OpenFF QCSubmit documentation

openff-qcsubmit

Installation

Installing using conda

The recommended way to install QCSubmit is via the conda package manger:

conda install -c conda-forge openff-qcsubmit

If you do not have Conda installed, see the OpenFF installation guide

Optional dependencies

If you have access to the OpenEye toolkits (namely oechem, oequacpac, oeomega and oedepict), we recommend installing these also as these can speed up various operations performed by this framework significantly:

conda install -c openeye openeye-toolkits

Installing from source

To install openff-qcsubmit from source, begin by cloning the repository from GitHub:

git clone https://github.com/openforcefield/openff-qcsubmit.git
cd openff-qcsubmit

Create a custom conda environment which contains the required dependencies and activate it:

conda env create --name openff-qcsubmit --file devtools/conda-envs/basic.yaml
conda activate openff-qcsubmit

Finally, install the openff-qcsubmit package into the current environment:

python setup.py develop