ASE

Description

ASE is an Atomistic Simulation Environment written in the Python programming language with the aim of setting up, steering, and analysing atomistic simulations.

User instructions

ASE is available via the modules system, compiled against either python2 or python3. To add it to your environment run:

$ module load ase/3.14.1

For usage instructions see the extensive ASE documentation.

Source

https://wiki.fysik.dtu.dk/ase/install.html#installation-from-source

License

GNU General Public License and GNU Lesser General Public License.

Admin notes

mkdir -p /common/debian/9.1/PythonPackages/python/2.7/ase/ase-3.14.1/lib/python2.7/site-packages
PYTHONPATH=/common/debian/9.1/PythonPackages/python/2.7/ase/ase-3.14.1/lib/python2.7/site-packages/ python setup.py install --prefix=/common/debian/9.1/PythonPackages/python/2.7/ase/ase-3.14.1
mkdir -p /common/debian/9.1/PythonPackages/python/3.5/ase/ase-3.14.1/lib/python3.5/site-packages
PYTHONPATH=/common/debian/9.1/PythonPackages/python/3.5/ase/ase-3.14.1/lib/python3.5/site-packages/ python3 setup.py install --prefix=/common/debian/9.1/PythonPackages/python/3.5/ase/ase-3.14.1

The standard module template will correctly set the PATH and PYTHONPATH to use the installed files.