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aiida_phonopy
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README.md
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setup.py

README.md

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.