You can install
pip, or from source.
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
qcengine may be installed with
pip install qcengine
Install from Source¶
qcengine from source, clone the repository from github:
git clone https://github.com/MolSSI/QCEngine.git cd qcengine python setup.py install
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.
qcengine local install with
cd qcengine pytest -v