Installation

Dependencies

The code requires a typical scientific computing Python stack with the Numpy, SciPy, Pandas, PyYaml and H5py packages. The Phonopy interface additionally requires the Phonopy Python library.

If you are new to Python, we recommend using [Anaconda]((https://www.anaconda.com) (or Miniconda) and installing the required packages in a virtual environment:

% conda create -n phonopy-spectroscopy
% conda activate phonopy-spectroscopy
% conda install -c conda-forge phonopy pandas

Phonopy-Spectroscopy

This code does not currently ship with a setup.py script or as a PIP/Conda package. This is planned for the near future.

After cloning or downloading and unpacking the repository, add the lib subfolder to your PYTHONPATH, e.g.:

export PYTHONPATH=${PYTHONPATH}:/Users/user/Desktop/Repositories/Phonopy-Spectroscopy/lib

Verifying your installation

If you wish, you can run some of the test_*.py files in the /tests subfolder to check your installation is working.