A Python library for adaptive QM/MM methods
Documentation can be found here
- Download miniconda installer
- Go to folder where this is downloaded and run:
bash Miniconda3-latest-OSX-x86_64.sh -b -p $HOME/miniconda - To set conda path to miniconda:
echo PATH="\$HOME/miniconda/bin:\$PATH" >> ~/.bash_profile - Create environment in miniconda:
conda create -n janus python=3.6 psi4 psi4-rt numpy openmm -c psi4 -c omnia - To activate the environment:
source activate janus - To install locally:
pip install -e . - For reading external datafiles with pytest within the janus environment:
pip install pytest-datafiles - Adding mendeleev package:
pip install mendeleev - To add MDtraj:
conda install -c conda-forge mdtraj - To add sphinx :
pip install Sphinx - To add napoleon extension to sphinx
pip install sphinxcontrib-napoleon