Software to calculate crystal microscopical anharmonic properties from molecular dynamics using the normal-mode-decomposition technique. VASP or LAMMPS codes can be used to calculate MD. PHONOPY code is used to obtain harmonic phonon modes.
- Requirements
- Python 2.7 or higher
- Phonopy 1.9.6 or higher (http://phonopy.sourceforge.net)
- Matplotlib
- Scipy
- h5py
- pyYAML
-
Download the source code and place it in the installation directory
-
(optional) Install requirements using pip
pip install -r requirements.txt --user -
Run setup.py to install dynaphopy
python setup.py install --user
- NEW! Now you can use pip to install/update dynaphopy module
pip install dynaphopy --user
- Command line method
- $dynaphopy input_file MD_file [Options]
- execute $dynaphopy -h for detailed description of available options
- Interactive mode
- Use -i option from command line method and follow the instructions
- $dynaphopy input_file MD_file -i
- Scripting method (as a module)
- Dynaphopy can be imported as a python module
- In Example 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 directory More information at: http://abelcarreras.github.io/DynaPhoPy
Abel Carreras
abelcarreras83@gmail.com
Department of Materials Science and Engineering
Kyoto University