DynaPhoPy

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

1. Requirements

• Python 3.5 or higher
• Phonopy 2.0 or higher (https://phonopy.github.io/phonopy)
• Matplotlib
• Scipy
• h5py
• pyYAML
• (optional) pyFFTW (http://www.fftw.org/)
• (optional) cuda_functions (https://github.com/abelcarreras/cuda_functions)

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

1. Command line method

• execute dynaphopy -h for detailed description of available options

  dynaphopy input_file MD_file [Options]
  

2. Interactive mode

• Use -i option from command line method and follow the instructions

  dynaphopy input_file MD_file -i
  

3. 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
[email protected]

Donostia International Physics Center (DIPC)
Donostia-San Sebastian (Spain)