Luthaf/rascaline

Issues

• Path to: `rascaline` release

  #284 opened 6 months ago by jwa7
  1

• `clebsch_gordan`: extend what can be passed to `selected_keys`

  #312 opened 3 months ago by jwa7
  0

• Add a tutorial about "how to get fixed size output from rascaline"

  #310 opened 3 months ago by Luthaf
  0

• rascaline.torch install requests CUDA_TOOLKIT_ROOT_DIR

  #305 opened 3 months ago by bananenpampe
  4

• Document the convention used for metatensor labels

  #302 opened 4 months ago by Luthaf
  0

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

  #300 opened 5 months ago by SanggyuChong
  1

• Add explanation section on how we compute radial integrals

  #299 opened 5 months ago by PicoCentauri
  0

• Faulty shape of SphericalExpansion

  #294 opened 5 months ago by sirmarcel
  3

• Port over build system improvements from metatensor

  #281 opened 7 months ago by Luthaf
  0

• Remove `generate_splines` from the docs

  #291 opened 6 months ago by frostedoyster
  1

• SphericalBesselBasis.compute_zeros returns incorrect shape

  #288 opened 6 months ago by sirmarcel
  3

• Evaluate a splined radial basis

  #287 opened 6 months ago by sirmarcel
  1

• prebuilt wheel still uses equistore

  #279 opened 6 months ago by bananenpampe
  1

• SphericalBesselBasis normalization

  #258 opened 6 months ago by frostedoyster
  1

• `rascaline-torch`: return `float32` descriptors if fed `float32` Systems

  #277 opened 6 months ago by frostedoyster
  1

• Register autograd - missing forward gradients

  #274 opened 7 months ago by bananenpampe
  8

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

  #270 opened 8 months ago by clecust
  3

• GPU Support for rascaline

  #271 opened 8 months ago by Luthaf
  2

• Future directions for CG iterations

  #239 opened a year ago by jwa7
  3

• Deepcopy fails on `rascaline.torch` calculators

  #265 opened 9 months ago by frostedoyster
  2

• Add a way to convert from other package hypers to rascaline

  #264 opened 9 months ago by Luthaf
  0

• Clebsch-Gordan utils

  #178 opened 9 months ago by agoscinski
  0

• Atom weighting

  #261 opened 10 months ago by ceriottm
  0

• Density reconstruction

  #259 opened 10 months ago by frostedoyster
  1

• Start a doc page listing papers using rascaline

  #255 opened 10 months ago by Luthaf
  0

• Spline tests fail in debug mode

  #249 opened 10 months ago by Luthaf
  1

• Precompute LODE scattering factor for fix cells

  #241 opened a year ago by andreagrisafi
  0

• For all current calculators, implement the option to return only metadata

  #238 opened a year ago by jwa7
  1

• REMatch kernel

  #236 opened a year ago by stenczelt
  2

• Add samples/properties/keys selection to rascaline-torch

  #218 opened a year ago by Luthaf
  0

• infinite loop for cutoff=0.0 from python interface

  #122 opened a year ago by PicoCentauri
  1

• Add example of how to use rascaline-torch

  #225 opened a year ago by Luthaf
  0

• Update infrastructure to match equistore

  #189 opened a year ago by Luthaf
  0

• Collect code coverage for the Torch code

  #219 opened a year ago by Luthaf
  0

• Helper functions for species selection/conversion

  #190 opened a year ago by Luthaf
  0

• `PowerSpectrum` TensorMap can not be fully merged in a single block

  #213 opened a year ago by PicoCentauri
  2

• Type hints for Python functions

  #162 opened 2 years ago by PicoCentauri
  1

• Missing intersphinx links to other packages in how-to tutorials

  #177 opened a year ago by Luthaf
  3

• Will a new rascaline install overwrite an existing equistore-core installation?

  #197 opened a year ago by bananenpampe
  1

• Rascaline wrapper for a Clebsch–Gordan functions

  #160 opened a year ago by PicoCentauri
  1

• `RascalError: internal error: matrix is not invertible` for Si decohesion frames.

  #215 opened a year ago by jwa7
  2

• Add support for selected_keys in the C++ API

  #142 opened a year ago by Luthaf
  0

• in the doc scikit-cosmo should be repalced with scikit-matter

  #168 opened a year ago by DavideTisi
  0

• 'index out of bounds: the len is 41 but the index is 41', rascaline/src/math/splines.rs:229:26

  #173 opened a year ago by ThorbenF
  6

• Small bug in documentation

  #169 opened a year ago by rosecers
  4

• FPS sample selection in the tutorial

  #156 opened 2 years ago by SanggyuChong
  3

• How-to on explaining what each calculator is doing

  #164 opened 2 years ago by PicoCentauri
  0

• Naming of gradients

  #161 opened 2 years ago by agoscinski
  1

• Improve SphericalExpansionByPair

  #149 opened 2 years ago by Luthaf
  0

• Add Tutorial for new users

  #115 opened 2 years ago by PicoCentauri
  1