install.rst

Installing quanformer ====================

Anaconda

1. Install Miniconda (or Anaconda) with Python 3.6 (version 3.7 is not yet tested).

2. Create a conda environment for quanformer:

   conda create --name quanformer python=3.6 matplotlib scipy
   conda activate quanformer

3. Obtain dependencies for Psi4 (including DFTD3 and gCP) and OpenEye:

   conda install -c psi4 psi4 dftd3 gcp
   conda install -c openeye openeye-toolkits

4. Check installations.

   1. Psi4:

      psi4 --test

   2. OpenEye (in interactive Python session):

      import openeye.oechem as oechem
      mol = oechem.OEMol()

Quanformer

Install quanformer from source by the following:

1. Clone the repository from Github:

   git clone https://github.com/MobleyLab/quanformer
   cd quanformer

2. Install:

   python setup.py install

   or use pip for a local install (editable installation):

   pip install -e .