Installing quanformer¶
Anaconda¶
Install Miniconda (or Anaconda) with Python 3.6 (version 3.7 is not yet tested).
Create a conda environment for quanformer:
conda create --name quanformer python=3.6 matplotlib scipy conda activate quanformer
Obtain OpenEye, Psi4, and Psi4 dependencies:
conda install -c openeye openeye-toolkits conda install -c psi4 psi4 dftd3 gcp [gpu_dfcc]
Check installations.
Psi4:
psi4 --test
OpenEye (in interactive Python session):
import openeye.oechem as oechem mol = oechem.OEMol()