diff --git a/README.md b/README.md index 49a2289893f56bf67cd9b6e349be7d4bf60aeada..0d18cf9cef6d5e359371861c1f52cc03bdda48fe 100644 --- a/README.md +++ b/README.md @@ -63,6 +63,15 @@ folder *cp2k/test/unittests*. Here is an example of the call syntax: mpl.show() ``` +To install this standalone version, you need to clone the repositories +"python-common", "nomad-meta-info", and "parser-cp2k" into the same folder. +Then install the python-common according to the instructions found in the +README. After that, you can install this package by running: + +```sh +python setup.py develop --user +``` + # Tools and Methods This section describes some of the guidelines that are used in the development of this parser. diff --git a/parser/parser-cp2k/cp2kparser/parser.py b/parser/parser-cp2k/cp2kparser/parser.py index ba0c4d323395ac09aa0321ebb70c3880a8694b09..fc0f105d4683d7f5657eb5f5afe482d5260a5aba 100644 --- a/parser/parser-cp2k/cp2kparser/parser.py +++ b/parser/parser-cp2k/cp2kparser/parser.py @@ -15,8 +15,8 @@ class CP2KParser(ParserInterface): After the implementation has been setup, you can parse the files with parse(). """ - def __init__(self, main_file, metainfo_to_keep=None, backend=None, default_units=None, metainfo_units=None): - super(CP2KParser, self).__init__(main_file, metainfo_to_keep, backend, default_units, metainfo_units) + def __init__(self, main_file, metainfo_to_keep=None, backend=None, default_units=None, metainfo_units=None, debug=True, store=True): + super(CP2KParser, self).__init__(main_file, metainfo_to_keep, backend, default_units, metainfo_units, debug, store) def setup_version(self): """Setups the version by looking at the output file and the version diff --git a/parser/parser-cp2k/setup.py b/setup.py similarity index 93% rename from parser/parser-cp2k/setup.py rename to setup.py index 66d74e72c4f5af15689283967ab152c53cf37136..6c2804b3f84b3b7fb465798660f2cb38645a5aae 100644 --- a/parser/parser-cp2k/setup.py +++ b/setup.py @@ -11,7 +11,6 @@ def main(): setup( name="cp2kparser", version="0.1", - include_package_data=True, package_data={ 'cp2kparser.versions.cp2k262': ['input_data/cp2k_input_tree.pickle'], }, @@ -19,6 +18,7 @@ def main(): author="Lauri Himanen", author_email="lauri.himanen@aalto.fi", license="GPL3", + package_dir={'': 'parser/parser-cp2k'}, packages=find_packages(), install_requires=[ 'pint', @@ -26,7 +26,6 @@ def main(): 'mdtraj', 'ase' ], - zip_safe=False ) # Run main function by default