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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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Fixing scikit-cosmo
#176
rosecers
closed
1 year ago
4
Add self pairs to NeighborList calculator
#175
rosecers
closed
1 year ago
4
Allow computing splines exactly at the largest point
#174
Luthaf
closed
1 year ago
2
'index out of bounds: the len is 41 but the index is 41', rascaline/src/math/splines.rs:229:26
#173
ThorbenF
closed
1 year ago
6
Improve usage of C library from installed Python package
#172
Luthaf
closed
1 year ago
1
Better spline generator
#171
frostedoyster
closed
1 year ago
1
Do not include equistore in python wheels
#170
Luthaf
closed
1 year ago
3
Small bug in documentation
#169
rosecers
closed
1 year ago
4
in the doc scikit-cosmo should be repalced with scikit-matter
#168
DavideTisi
closed
1 year ago
0
Move the job posting RTD link to a separate workflow
#167
Luthaf
closed
1 year ago
1
Use manylinux_2010 to build wheels
#166
Luthaf
closed
1 year ago
1
Integrate with the new version of equistore
#165
Luthaf
closed
1 year ago
4
How-to on explaining what each calculator is doing
#164
PicoCentauri
opened
1 year ago
0
Use ReadtheDocs action for posting link to PR docs
#163
PicoCentauri
closed
1 year ago
1
Type hints for Python functions
#162
PicoCentauri
opened
1 year ago
1
Naming of gradients
#161
agoscinski
closed
2 months ago
2
Rascaline wrapper for a Clebsch–Gordan functions
#160
PicoCentauri
closed
1 year ago
1
Added more details on meta data and gradient calculations
#159
PicoCentauri
closed
1 year ago
5
Python function for general Power Spectrum
#158
PicoCentauri
closed
1 year ago
6
Please B028 linter
#157
PicoCentauri
closed
1 year ago
3
FPS sample selection in the tutorial
#156
SanggyuChong
opened
1 year ago
3
Use glibc==2.28, rust==1.59, update GH actions and use py3.10 in CI
#155
PicoCentauri
closed
1 year ago
2
Add an AtomicComposition calculator
#154
PicoCentauri
closed
1 year ago
7
Port bessel functions from scipy
#153
Luthaf
opened
1 year ago
5
Add BSD-3 LICENSE file
#152
PicoCentauri
closed
1 year ago
2
Change the order of samples in spherical exansion by pair
#151
Luthaf
closed
1 year ago
3
Update to latest equistore
#150
Luthaf
closed
1 year ago
2
Improve SphericalExpansionByPair
#149
Luthaf
opened
1 year ago
0
Add basic linting to prevent commiting debug code in rust
#148
Luthaf
closed
1 year ago
3
Add a pair-by-pair SOAP spherical expansion calculator
#147
Luthaf
closed
1 year ago
4
Reduce the number of equistore access in spherical expansion
#146
Luthaf
closed
1 year ago
2
Use tox major version as additional key for cache
#145
PicoCentauri
closed
1 year ago
2
Spherical Bessel functions from scipy
#144
frostedoyster
opened
1 year ago
3
Add how_to on the keys selection
#143
hurricane642
closed
1 year ago
4
Add support for selected_keys in the C++ API
#142
Luthaf
closed
1 year ago
0
LODE `potential_exponent` for 6 < p < 10
#141
PicoCentauri
closed
1 year ago
6
Provide pre-computed splines for the radial integrals
#140
frostedoyster
closed
1 year ago
5
Adding a conversion function for other packages
#139
rosecers
closed
9 months ago
4
Fix multiple leftover TODOs
#138
Luthaf
closed
1 year ago
2
Transformer class for the property selection
#137
hurricane642
opened
1 year ago
7
Transformer for systematic property selection.
#136
hurricane642
closed
1 year ago
1
Merge LODE in master 🎉
#135
Luthaf
closed
1 year ago
3
Added selected_keys option to the compute function to allow manual selection of blocks for calculation
#134
hurricane642
closed
1 year ago
4
Fix potential exponents >1 for LODE
#133
PicoCentauri
closed
1 year ago
3
Refactor SphericalHarmonicsCache and RadialIntegralCache out of the spherical expansion code
#132
Luthaf
closed
1 year ago
3
Add a neighbor list calculator
#131
Luthaf
closed
1 year ago
11
Add intersphinx link to skcosmo
#130
PicoCentauri
closed
1 year ago
2
Infrastructure Updates
#129
PicoCentauri
closed
1 year ago
1
Update equistore
#128
Luthaf
closed
1 year ago
1
Render How-to guides using Sphinx galleries
#127
PicoCentauri
closed
1 year ago
1
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