DynaPhoPy
Software to calculate crystal microscopic anharmonic properties
from molecular dynamics (MD) using the normal-mode-decomposition technique.
These properties include the phonon frequency shifts and linewidths,
as well as the renormalized force constanst and thermal properties
by using quasiparticle theory. This code includes interfaces for MD
outputs from VASP and LAMMPS. PHONOPY code is used to obtain harmonic
phonon modes.
Online manual: http://abelcarreras.github.io/DynaPhoPy/
Installation instructions
- Requirements
2a. Install from pypi repository
pip install dynaphopy --user
2b. Install from source (requires c compiler)
- Install requirements from requirements.txt:
pip install -r requirements.txt --user
- Run setup.py to install dynaphopy
python setup.py install --user
Executing this software
- Command line method
- Interactive mode
- Scripting method (as a module)
- Dynaphopy can be imported as a python module
- In examples/api_scripts directory an example script is available (script_silicon.py)
- The comments in the script makes it (hopefully) self explained.
Input files for several materials can be found in the same example/inputs directory.
More information in the online manual at: http://abelcarreras.github.io/DynaPhoPy
Contact info
Abel Carreras
abelcarreras83@gmail.com
Donostia International Physics Center (DIPC)
Donostia-San Sebastian (Spain)