.. index:: phonopy, phonon calculations .. _Phonopy: Phonopy ======= Description ----------- Phonopy is an open source phonon analyzer. In principle any code that can calculate forces on atoms can be used together. Features include: * Phonon dispersion relation (band structure) * Phonon DOS and partial-DOS * Phonon thermal properties, free energy, heat capacity, and entropy * Thermal expansion and heat capacity at constant pressure within quasi-harmonic approximation There are built-in interfaces for the VASP and Wien2k as well as a python module for using phonopy in your own programs. User instructions ----------------- Phonopy is available via the modules system. To add it to your environment run: .. code-block:: bash $ module load phonopy/1.11.12.92 This adds the main phonopy program (called 'phonopy') to your environment, along with some more specialised programs. Extensive documentation, examples and tutorials can be found on the `phonopy website `_. Source ------ http://phonopy.sourceforge.net/ License ------- New BSD from version 1.3. (LGPL from version 0.9.3 to version 1.2.1, GPL to version 0.9.2.) 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/phonopy/phonopy-1.11.12.92/lib/python2.7/site-packages PYTHONPATH=/common/debian/9.1/PythonPackages/python/2.7/phonopy/phonopy-1.11.12.92/lib/python2.7/site-packages python setup.py install --prefix=/common/debian/9.1/PythonPackages/python/2.7/phonopy/phonopy-1.11.12.92 mkdir -p /common/debian/9.1/PythonPackages/python/3.5/phonopy/phonopy-1.11.12.92/lib/python3.5/site-packages PYTHONPATH=/common/debian/9.1/PythonPackages/python/3.5/phonopy/phonopy-1.11.12.92/lib/python3.5/site-packages python3 setup.py install --prefix=/common/debian/9.1/PythonPackages/python/3.5/phonopy/phonopy-1.11.12.92