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Replaced R- and C-TRANSFORM with TRANSFORM option

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Also, some tests were modified accordingly.
This commit is contained in:
Oleg E. Peil 2015-11-30 20:24:34 +01:00
parent f0fae2b10a
commit 3620784798
4 changed files with 8 additions and 7 deletions
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3
python/converters/plovasp/inpconf.py
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@ -58,8 +58,7 @@ class ConfigParameters:
'lshell': ('lshell', int)} 'lshell': ('lshell', int)}
self.sh_optional = { self.sh_optional = {
'rtransform': ('tmatrix', lambda s: self.parse_string_tmatrix(s, real=True)), 'transform': ('tmatrix', lambda s: self.parse_string_tmatrix(s, real=True)),
'ctransform': ('tmatrix', lambda s: self.parse_string_tmatrix(s, real=False)),
'transfile': ('tmatrices', self.parse_file_tmatrix)} 'transfile': ('tmatrices', self.parse_file_tmatrix)}
self.gr_required = { self.gr_required = {

2
python/converters/plovasp/test/_inpconf/parse_shells_4.cfg
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@ -11,7 +11,7 @@ IONS = 5..8
LSHELL = 1 LSHELL = 1
IONS = 1..4 IONS = 1..4
RTRANSFORM = 0.0 1.0 0.0 TRANSFORM = 0.0 1.0 0.0
1.0 0.0 0.0 1.0 0.0 0.0
0.0 0.0 1.0 0.0 0.0 1.0

2
python/converters/plovasp/test/_inpconf/runtest.sh
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@ -1 +1 @@
PYTHONPATH=../..:../../../../c:$PYTHONPATH python $1 PYTHONPATH=../..:../../../../../c:$PYTHONPATH python $1

4
python/converters/plovasp/test/_inpconf/test_input.py
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@ -77,7 +77,9 @@ class TestParseInput(arraytest.ArrayTestCase):
res += conf_pars.groups.__repr__() res += conf_pars.groups.__repr__()
expected = r"""Shells: expected = r"""Shells:
[{'ion_list': array([4, 5, 6, 7]), 'user_index': 1, 'lshell': 2}, {'ion_list': array([0, 1, 2, 3]), 'user_index': 2, 'lshell': 1}, {'ion_list': array([0, 1, 2, 3]), 'user_index': 3, 'lshell': 3}] [{'ion_list': array([4, 5, 6, 7]), 'user_index': 1, 'lshell': 2}, {'tmatrix': array([[ 0., 1., 0.],
[ 1., 0., 0.],
[ 0., 0., 1.]]), 'ion_list': array([0, 1, 2, 3]), 'user_index': 2, 'lshell': 1}, {'ion_list': array([0, 1, 2, 3]), 'user_index': 3, 'lshell': 3}]
Groups: 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]}]""" [{'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]}]"""