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qephon

To install:

git clone https://github.com/Chronum94/qephon.git
cd qephon
poetry install

This package provides a thin ASE-like wrapper around Quantum Espresso's ph.x executable.

from qephon import EspressoPhonons, EspressoPhononsProfile

# This example assumes you've done an SCF calculation right before this on some small
# tutorial-worthy system.
ph = EspressoPhonons.from_scf("scf_directory", # The directory where you've carried out the scf.
                              "phonon_directory", # The directory where you will carry out the phonon calculation.
                              profile=EspressoPhononsProfile("mpirun -np 2 ph.x".split()),
                              ldisp=True,
                              nq1=1,nq2=1,nq3=1 # Gamma point phonons
                              )
ph.run()
# Run the line below if you've used image parallelism in the ph.x call.
# ph.final_diagonalize()

TODO:

  • EPW support.
  • Robustness wrappers: Rerun calculation upon failure with updated parameters.
  • Phonopy/FHI-Vibes compatibility.
  • SSCHA data preparation and setup.
  • (Bit of a stretch) sensitivity analysis by recalculating phonons vs chosen parameters.