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stfc / janus-core

Tools for machine learnt interatomic potentials
https://stfc.github.io/janus-core/
BSD 3-Clause "New" or "Revised" License
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mesh is missing as an option for phonons #305

Closed alinelena closed 1 month ago

alinelena commented 2 months ago

mesh, that is passes to run mesh shall be a cli option, also is missing for run_thermal

ElliottKasoar commented 2 months ago

Ah yep, we're inconsistent in all three places:

self.results["phonon"].run_mesh()
self.results["phonon"].run_mesh(mesh)
self.results["phonon"].run_mesh(
    mesh, with_eigenvectors=True, is_mesh_symmetry=False
)

Also to check, do you know how repeat runs of the mesh interact?

alinelena commented 2 months ago

yap will be useful.