2. Requirements¶
phonoLAMMPS requires a few python modules to be installed in your computer in order to work properly. Additionally seekpath and matplotlib are necessary to show the preview of the phonon band structure. All this packages can be downloaded easily using PyPI or conda repositories.
2.1. Mandatory requirements¶
- python 2.7.x/3.x
- numpy
- phonopy (https://atztogo.github.io/phonopy/)
- LAMMPS python interface (https://lammps.sandia.gov/doc/Python_library.html)
Note: LAMMPS python interface may need to be installed manually from LAMMPS source. Check LAMMPS manual for further information
2.2. Optional requirements for phonon band structure preview¶
- matplotlib
- seekpath (https://github.com/giovannipizzi/seekpath)
2.3. Optional requirements for finite temperature FC calculations¶
- DynaPhoPy (https://github.com/abelcarreras/DynaPhoPy)