Installation

The latest version can always be installed from github using

pip install git+https://github.com/kjappelbaum/structure_comp.git

All requirements are automatically installed by pip. If you want to install the development extras, use

pip install git+https://github.com/kjappelbaum/structure_comp.git#egg=project[testing, docs, pre-commit]

Known issues

For the addition of missing hydrogens and the geometry relaxation (both in the Cleaner class) we rely on openbabel. We made the openbabel python package (pybel) an optional requirement in the setup.py which you can install with

pip install git+https://github.com/kjappelbaum/structure_comp.git#egg=project[openbabel]

Note, that it still requires that you already have openbabel installed on you machine. We found it most convenient to use the anaconda package manager to do so. For this reason, we also provide an environment.yml file that easily allows to create a conda environment with all dependencies using

conda env create --name <envname> -f=environment.yml