Documentation Status MIT license DOI

comp_chem_py: python library for computational chemistry

The comp_chem_py package is a collections of python modules and scripts that can be usefull in computational chemistry. The package evolves with my needs in the field. Feel free to re-use and modify as you wish and Contact me if you have any question or comment.

Contents:

Citation

If you use this library in a program or publication, please add the following reference:

Set up and installation

Dependencies

The comp_chem_py library depends on the following modules:

When installing the comp_chem_py library with pip those modules will be installed along if needed.

Using git and Linux/UNIX

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

Using pip

pip is the standard Python package manager. To install comp_chem_py with pip:

pip install comp_chem_py

This will install the comp_chem_py package with all available dependencies as regular pip controlled packages.

Documentation

Please take a look at the code documentation for more details.

Todo

  1. Add tests. Maybe with doctest. They should also be included in the setup.py. See,
    https://python-packaging.readthedocs.io/en/latest/testing.html
  2. Consider making comp_chem_utils an external submodule.
  3. test ./setup.py script with pip.
  4. Find out how to deal with the dependency on MySQLdb package.
  5. 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’]

Contact

Indices and tables