Initial commit.

.gitignore

.gitlab-ci.yml

parser/parser-nwchem/nwchemparser/__init__.py

parser/parser-nwchem/nwchemparser/generic/__init__.py

parser/parser-nwchem/nwchemparser/parser.py

parser/parser-nwchem/nwchemparser/scalainterface.py

parser/parser-nwchem/nwchemparser/setup_paths.py

parser/parser-nwchem/nwchemparser/tools/__init__.py

parser/parser-nwchem/nwchemparser/versions/__init__.py

.../parser-nwchem/nwchemparser/versions/nwchem66/__init__.py

...arser-nwchem/nwchemparser/versions/nwchem66/mainparser.py

setup.py

src/main/scala/eu/nomad_lab/parsers/NWChemParser.scala

src/test/scala/eu/nomad_lab/parsers/CpmdParserSpec.scala

test/examples/geo_opt/input.b

test/examples/geo_opt/input.b^-1

test/examples/geo_opt/input.c

test/examples/geo_opt/input.db

test/examples/geo_opt/input.drv.hess

test/examples/geo_opt/input.gridpts.0