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ExpHP / rsp2

phonons in rust
Apache License 2.0
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phonopy > 1.13.0 breaks on BAND_POINTS=1 #74

Closed ExpHP closed 5 years ago

ExpHP commented 6 years ago

@colin-daniels mentioned to me that phonopy now computes infinities and NaNs when BAND_POINTS=1 is used. I could've seen this coming from a mile away, but depended on the behavior anyways because I never in a hundred years could have come up with a non-contrived narrative for how it could be broken.

Phonopy 1.13.0 is fine, so it must have been one of the patch bumps from 1.13.0 to 1.13.2 that broke it.

Not sure whether to report it upstream, to fix rsp2 to not depend on this behavior, or to just rip out the phonopy stuff entirely since I don't really need it anymore. (I only still have it there as a gold standard for comparison, but its continued presence gets in the way of many cleanup efforts in rsp2-tasks)

ExpHP commented 6 years ago

Huh.

Apparently there's a setting QPOINTS that lets you give a list of specific qpoints, and it will just write the eigensolutions at exactly those points to qpoints.yaml in a format similar to band.yaml. This has a --qpoints-format option so I assume it can also generate qpoints.hdf5.

This feature has been there since at least november 2017.

Huh.

ExpHP commented 5 years ago

All phonopy interop has been removed as of f650e1788014493cc46a75b25cdbe3d5090484f7.