Path to: `rascaline` release

Luthaf / rascaline

Computing representations for atomistic machine learning

https://luthaf.fr/rascaline/

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

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Path to: `rascaline` release #284

Open jwa7 opened 6 months ago

jwa7 commented 6 months ago

Here we outline the steps needed to get to a rascaline release.

[ ] Build steps, outlined in #281
[x] Renaming metadata to match new conventions in metatensor https://github.com/Luthaf/rascaline/pull/285
[ ] Find a product name, free on PyPI, GitHub, crate.io, no problematic related Google results

Luthaf commented 6 months ago

[x] Separate cell and strain gradients and fix cell gradients for small cell/large cutoff calculations

jwa7 commented 2 months ago

[ ] New hypers structure for base calculators

Luthaf commented 2 months ago

I don't think that anything related to the CG routines is related to the release. This issue is about stuff we can NOT do a release without, but CG can always be added/modified after an initial release (that's what incompatible version numbers are for). If you want to keep track of everything CG related somewhere, could you open a separate issue?

jwa7 commented 2 months ago

Ok that makes sense, I'll move those