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.

Installation instructions

1. Requirements

• Python 2.7/3.5 or higher
• Phonopy 1.13.0 or higher (http://phonopy.sourceforge.net)
• Matplotlib
• Scipy
• h5py
• pyYAML
• (optional) pyFFTW (http://www.fftw.org/)
• (optional) cuda_functions (https://github.com/abelcarreras/cuda_functions)

2. Download the source code from GitHub (https://github.com/abelcarreras/DynaPhoPy/) and place it in the installation directory

3. Install requirements manually or using pip:

   pip install -r requirements.txt --user
   

4. Run setup.py to install dynaphopy

   python setup.py install --user
   

• You can use pip to install/update dynaphopy module

  pip install dynaphopy --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

Files and directories included in DynaPhoPy distribution

  README             this file 
  LICENSE            the MIT license 
  setup.py           installation script
  requirements.txt   list of required packages

  /dynaphopy          main code in python
  /c                  additional functions in c
  /doc                documentation
  /examples           simple examples
  /script             executable scripts to run dynaphopy in command line
  /unittest           unit tests for checking the integrity of the code

Contact info

Abel Carreras
[email protected]

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