Issues
- 1
Path to: `rascaline` release
#284 opened by jwa7 - 0
- 0
- 4
- 0
Document the convention used for metatensor labels
#302 opened by Luthaf - 1
Documenting examples where `utils.clebsch_gordan` is used to perform custom calculations of power spectrum, etc.
#300 opened by SanggyuChong - 0
- 3
Faulty shape of SphericalExpansion
#294 opened by sirmarcel - 0
Port over build system improvements from metatensor
#281 opened by Luthaf - 1
Remove `generate_splines` from the docs
#291 opened by frostedoyster - 3
- 1
Evaluate a splined radial basis
#287 opened by sirmarcel - 1
prebuilt wheel still uses equistore
#279 opened by bananenpampe - 1
SphericalBesselBasis normalization
#258 opened by frostedoyster - 1
`rascaline-torch`: return `float32` descriptors if fed `float32` Systems
#277 opened by frostedoyster - 8
Register autograd - missing forward gradients
#274 opened by bananenpampe - 3
Queries and ideas: whether rascaline.torch.LodeSphericalExpansion() supports GPUs, and the format of the output aligned with e3nn
#270 opened by clecust - 2
GPU Support for rascaline
#271 opened by Luthaf - 3
Future directions for CG iterations
#239 opened by jwa7 - 2
Deepcopy fails on `rascaline.torch` calculators
#265 opened by frostedoyster - 0
- 0
Clebsch-Gordan utils
#178 opened by agoscinski - 0
Atom weighting
#261 opened by ceriottm - 1
Density reconstruction
#259 opened by frostedoyster - 0
Start a doc page listing papers using rascaline
#255 opened by Luthaf - 1
Spline tests fail in debug mode
#249 opened by Luthaf - 0
Precompute LODE scattering factor for fix cells
#241 opened by andreagrisafi - 1
- 2
REMatch kernel
#236 opened by stenczelt - 0
- 1
- 0
Add example of how to use rascaline-torch
#225 opened by Luthaf - 0
Update infrastructure to match equistore
#189 opened by Luthaf - 0
Collect code coverage for the Torch code
#219 opened by Luthaf - 0
Helper functions for species selection/conversion
#190 opened by Luthaf - 2
- 1
Type hints for Python functions
#162 opened by PicoCentauri - 3
- 1
Will a new rascaline install overwrite an existing equistore-core installation?
#197 opened by bananenpampe - 1
- 2
`RascalError: internal error: matrix is not invertible` for Si decohesion frames.
#215 opened by jwa7 - 0
Add support for selected_keys in the C++ API
#142 opened by Luthaf - 0
- 6
'index out of bounds: the len is 41 but the index is 41', rascaline/src/math/splines.rs:229:26
#173 opened by ThorbenF - 4
Small bug in documentation
#169 opened by rosecers - 3
FPS sample selection in the tutorial
#156 opened by SanggyuChong - 0
- 1
Naming of gradients
#161 opened by agoscinski - 0
Improve SphericalExpansionByPair
#149 opened by Luthaf - 1
Add Tutorial for new users
#115 opened by PicoCentauri