Commit 0416bcb5 authored by speckhard's avatar speckhard
Browse files

Integrated nwchem parser.

parent d5f5ad18
Pipeline #41184 failed with stages
in 14 minutes and 47 seconds
......@@ -16,8 +16,8 @@
This module allows to configure and install all necessary legecy nomad GIT repositories
to process (parser, normalizer, etc.) uploaded calculations.
Parsers are developed as independed, individual python programs in their own GIT repositories.
They are build on a common modules called *python-common*, also in a separate GIT.
Parsers are developed as independent, individual python programs in their own GIT repositories.
They are built on a common modules called *python-common*, also in a separate GIT.
All parsers depend on the *meta-info*, which is also maintained in its own GIT.
Preparing dependencies
......@@ -209,6 +209,10 @@ dependencies = [
name='parsers/crystal',
git_url='https://gitlab.mpcdf.mpg.de/nomad-lab/parser-crystal',
git_branch='nomad-fair'),
PythonGit(
name='parsers/nwchem',
git_url='https://gitlab.mpcdf.mpg.de/nomad-lab/parser-nwchem',
git_branch='master'),
]
......
......@@ -110,6 +110,16 @@ parsers = [
main_file_re=r'^.*\.out$', # This looks for files with .out
main_contents_re=(r' \*\s+CRYSTAL(\d+)\s+\*')
),
LegacyParser(
python_git=dependencies['parsers/nwchem'],
parser_class_name='nwchemparser.NWChemParser',
main_file_re=r'^.*\.out$', # This looks for files with .out
main_contents_re=(
r'\s+Northwest Computational Chemistry Package'
r' \(NWChem\) (\d+\.\d+(?:\.\d+)?)'
)
)
]
""" Instanciation and constructor based config of all parsers. """
......
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......@@ -32,7 +32,8 @@ parser_examples = [
('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/crystal', 'tests/data/parsers/crystal/mgo.out')
('parsers/crystal', 'tests/data/parsers/crystal/mgo.out'),
('parsers/nwchem', 'tests/data/parsers/nwchem/output.out')
]
......
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