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:

$ module load openchemistry/2017.08.28

Note that it requires the hdf5 module to be loaded.

Documentation is available at the OpenChemistry website.



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.

git clone --recursive
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.