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 :ref:`contact` me if you have any question or comment.
.. toctree:: :maxdepth: 2 :caption: Contents: developer_guide comp_chem_utils cpmd_scripts PDOS
If you use this library in a program or publication, please add the following reference:
- comp_chem_py, a python library for computational chemistry, Pablo Baudin, (Version vX.Y), (2019). http://doi.org/10.5281/zenodo.2580170
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.
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
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.
Please take a look at the code documentation for more details.
.. todo:: #. 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. #. test ./setup.py script with pip. #. Find out how to deal with the dependency on MySQLdb package. #. 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']
- Pablo Baudin
- Scientific collatoborator at LCBC EPFL.
- [email protected]