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