This is a personal fork of Abel's AiiDA Phonopy plugin

The master branch in my repository is developed on the basis of 'development' branch of Dr. Abel Carreras Conill's aiida-phonopy, a copy of his 'development' branch is also included in this repository with the same branch name.

When using my master branch, please use the latest version of phonopy and phono3py from which some old features have been removed/chagned.

Below is Abel's original READEME

AiiDA Phonopy plugin

This a phonopy plugin for AiiDA. This plugin includes workflows to calculate phonon band structure, DOS, thermal properties and mode Gruneisen parameters. It provides interfaces for VASP, Quantum ESPRESSO and LAMMPS to calculate the atomic forces and relax the crystal structure.

Examples

Some test calculations are found in the folder /examples

• plugins: examples of basic functionality of phonopy remote plugin. These tests require the previous calculation of forces or force constants that should be already stored in the database
• workchains: examples of the full phonon calculation / gruneisen parameters from scratch. These workflows require the installation of plugins for VASP, LAMMPS or QuantumESPRESSO.
• tools: example scripts for visualize the results of phonon/gruneisen workchains. These scripts require matplotlib.