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Luthaf
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rascaline
Computing representations for atomistic machine learning
https://luthaf.fr/rascaline/
BSD 3-Clause "New" or "Revised" License
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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
Fix build with cargo 1.75
#272
Luthaf
closed
8 months ago
1
GPU Support for rascaline
#271
Luthaf
opened
8 months ago
2
Queries and ideas: whether rascaline.torch.LodeSphericalExpansion() supports GPUs, and the format of the output aligned with e3nn
#270
clecust
opened
8 months ago
3
clebsch gordan submodule - implementation of TorchScript interface
#269
agoscinski
closed
6 months ago
20
Restructure CG utils directory and speed up tests
#268
jwa7
closed
8 months ago
1
Update dependencies
#267
Luthaf
closed
8 months ago
1
Clebsch-Gordan `correlate_tensors` method
#266
jwa7
closed
1 month ago
1
Deepcopy fails on `rascaline.torch` calculators
#265
frostedoyster
closed
8 months ago
2
Add a way to convert from other package hypers to rascaline
#264
Luthaf
opened
9 months ago
0
added pyscf system
#263
liam-o-marsh
closed
9 months ago
13
Bump min Python version 3.7
#262
PicoCentauri
closed
9 months ago
2
Atom weighting
#261
ceriottm
opened
10 months ago
0
Fixed double-counting of periopdic image pairs
#260
Luthaf
closed
6 months ago
3
Density reconstruction
#259
frostedoyster
closed
2 months ago
3
SphericalBesselBasis normalization
#258
frostedoyster
closed
6 months ago
1
LE basis example
#257
frostedoyster
closed
6 months ago
13
Fix access to rascaline-torch cmake_prefix_path from Python
#256
Luthaf
closed
10 months ago
1
Start a doc page listing papers using rascaline
#255
Luthaf
opened
10 months ago
0
Fix serialization of calculators in torch
#254
Luthaf
closed
10 months ago
1
Use rascaline calculators inside metatensor's atomistic models
#253
Luthaf
closed
8 months ago
1
Disable coverage reporting in terminal
#252
Luthaf
closed
10 months ago
1
Fix the version of sccache we pull from github
#251
Luthaf
closed
10 months ago
1
fix `cutoff` in LODE `TabulatedRadialIntegral`
#250
PicoCentauri
closed
10 months ago
1
Spline tests fail in debug mode
#249
Luthaf
closed
10 months ago
1
Add a (-1)^l factor to the power spectrum invariants
#248
Luthaf
closed
10 months ago
1
Use the released version of metatensor
#247
Luthaf
closed
11 months ago
1
Update metatensor
#246
Luthaf
closed
11 months ago
1
Bump rustc to 1.65
#245
PicoCentauri
closed
11 months ago
5
Some improvements to dev tools & documentation
#244
Luthaf
closed
11 months ago
1
Updates for PyTorch 2.1
#243
Luthaf
closed
11 months ago
1
subtraction theorem exploited in LODE structure factor
#242
andreagrisafi
closed
11 months ago
1
Precompute LODE scattering factor for fix cells
#241
andreagrisafi
closed
2 months ago
1
bond environments: bond-atom neighbouring
#240
liam-o-marsh
opened
11 months ago
19
Future directions for CG iterations
#239
jwa7
opened
11 months ago
4
For all current calculators, implement the option to return only metadata
#238
jwa7
opened
11 months ago
1
Redesigned metatensor-based Clebsch Gordan iterations
#237
jwa7
closed
9 months ago
9
REMatch kernel
#236
stenczelt
closed
11 months ago
2
Added real and Fourier space spliner base classes
#235
PicoCentauri
closed
11 months ago
9
Add coverage for Python torch bindings
#234
PicoCentauri
closed
11 months ago
4
Small docs changes in splines
#233
Luthaf
closed
11 months ago
1
Update metatensor
#232
Luthaf
closed
11 months ago
1
Update gitattributes
#231
Luthaf
closed
12 months ago
1
Make rascaline-torch an optional dependency of rascaline
#230
Luthaf
closed
11 months ago
6
Fix systems bug
#229
frostedoyster
closed
1 year ago
2
Better validation of cutoff & atomic_gaussian_width
#228
Luthaf
closed
1 year ago
1
Add all missing options to rascaline-torch calculators
#227
Luthaf
closed
1 year ago
1
Update metatensor
#226
Luthaf
closed
1 year ago
1
Add example of how to use rascaline-torch
#225
Luthaf
opened
1 year ago
0
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