.. index:: ASE, material science, scripting .. _ASE: 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: .. code-block:: bash $ 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 ----------- .. code-block:: bash 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.