Commit 241b8cc4 authored by speckhard's avatar speckhard
Browse files

Updated to use crystal parser with new infrastructure tools.

parent 0a6807f6
......@@ -204,7 +204,11 @@ dependencies = [
PythonGit(
name='parsers/cp2k',
git_url='https://gitlab.mpcdf.mpg.de/nomad-lab/parser-cp2k',
git_branch='nomad-fair')
git_branch='nomad-fair'),
PythonGit(
name='parsers/crystal',
git_url='https://gitlab.mpcdf.mpg.de/nomad-lab/parser-crystal',
git_branch='master'),
]
......
......@@ -104,6 +104,12 @@ parsers = [
r' \*\*\*\*\* \*\* \*\* \*\* \*\* PROGRAM PROCESS ID .*\n'
r' \*\*\*\* \*\* \*\*\*\*\*\*\* \*\* PROGRAM STARTED IN .*\n')
),
LegacyParser(
python_git=dependencies['parsers/crystal'],
parser_class_name='crystalparser.CrystalParser',
main_file_re=r'^.*\.out$', # This looks for files with .out
main_contents_re=(r' \*\s+CRYSTAL(\d+)\s+\*')
),
]
""" Instanciation and constructor based config of all parsers. """
......
TEST11 - MGO BULK
CRYSTAL
0 0 0
225
4.21
2
12 0. 0. 0.
8 0.5 0.5 0.5
END
12 3
0 0 8 2. 1.
68371.875 0.0002226
9699.34009 0.0018982
2041.176786 0.0110451
529.862906 0.0500627
159.186000 0.169123
54.6848 0.367031
21.2357 0.400410
8.74604 0.14987
0 1 6 8. 1.
156.795 -0.00624 0.00772
31.0339 -0.07882 0.06427
9.6453 -0.07992 0.2104
3.7109 0.29063 0.34314
1.61164 0.57164 0.3735
0.64294 0.30664 0.23286
0 1 1 0. 1.
0.4 1. 1.
8 3
0 0 8 2. 1.
4000. 0.00144
1355.58 0.00764
248.545 0.05370
69.5339 0.16818
23.8868 0.36039
9.27593 0.38612
3.82034 0.14712
1.23514 0.07105
0 1 5 8. 1.
52.1878 -0.00873 0.00922
10.3293 -0.08979 0.07068
3.21034 -0.04079 0.20433
1.23514 0.37666 0.34958
0.536420 0.42248 0.27774
0 1 1 0. 1.
0.210000 1. 1.
99 0
END
SHRINK
8 8
FMIXING
30
PPAN
END
This diff is collapsed.
......@@ -31,7 +31,8 @@ parser_examples = [
('parsers/exciting', 'tests/data/parsers/exciting/GW/INFO.OUT'),
('parsers/vasp', 'tests/data/parsers/vasp.xml'),
('parsers/fhi-aims', 'tests/data/parsers/aims.out'),
('parsers/cp2k', 'tests/data/parsers/cp2k/si_bulk8.out')
('parsers/cp2k', 'tests/data/parsers/cp2k/si_bulk8.out'),
('parsers/crystal', 'tests/data/parsers/crystal/mgo.out')
]
......
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