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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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Update equistore
#128
Luthaf
closed
1 year ago
1
Render How-to guides using Sphinx galleries
#127
PicoCentauri
closed
1 year ago
1
Collect code coverage
#126
Luthaf
closed
1 year ago
4
Allow requesting more samples in spherical expansion
#125
Luthaf
closed
1 year ago
1
Fix a couple of typos in CONTRIBUTING.rst
#124
Luthaf
closed
1 year ago
1
Lode center contribution and Madelung tests
#123
PicoCentauri
closed
1 year ago
3
infinite loop for cutoff=0.0 from python interface
#122
PicoCentauri
closed
1 year ago
1
Fix features selection for power spectrum
#121
Luthaf
closed
1 year ago
5
Use tox for building docs
#120
PicoCentauri
closed
1 year ago
2
Added tutorials for new users
#119
PicoCentauri
closed
1 year ago
11
Update CI
#118
Luthaf
closed
1 year ago
3
Extract the spline code into a standalone module
#117
Luthaf
closed
1 year ago
1
Added how-to on the topics feature selection and sample selection
#116
hurricane642
closed
1 year ago
7
Add Tutorial for new users
#115
PicoCentauri
closed
1 year ago
1
Added digamma and hyp2f1 functions
#114
PicoCentauri
closed
1 year ago
4
Fixed some typos
#113
salman-shah2022
closed
1 year ago
1
Restructure documentation
#112
PicoCentauri
closed
1 year ago
4
Added comment for gamma calculations
#111
PicoCentauri
closed
1 year ago
1
Added contribution guidelines
#110
PicoCentauri
closed
1 year ago
1
Show all available python calculators
#109
PicoCentauri
closed
1 year ago
1
Tabulated pair functions calculator
#108
Luthaf
opened
1 year ago
5
Set SONAME on linux for rascaline-c-api
#107
Luthaf
closed
1 year ago
1
LODE todos
#106
PicoCentauri
closed
1 year ago
0
SOAP cell gradients are now actual cell gradients
#105
Luthaf
closed
1 year ago
6
Update equistore to recent version
#104
Luthaf
closed
1 year ago
1
Provide pre-computed splines for the radial integrals
#103
frostedoyster
closed
1 year ago
7
Read the docs deploy
#102
PicoCentauri
closed
2 years ago
7
Generate docs of PRs
#101
PicoCentauri
closed
2 years ago
1
Re-enable C++ API documentation
#100
Luthaf
closed
2 years ago
4
Move python version check to setup.cfg
#99
PicoCentauri
closed
2 years ago
0
Full LODE implementation
#98
Luthaf
closed
1 year ago
10
Implement projection of k-vectors to nlm
#97
Luthaf
closed
2 years ago
1
Structure factors
#96
PicoCentauri
closed
2 years ago
0
Refactor the SOAP radial integral
#95
Luthaf
closed
2 years ago
2
Also install equistore.hpp from cmake
#94
Luthaf
closed
2 years ago
0
Re-enable the C++ API for rascaline
#93
Luthaf
closed
2 years ago
0
Fix formatting for flake8
#92
Luthaf
closed
2 years ago
0
Make sure the central atom is considered it's own neighbor in spherical expansion
#91
Luthaf
closed
2 years ago
1
Center contributions and/or coefficients for (l,m)=(0,0) disagree with librascal and pyLODE
#90
kvhuguenin
closed
2 years ago
1
Manage the equistore/serialization feature
#89
Luthaf
closed
2 years ago
0
Implemenet k-vector computation
#88
PicoCentauri
closed
2 years ago
4
Include developement info (x.y.z.devXXX) in the Python version
#87
Luthaf
closed
2 years ago
0
Add examples/tutorials doing sample and feature selection
#86
Luthaf
opened
2 years ago
1
Remove python/tests/__init__.py
#85
Luthaf
closed
2 years ago
0
Build wheels on CI
#84
Luthaf
closed
2 years ago
0
Fix doc building and make sure sphinx warnings are treated as errors
#83
Luthaf
closed
2 years ago
1
Radial spectrum
#82
DavideTisi
closed
2 years ago
2
Cell gradients
#81
Luthaf
closed
2 years ago
6
Update to the 2021 rust edition
#80
Luthaf
closed
2 years ago
0
Add a Symmetric Eigen decomposition, remove dependency on nalgebra
#79
Luthaf
closed
2 years ago
0
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