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Python library for adaptive QM/MM methods
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setup.py

README.md

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A Python library for adaptive QM/MM methods
Documentation can be found here

Set up steps:

  • 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
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