Installing QCEngine

You can install qcengine with conda, with pip, or from source.

Conda

You can install or update qcengine using conda:

conda install qcengine -c conda-forge

This command installs qcengine and its dependencies. The qcengine package is maintained on the conda-forge channel.

Pip

qcengine may be installed with pip:

pip install qcengine

Install from Source

To install qcengine from source, clone the repository from github:

git clone https://github.com/MolSSI/QCEngine.git
cd qcengine
python setup.py install

or use pip for a local install:

pip install -e .

We recommend building a development environment with the following lines:

cd qcengine
python devtools/scripts/conda_env.py -n=qcngdev -p=3.6 devtools/conda-envs/psi.yaml
conda activate qcngdev

This will build out a new environment with several compute backends for qcengine which provides a platform to test and develop the code.

Test

Test a qcengine local install with pytest:

cd qcengine
pytest -v