rascaline

rascaline copied to clipboard

Torch system was broken

3

Thanks to @PicoCentauri and @frostedoyster for finding these bugs! ---- 📚 Documentation preview 📚: https://rascaline--304.org.readthedocs.build/en/304/

Luthaf

We need to add a documentation page explaining what keys, sample/components/properties and gradient components will be produced by the various rascaline calculators. I'm not sure if that should be done...

Luthaf

Documenting examples where `utils.clebsch_gordan` is used to perform custom calculations of power spectrum, etc.

1

Hello, I understand a lot of hard work has gone into coding up the CG utils for rascaline. Having this separate util class and functions allows us to do cool...

SanggyuChong

With the implementation of #298 the spliner classes can now handle all combinations of `radial basis` functions and `atomic densities` we offer 🎉. And, there is already some technical documentation...

PicoCentauri

bond environments: bond-atom neighbouring

19

the changes I talked about, split into three commits that can be reviewed separately There's just one point where I know feedback is needed, it's for the new API for...

liam-o-marsh

There have been a bunch of build system and CI improvements in metatensor that we should port to rascaline as well - [ ] https://github.com/lab-cosmo/metatensor/pull/382 - [ ] https://github.com/lab-cosmo/metatensor/pull/491 -...

Luthaf

Remove `generate_splines` from the docs

1

There is an old function, i.e. `rascaline.generate_splines`, which is still mentioned in the documentation. If I understand correctly, it was replaced by `rascaline.utils.RadialIntegralFromFunction`

frostedoyster

Evaluate a splined radial basis

1

Hello, as discussed on Slack, here's a feature request: It'd be nice to be able to evaluate a (splined) radial basis at arbitrary points for testing purposes. This would allow...

sirmarcel

Path to: `rascaline` release

4

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...

jwa7

Queries and ideas: whether rascaline.torch.LodeSphericalExpansion() supports GPUs, and the format of the output aligned with e3nn

3

## Idea: the format of the output of rascaline.torch.LodeSphericalExpansion() is aligned with e3nn: I am interested in combining rascaline.torch.LodeSphericalExpansion() with e3nn(https://github.com/e3nn/e3nn). Both methods are based on spherical harmonics and satisfy...

clecust