DynaPhoPy

Description

DynaPhoPy can be used to calculate crystal microscopical anharmonic properties from molecular dynamics using the normal-mode-decomposition technique. VASP or LAMMPS codes can be used to calculate MD. PHONOPY code is used to obtain harmonic phonon modes.

User instructions

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

$ module load dynaphopy/1.15.1

Documentation can be found on the DynaPhoPy website.

License

MIT License.

Admin notes

The compilation was done on a workstation as follows, for both python2 and python3.

mkdir -p /common/debian/9.1/PythonPackages/python/2.7/dynaphopy/dynaphopy-1.15.1/lib/python2.7/site-packages
PYTHONPATH=/common/debian/9.1/PythonPackages/python/2.7/dynaphopy/dynaphopy-1.15.1/lib/python2.7/site-packages python setup.py install --prefix=/common/debian/9.1/PythonPackages/python/2.7/dynaphopy/dynaphopy-1.15.1

mkdir -p /common/debian/9.1/PythonPackages/python/3.5/dynaphopy/dynaphopy-1.15.1/lib/python3.5/site-packages
PYTHONPATH=/common/debian/9.1/PythonPackages/python/3.5/dynaphopy/dynaphopy-1.15.1/lib/python3.5/site-packages python3 setup.py install --prefix=/common/debian/9.1/PythonPackages/python/3.5/dynaphopy/dynaphopy-1.15.1