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.
- Requirements
- Python 2.7/3.4 or higher
- Phonopy 1.9.6 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)
-
Download the source code from GitHub (https://github.com/abelcarreras/DynaPhoPy/) and place it in the installation directory
-
Install requirements manually or 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
- NEW! Added compatibility with python 3.4
- Command line method
- execute dynaphopy -h for detailed description of available options
dynaphopy input_file MD_file [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 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
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
Abel Carreras
[email protected]
Donostia International Physics Center (DIPC)
Donostia-San Sebastian (Spain)