Commit 4557cc82 authored by speckhard's avatar speckhard
Browse files

Added bigdft parser to nomad-fair.

parent 3c550213
Pipeline #41669 failed with stages
in 14 minutes and 21 seconds
......@@ -217,6 +217,10 @@ dependencies = [
name='parsers/nwchem',
git_url='https://gitlab.mpcdf.mpg.de/nomad-lab/parser-nwchem',
git_branch='nomad-fair'),
PythonGit(
name='parsers/bigdft',
git_url='https://gitlab.mpcdf.mpg.de/nomad-lab/parser-big-dft',
git_branch='nomad-fair'),
]
......
......@@ -102,30 +102,79 @@ parsers = [
r' \*\*\*\*\* \*\* \*\*\* \*\*\* \*\* PROGRAM STARTED ON\s*.*\n'
r' \*\* \*\*\*\* \*\*\*\*\*\* PROGRAM STARTED BY .*\n'
r' \*\*\*\*\* \*\* \*\* \*\* \*\* PROGRAM PROCESS ID .*\n'
r' \*\*\*\* \*\* \*\*\*\*\*\*\* \*\* PROGRAM STARTED IN .*\n')
r' \*\*\*\* \*\* \*\*\*\*\*\*\* \*\* PROGRAM STARTED IN .*\n'
)
),
LegacyParser(
python_git=dependencies['parsers/crystal'],
parser_class_name='crystalparser.CrystalParser',
main_file_re=r'^.*\.out$', # This looks for files with .out
main_contents_re=(r' \*\s+CRYSTAL(\d+)\s+\*')
main_contents_re=(
r'\s*[\*]{22,}' # Looks for '*' 22 times or more in a row.
r'\s*\*\s{20,}\*' # Looks for a '*' sandwhiched by whitespace.
r'\s*\*\s{10,}CRYSTAL(?P<majorVersion>[\d]+)\s{10,}\*'
r'\s*\*\s{10,}public \: (?P<minorVersion>[\d\.]+) \- .*\*'
)
),
LegacyParser(
python_git=dependencies['parsers/cpmd'],
parser_class_name='cpmdparser.CPMDParser',
main_file_re=r'^.*\.out$', # This looks for files with .out
main_contents_re=(r'\s+VERSION ([\d\.]+)')
main_contents_re=(
r'\s* \*\*\*\*\*\* \*\*\*\*\*\* \*\*\*\* \*\*\*\* \*\*\*\*\*\*\s*'
r'\s* \*\*\*\*\*\*\* \*\*\*\*\*\*\* \*\*\*\*\*\*\*\*\*\* \*\*\*\*\*\*\*\s*'
r'\s* \*\*\* \*\* \*\*\* \*\* \*\*\*\* \*\* \*\* \*\*\*\s*'
r'\s* \*\* \*\* \*\*\* \*\* \*\* \*\* \*\* \*\*\s*'
r'\s* \*\* \*\*\*\*\*\*\* \*\* \*\* \*\* \*\*\s*'
r'\s* \*\*\* \*\*\*\*\*\* \*\* \*\* \*\* \*\*\*\s*'
r'\s* \*\*\*\*\*\*\* \*\* \*\* \*\* \*\*\*\*\*\*\*\s*'
r'\s* \*\*\*\*\*\* \*\* \*\* \*\* \*\*\*\*\*\*\s*'
)
),
LegacyParser(
python_git=dependencies['parsers/nwchem'],
parser_class_name='nwchemparser.NWChemParser',
main_file_re=r'^.*\.out$', # This looks for files with .out
main_contents_re=(
r'\s+Northwest Computational Chemistry Package'
r' \(NWChem\) (\d+\.\d+(?:\.\d+)?)'
r' Northwest Computational Chemistry Package \(NWChem\) \d+\.\d+'
r' ------------------------------------------------------'
r' Environmental Molecular Sciences Laboratory'
r' Pacific Northwest National Laboratory'
r' Richland, WA 99352'
)
),
LegacyParser(
python_git=dependencies['parsers/bigdft'],
parser_class_name='bigdftparser.BigDFTParser',
main_file_re=r'^.*\.out$', # This looks for files with .out
main_contents_re=(
r'__________________________________ A fast and precise DFT wavelet code\s*'
r'\| \| \| \| \| \|\s*'
r'\| \| \| \| \| \| BBBB i gggggg\s*'
r'\|_____\|_____\|_____\|_____\|_____\| B B g\s*'
r'\| \| : \| : \| \| \| B B i g\s*'
r'\| \|-0\+--\|-0\+--\| \| \| B B i g g\s*'
r'\|_____\|__:__\|__:__\|_____\|_____\|___ BBBBB i g g\s*'
r'\| : \| \| \| : \| \| B B i g g\s*'
r'\|--\+0-\| \| \|-0\+--\| \| B B iiii g g\s*'
r'\|__:__\|_____\|_____\|__:__\|_____\| B B i g g\s*'
r'\| \| : \| : \| \| \| B BBBB i g g\s*'
r'\| \|-0\+--\|-0\+--\| \| \| B iiiii gggggg\s*'
r'\|_____\|__:__\|__:__\|_____\|_____\|__BBBBB\s*'
r'\| \| \| \| : \| \| TTTTTTTTT\s*'
r'\| \| \| \|--\+0-\| \| DDDDDD FFFFF T\s*'
r'\|_____\|_____\|_____\|__:__\|_____\| D D F TTTT T\s*'
r'\| \| \| \| : \| \|D D F T T\s*'
r'\| \| \| \|--\+0-\| \|D D FFFF T T\s*'
r'\|_____\|_____\|_____\|__:__\|_____\|D___ D F T T\s*'
r'\| \| \| : \| \| \|D D F TTTTT\s*'
r'\| \| \|--\+0-\| \| \| D D F T T\s*'
r'\|_____\|_____\|__:__\|_____\|_____\| D F T T\s*'
r'\| \| \| \| \| \| D T T\s*'
r'\| \| \| \| \| \| DDDDDD F TTTT\s*'
r'\|_____\|_____\|_____\|_____\|_____\|______ www\.bigdft\.org'
)
)
]
""" Instanciation and constructor based config of all parsers. """
......
......@@ -34,7 +34,8 @@ parser_examples = [
('parsers/cp2k', 'tests/data/parsers/cp2k/si_bulk8.out'),
('parsers/crystal', 'tests/data/parsers/crystal/mgo.out'),
('parsers/cpmd', 'tests/data/parsers/cpmd/output.out'),
('parsers/nwchem', 'tests/data/parsers/nwchem/output.out')
('parsers/nwchem', 'tests/data/parsers/nwchem/output.out'),
('parsers/bigdft', 'tests/data/parsers/bigdft/output.out')
]
......
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