Install QCEngine

You can install qcengine with conda or with pip.


You can install qcengine using conda:

>>> conda install qcengine -c conda-forge

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


You can also install QCEngine using pip:

>>> pip install qcengine

Test the Installation


QCEngine is a wrapper for other quantum chemistry codes. The tests for QCEngine will only test the wrapper for a given code if its detected in the $PATH or current Python Environment, otherwise the tests for that package are skipped. Keep this in mind if you see many skip or s codes output from PyTest.

You can test to make sure that Engine is installed correctly by first installing pytest.

From conda:

>>> conda install pytest -c conda-forge

From pip:

>>> pip install pytest

Then, run the following command:

>>> pytest --pyargs qcengine

Developing from Source

If you are a developer and want to make contributions Engine, you can access the source code from github.