Install QCElemental

You can install qcelemental with conda, with pip, or by installing from source.

Conda

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.

Pip

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

or use pip for a local install:

>>> pip install -e .

Testing

QCElemental can be tested using the pytest package which can be installed via Conda as well:

>>> conda install pytest -c conda-forge

Once 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