True,'index':2,'ewindow':(-1.6,2.0),'shells':[2],'complement':False,'normion':True}]"""
|
|
|
|
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,'corr':True}]
|
|
|
|
Groups:
|
|
[{'normalize':True,'index':'1','ewindow':(-7.6,3.0),'normion':True,'complement':False,'shells':[0]}]"""
|
|
|
|
self.assertEqual(res, expected)
|
|
|
|
|
|
if __name__ == '__main__':
|
|
import unittest
|
|
unittest.main(verbosity=2, buffer=False)
|
|
|