.. index:: OpenChemistry
.. _OpenChemistry:

OpenChemistry
=============

Description
-----------

The Open Chemistry project offers a suite of permissively licensed cross-platform tools that provide reusable libraries and end-user applications for computational chemistry, materials science, and related areas.
This provides Avogadro2, a desktop application for editing and visualizing molecular data.

User instructions
-----------------

OpenChemistry is available via the modules system.  To add it to your environment run:

.. code-block:: bash

    $ module load openchemistry/2017.08.28

Note that it requires the hdf5 module to be loaded.

Documentation is available at the `OpenChemistry website <http://www.openchemistry.org/>`_.

Source
------

https://github.com/OpenChemistry

License
-------

`BSD-3-Clause <http://opensource.org/licenses/BSD-3-Clause>`_

Admin notes
-----------
I compiled this against the intel compiled hdf5 modules on a workstation. I needed to install the following qt5 packages and their dependencies from the repositories: qt5-default, qttools5-dev, libqt5webkit5-dev.

.. code-block:: bash

    git clone --recursive https://github.com/OpenChemistry/openchemistry.git
    mv openchemistry openchemistry-git
    mkdir build-intel2017; cd build-intel2017
    ml purge
    ml intel hdf5
    cmake ../openchemistry-git -DCMAKE_BUILD_TYPE:STRING=Release -DUSE_SYSTEM_BOOST:BOOL=ON -DUSE_SYSTEM_EIGEN:BOOL=ON -DUSE_SYSTEM_HDF5:BOOL=ON -DCMAKE_INSTALL_PREFIX:PATH=/common/debian/9.1/Compiler/intel/2017.4/openchemistry/openchemistry-2017.08.28
    make -j6 &> make.log &
    mkdir -p /common/debian/9.1/Compiler/intel/2017.4/openchemistry
    cp -r prefix /common/debian/9.1/Compiler/intel/2017.4/openchemistry/openchemistry-2017.08.28

There's no ``install`` target from make, so just copy the contents of the ``prefix`` subdirectory to the appropriate location as above.