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

Requirements

Python 2.7.x/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)

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
```

You can use pip to install/update dynaphopy module
```
pip install dynaphopy --user
```

Executing this software

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