Downgrade seekpath for aiida-quantumespresso compatibility

stfc / janus-core

Tools for machine learnt interatomic potentials

https://stfc.github.io/janus-core/

BSD 3-Clause "New" or "Revised" License

9 stars 7 forks source link

Downgrade seekpath for aiida-quantumespresso compatibility #197

Closed ElliottKasoar closed 1 month ago

ElliottKasoar commented 1 month ago

Resolves #196

This doesn't seem to affect any phonopy functionality from initial testing e.g. from the phonopy documentation:

Automatic selection of band paths using SeeK-path is invoked by
phonon.auto_band_structure()

Running

janus phonons --struct tests/data/NaCl.cif --band --plot-to-file

still correctly generates NaCl-auto_bands.svg via plot_band_structure, and running

poetry add aiida-quantumespresso

also installs aiida-quantumespresso successfully.

federicazanca commented 1 month ago

If we like to downgrade seekpath I'm fine with it, if we don't like it and want to find another solution we can try? (maybe tell aiida-qe to upgrade it but I think they use it quite a bit so it might just be easier for us to downgrade)