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Computational chemistry library in python

Project description

|Documentation Status|
|MIT license|

.. |Documentation Status| image:: https://readthedocs.org/projects/comp_chem_py/badge/?version=latest
:target: http://comp_chem_py.readthedocs.io/?badge=latest

.. |MIT license| image:: https://img.shields.io/badge/License-MIT-blue.svg
:target: LICENSE


Set up and installation
=======================

In order to use the library, first clone it::

git clone --recursive https://gitlab.com/pablobaudin/comp_chem_py.git

Then export the PATH in your ``~/.bashrc``::

COMP_CHEM_PATH=/path/to/comp_chem_py/root/dir
export PATH=${COMP_CHEM_PATH}/bin:$PATH
export PYTHONPATH=${COMP_CHEM_PATH}/external:$PYTHONPATH
export PYTHONPATH=${COMP_CHEM_PATH}/src:$PYTHONPATH


Documentation
=============

* Please take a look at the code `documentation <http://comp_chem_py.readthedocs.io/en/latest/>`_ for more details.


.. todo::
#. Keep improving documentation.
#. Remove old_comp_chem_py repository/group and all subrepositories or archive it.
#. Add tests. Maybe with doctest. They should also be included in the setup.py. See,
https://python-packaging.readthedocs.io/en/latest/testing.html
#. Consider making comp_chem_utils an external submodule.
#. Add section about requirements and dependencies on documentation.
#. Add the ebsel package into setup.py using the git repo as,
dependency_links=['http://github.com/user/repo/tarball/master#egg=package-1.0']

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1.0

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