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Issues list

Allow a subset of dimensions to be passed to selected_keys argument in base calculators
#321 opened Aug 4, 2024 by jwa7
clebsch_gordan: extend what can be passed to selected_keys enhancement Implementation of new features Python Issues related to the Python API
#312 opened Jun 14, 2024 by jwa7
1
@jwa7
Add a tutorial about "how to get fixed size output from rascaline" documentation Improvements or additions to documentation
#310 opened Jun 6, 2024 by Luthaf
rascaline.torch install requests CUDA_TOOLKIT_ROOT_DIR
#305 opened May 28, 2024 by bananenpampe
4
Document the convention used for metatensor labels calculators Work on the representation/fingerprint functions. documentation Improvements or additions to documentation
#302 opened Apr 25, 2024 by Luthaf
Documenting examples where utils.clebsch_gordan is used to perform custom calculations of power spectrum, etc. documentation Improvements or additions to documentation Python Issues related to the Python API
#300 opened Apr 19, 2024 by SanggyuChong
1
Add explanation section on how we compute radial integrals documentation Improvements or additions to documentation
#299 opened Apr 15, 2024 by PicoCentauri
@PicoCentauri @kvhuguenin
Remove generate_splines from the docs
#291 opened Mar 22, 2024 by frostedoyster
1
Evaluate a splined radial basis Python Issues related to the Python API
#287 opened Mar 4, 2024 by sirmarcel
1
Path to: rascaline release
#284 opened Feb 23, 2024 by jwa7
1 of 3 tasks
4
Port over build system improvements from metatensor
#281 opened Feb 12, 2024 by Luthaf
9 tasks
GPU Support for rascaline
#271 opened Jan 5, 2024 by Luthaf
2
Queries and ideas: whether rascaline.torch.LodeSphericalExpansion() supports GPUs, and the format of the output aligned with e3nn
#270 opened Jan 5, 2024 by clecust
3
Add a way to convert from other package hypers to rascaline calculators Work on the representation/fingerprint functions. documentation Improvements or additions to documentation
#264 opened Dec 14, 2023 by Luthaf
Atom weighting calculators Work on the representation/fingerprint functions. enhancement Implementation of new features
#261 opened Nov 15, 2023 by ceriottm
Start a doc page listing papers using rascaline documentation Improvements or additions to documentation
#255 opened Nov 3, 2023 by Luthaf
Future directions for CG iterations calculators Work on the representation/fingerprint functions. Python Issues related to the Python API
#239 opened Sep 28, 2023 by jwa7
10 tasks
@agoscinski @jwa7
@DivyaSuman14 @frostedoyster
4
For all current calculators, implement the option to return only metadata C / C++ Issues related to the C and C++ API Python Issues related to the Python API
#238 opened Sep 28, 2023 by jwa7
1
Add example of how to use rascaline-torch Torch Issues related to the Torch API
#225 opened Sep 4, 2023 by Luthaf
Collect code coverage for the Torch code Torch Issues related to the Torch API
#219 opened Aug 17, 2023 by Luthaf
PowerSpectrum TensorMap can not be fully merged in a single block Python Issues related to the Python API
#213 opened Aug 4, 2023 by PicoCentauri
2
Helper functions for species selection/conversion Python Issues related to the Python API
#190 opened May 30, 2023 by Luthaf
Missing intersphinx links to other packages in how-to tutorials documentation Improvements or additions to documentation Python Issues related to the Python API
#177 opened Apr 11, 2023 by Luthaf
3
How-to on explaining what each calculator is doing documentation Improvements or additions to documentation help wanted Extra attention is needed
#164 opened Mar 2, 2023 by PicoCentauri
Type hints for Python functions documentation Improvements or additions to documentation good first issue Good for newcomers Python Issues related to the Python API
#162 opened Feb 26, 2023 by PicoCentauri
1
ProTip! Updated in the last three days: updated:>2024-09-09.