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Install QCEngine
================
You can install qcengine with ``conda`` or with ``pip``.
Conda
-----
You can install qcengine using `conda <https://www.anaconda.com/download/>`_:
.. code-block:: console
>>> conda install qcengine -c conda-forge
This installs QCEngine and its dependencies. The qcengine package is maintained on the
`conda-forge channel <https://conda-forge.github.io/>`_.
Pip
---
You can also install QCEngine using ``pip``:
.. code-block:: console
>>> pip install qcengine
Test the Installation
---------------------
.. note::
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``:
.. code-block:: console
>>> conda install pytest -c conda-forge
From ``pip``:
.. code-block:: console
>>> pip install pytest
Then, run the following command:
.. code-block::
>>> 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 <https://github.com/molssi/qcengine>`_.
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