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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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Add example of how to use rascaline-torch
#225
Luthaf
opened
1 year ago
0
Equistore was renamed to metatensor
#224
Luthaf
closed
1 year ago
1
Fix all warnings added with rustc 1.72.0
#223
Luthaf
closed
1 year ago
1
Bump minimal supported rust version to 1.64
#222
PicoCentauri
closed
1 year ago
1
Replace pair_id in neighbors list samples with the actual cell shift
#221
Luthaf
closed
12 months ago
3
Make Python PS torch compatible
#220
PicoCentauri
closed
1 year ago
4
Collect code coverage for the Torch code
#219
Luthaf
opened
1 year ago
0
Add samples/properties/keys selection to rascaline-torch
#218
Luthaf
closed
1 year ago
0
Add an example of how to use SystemBase
#217
Luthaf
closed
1 year ago
2
Allow cell matrix to have a negative determinant
#216
Luthaf
closed
1 year ago
4
`RascalError: internal error: matrix is not invertible` for Si decohesion frames.
#215
jwa7
closed
1 year ago
2
Add option to fill all species when computing `PowerSpectrum`
#214
PicoCentauri
closed
1 year ago
3
`PowerSpectrum` TensorMap can not be fully merged in a single block
#213
PicoCentauri
opened
1 year ago
2
General spliner class
#212
PicoCentauri
closed
12 months ago
2
Warn instead of erroring if center_contribution is given to SOAP radial integral
#211
Luthaf
closed
1 year ago
1
Run CI on windows
#210
Luthaf
closed
1 year ago
2
Split Python and Rust/C/C++ tests in CI
#209
Luthaf
closed
1 year ago
1
Newer Python version for upper bound CI test
#208
PicoCentauri
closed
1 year ago
0
Expose key selections to the C++ interface
#207
Luthaf
closed
1 year ago
3
Remove ununsed imports
#206
Luthaf
closed
1 year ago
1
Implementation of register_autograd to recreate autograd graph without recomputation
#205
agoscinski
closed
1 year ago
2
Enable splines for LODE
#204
PicoCentauri
closed
1 year ago
2
Allow to extract the list of cutoffs from a calculator
#203
Luthaf
closed
1 year ago
1
Some consistency improvements to splining
#202
PicoCentauri
closed
1 year ago
3
Bump minimal Rustc version to 1.63
#201
Luthaf
closed
1 year ago
1
Move and cleanup the code for rascaline-torch
#200
Luthaf
closed
1 year ago
2
Multiple improvements to prepare for rascaline-torch moving day
#199
Luthaf
closed
1 year ago
1
Prepare for multiple Python packages
#198
Luthaf
closed
1 year ago
1
Will a new rascaline install overwrite an existing equistore-core installation?
#197
bananenpampe
closed
2 months ago
2
Allow for float exponentials in willatts radial scaling function
#196
bananenpampe
closed
1 year ago
2
Re-organize the tests to match equistore structure
#195
Luthaf
closed
1 year ago
1
Update equistore
#194
Luthaf
closed
1 year ago
1
Improve CI
#193
Luthaf
closed
1 year ago
1
Update Python bindings, port tests to Pytest
#192
Luthaf
closed
1 year ago
2
Update infrastructure: cmake updates
#191
Luthaf
closed
1 year ago
2
Helper functions for species selection/conversion
#190
Luthaf
opened
1 year ago
0
Update infrastructure to match equistore
#189
Luthaf
closed
1 year ago
0
Update equistore-core to 3bced4c
#188
Luthaf
closed
1 year ago
2
Ensure we always can evaluate the splines exactly at the cutoff
#187
Luthaf
closed
1 year ago
1
Fix positions gradients of SOAP PS with more than two species
#186
Luthaf
closed
1 year ago
1
Added cg_utils to Rascaline
#185
ecignoni
closed
11 months ago
5
Added doc explanation on rotation equivariant features
#184
ecignoni
opened
1 year ago
2
Added Clebsch-Gordan coefficients in Rascaline plus Explanation page in Docs
#183
ecignoni
closed
1 year ago
0
Misc small improvements
#182
Luthaf
closed
1 year ago
1
Update equistore, using a full repo archive
#181
Luthaf
closed
1 year ago
1
Small improvements to SystemBase
#180
Luthaf
closed
1 year ago
1
Update to the latest equistore
#179
Luthaf
closed
1 year ago
1
Clebsch-Gordan utils
#178
agoscinski
closed
9 months ago
0
Missing intersphinx links to other packages in how-to tutorials
#177
Luthaf
opened
1 year ago
3
Fixing scikit-cosmo
#176
rosecers
closed
1 year ago
4
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