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nomad-lab
nomad-FAIR
Commits
241b8cc4
Commit
241b8cc4
authored
Dec 18, 2018
by
speckhard
Browse files
Updated to use crystal parser with new infrastructure tools.
parent
0a6807f6
Changes
5
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nomad/dependencies.py
View file @
241b8cc4
...
...
@@ -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'
),
]
...
...
nomad/parsing/__init__.py
View file @
241b8cc4
...
...
@@ -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. """
...
...
tests/data/parsers/crystal/mgo.d12
0 → 100644
View file @
241b8cc4
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
tests/data/parsers/crystal/mgo.out
0 → 100644
View file @
241b8cc4
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tests/test_parsing.py
View file @
241b8cc4
...
...
@@ -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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