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Cartesian to spherical #315

Merged
merged 2 commits into from
Jul 2, 2024
Merged

Cartesian to spherical #315

merged 2 commits into from
Jul 2, 2024

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Luthaf
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@Luthaf Luthaf commented Jun 27, 2024 •
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This PR implements a function to transform a TensorMap from cartesian product basis to a spherical basis.

Still TBD:

  • spherical_to_cartesian, the inverse of this function
  • Some example using this function and DensityCorrelation to build a Lambda-SOAP model (maybe for a future PR)

📚 Documentation preview 📚: https://rascaline--315.org.readthedocs.build/en/315/

@Luthaf Luthaf requested a review from jwa7 June 27, 2024 15:55
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github-actions bot commented Jun 27, 2024 •
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Here is a pre-built version of the code in this pull request: wheels.zip, you can install it locally by unzipping wheels.zip and using pip to install the file matching your system

@Luthaf Luthaf force-pushed the cartesian-to-spherical branch 2 times, most recently from 274dd0a to 97dab17 Compare June 27, 2024 16:18
jwa7
jwa7 reviewed Jul 2, 2024
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Looks good! As discussed, perhaps a few more comments describing minor details for the unfamiliar eye would be useful :)

python/rascaline-torch/tests/utils/cartesian_spherical.py Outdated Show resolved Hide resolved
python/rascaline/rascaline/utils/clebsch_gordan/_cartesian_spherical.py Show resolved Hide resolved
python/rascaline/rascaline/utils/clebsch_gordan/_cartesian_spherical.py Show resolved Hide resolved
@Luthaf
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Luthaf commented Jul 2, 2024

I've added some more comments, let me know if this is clearer now!

jwa7
jwa7 approved these changes Jul 2, 2024
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Nice, thanks!

Re: your original summary:

  1. Do you want to leave the inverse operation to another PR?
  2. Perhaps the example makes sense to be part of the PR that implements a lambda-SOAP wrapper of DensityCorrelations?

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Luthaf commented Jul 2, 2024

Let's merge this, I'm working on the next steps but I can send them as separate PR.

@Luthaf Luthaf merged commit e215461 into master Jul 2, 2024
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@Luthaf Luthaf deleted the cartesian-to-spherical branch July 2, 2024 15:54
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