Luthaf rascaline issues

Luthaf / rascaline

Computing representations for atomistic machine learning

https://luthaf.fr/rascaline/

BSD 3-Clause "New" or "Revised" License

44 stars 13 forks source link

issues

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Fix new lints in rustc 1.80

#322 Luthaf closed 1 week ago
1
Allow a subset of dimensions to be passed to `selected_keys` argument in base calculators

#321 jwa7 opened 2 weeks ago
0
Make Labels selection not O(n^2)

#320 Luthaf closed 3 weeks ago
1
Sample selection is extremely slow for NeighborList

#319 Luthaf closed 3 weeks ago
1
CG utils: implement `TensorCorrelator` and refactor `DensityCorrelations`

#318 jwa7 opened 1 month ago
4
Implementation of `EquivariantPowerSpectrum` and `EquivariantPowerSpectrumByPair` convenience calculators

#317 jwa7 opened 1 month ago
1
CGs: introduce general `TensorCorrelator` and refactor `DensityCorrelations`

#316 jwa7 opened 1 month ago
1
Cartesian to spherical

#315 Luthaf closed 1 month ago
3
Improvements to CG tensor product

#314 Luthaf closed 1 month ago
3
Don't use macos-11 runners on CI, they are deprecated

#313 Luthaf closed 2 months ago
1
`clebsch_gordan`: extend what can be passed to `selected_keys`

#312 jwa7 opened 2 months ago
0
Fix formatting of documentation for DensityCorrelations

#311 Luthaf closed 2 months ago
1
Add a tutorial about "how to get fixed size output from rascaline"

#310 Luthaf opened 2 months ago
0
Pin tox version in tox.ini

#309 Luthaf closed 2 months ago
1
temptative fix for the case where a calculator does not return anything

#308 liam-o-marsh closed 2 months ago
5
Use OpenMP to parallelize Autograd::backward in rascaline-torch

#307 Luthaf closed 2 months ago
2
Update installation.rst

#306 bananenpampe opened 2 months ago
0
rascaline.torch install requests CUDA_TOOLKIT_ROOT_DIR

#305 bananenpampe opened 2 months ago
4
Torch system was broken

#304 Luthaf closed 3 months ago
4
Update to metatensor-torch v0.5.0

#303 Luthaf closed 3 months ago
1
Document the convention used for metatensor labels

#302 Luthaf opened 3 months ago
0
Untangle strain and cell gradients

#301 Luthaf closed 3 months ago
6
Documenting examples where `utils.clebsch_gordan` is used to perform custom calculations of power spectrum, etc.

#300 SanggyuChong opened 4 months ago
1
Add explanation section on how we compute radial integrals

#299 PicoCentauri opened 4 months ago
0
Add radial integral for custom densities

#298 PicoCentauri closed 4 months ago
6
Update to metatensor torch v0.4.0

#297 Luthaf closed 4 months ago
1
Do not set an empty MACOSX_DEPLOYMENT_TARGET

#296 Luthaf closed 4 months ago
1
Fix build with cmake 3.29.1

#295 Luthaf closed 4 months ago
1
Faulty shape of SphericalExpansion

#294 sirmarcel closed 4 months ago
3
Parallelize LODE calculation over samples

#293 Luthaf closed 4 months ago
1
Parallelize compilation with cmake

#292 frostedoyster closed 4 months ago
1
Remove `generate_splines` from the docs

#291 frostedoyster opened 5 months ago
1
Pin tox v4.14.0

#290 Luthaf closed 5 months ago
1
Print spline convergence information as `debug` instead of `info`

#289 frostedoyster closed 5 months ago
1
SphericalBesselBasis.compute_zeros returns incorrect shape

#288 sirmarcel closed 5 months ago
3
Evaluate a splined radial basis

#287 sirmarcel opened 5 months ago
1
Update installation instructions with the new nightly wheels

#286 Luthaf closed 5 months ago
1
Rename all metadata according to the new convention

#285 Luthaf closed 5 months ago
3
Path to: `rascaline` release

#284 jwa7 opened 6 months ago
4
Update CI

#283 Luthaf closed 6 months ago
2
Use metatensor v0.1.3

#282 Luthaf closed 6 months ago
1
Port over build system improvements from metatensor

#281 Luthaf opened 6 months ago
0
Pin last rustc 1.65 version of ahash

#280 PicoCentauri closed 6 months ago
1
prebuilt wheel still uses equistore

#279 bananenpampe closed 5 months ago
1
Use the input dtype and device for the output in rascaline-torch

#278 Luthaf closed 6 months ago
1
`rascaline-torch`: return `float32` descriptors if fed `float32` Systems

#277 frostedoyster closed 6 months ago
1
Fix "miscelaneous" typo

#276 frostedoyster closed 6 months ago
2
fix broken metatensor documentation links

#275 PicoCentauri closed 6 months ago
4
Register autograd - missing forward gradients

#274 bananenpampe closed 7 months ago
8
Add `species` option to `PowerSpectrum` class

#273 PicoCentauri closed 7 months ago
1