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Phonon anharmonicity analysis from molecular dynamics

Home Page: http://abelcarreras.github.io/DynaPhoPy/

License: MIT License

C 5.90% Python 94.10%

dynaphopy's Introduction

PyPI version Build Status Coverage Status

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

  2. Install requirements manually or using pip:

    pip install -r requirements.txt --user
    
  3. 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]
    
  1. Interactive mode
  • Use -i option from command line method and follow the instructions
    dynaphopy input_file MD_file -i
    
  1. 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)

dynaphopy's People

Contributors

abelcarreras avatar jan-janssen avatar pyneappledude avatar

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