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 OpenEye, Psi4, and Psi4 dependencies:

    conda install -c openeye openeye-toolkits
    conda install -c psi4 psi4 dftd3 gcp [gpu_dfcc]
    
  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 .