.. index:: DynaPhoPy, phonon calculations .. _DynaPhoPy: 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: .. code-block:: bash $ module load dynaphopy/1.15.1 Documentation can be found on the `DynaPhoPy website `_. Source ------ https://github.com/abelcarreras/DynaPhoPy License ------- MIT License. Admin notes ----------- The compilation was done on a workstation as follows, for both python2 and python3. .. code-block:: bash 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