You can install qcelemental with
pip, or by installing from source.
You can update qcelemental using conda:
>>> conda install qcelemental -c conda-forge
This installs QCElemental and its dependancies. The qcelemental package is maintained on the conda-forge channel.
To install QCElemental with
pip there are a few options, depending on which
dependencies you would like to keep up to date:
>>> pip install qcelemental
Install from Source¶
To install QCElemental from source, clone the repository from github:
>>> git clone https://github.com/MolSSI/QCElemental.git >>> cd QCElemental >>> python setup.py install
pip for a local install:
>>> pip install -e .
QCElemental can be tested using the
pytest package which can be installed via Conda as well:
>>> conda install pytest -c conda-forge
pytest is installed QCElemental’s testing suite can be run by:
>>> pytest --pyargs qcelemental
QCElemental can also be tested from source with:
>>> cd QCElemental >>> pytest