Sergei Kliavinek

Bayesian optimization tutorial

2

In this PR I add an example of using Bayesian optimization for Power Spectrum. Most of the code is based on the first `librascal` example, I have not changed the...

Dead Kernel when passing an empty array to get_subset function

1

Hello everyone! Attempting to use `get_subset` function for `rascal.neighbourlist.structure_manager.AtomsList` with argument equal to [] causes Dead Kernel. Need to check the input data for this function

Cannot run Fortran test program while cross compiling

8

**Describe the bug** Dear developers, I am trying to use NVIDIA compilers to build Docker image on 2 platforms - amd64 and arm64. The build is done on Apple Silicon...

Transformer class for the property selection

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Hello, everyone! This PR is the first step in adding the 'Transformer' class to rascaline. The 'Transformer' class makes it easy to create a representation matrix when using some other...