rascaline
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Luthaf
Computing representations for atomistic machine learning
This was left out of #200 but should be done at some point
All of the code infrastructure is there, but the user-side documentation is missing. If anyone want to give this a go, let me know!
It would be nice to provide functions to convert between atomic symbols and atomic number, than can then be used as selection with rascaline. Something like ```py selection = rascaline.species_selection("species_center",...
If the ctypes declarations in Python do not agree with the functions actually exported by the C API, strange and confusing errors might start to appear. In the best case,...
When computing a descriptor with `PowerSpectrum` from two frames that have different atomtypes i.e one with only an `H` and the other one only with an `O` the result can...
In the "First descriptor computation" section, we have intersphinx links to other packages documentation, but these links are missing in the "Property Selection" example. I'm not sure why, but this...
Type hints are useful for new users to understand what functions are doing and also help during the development because IDE's and linters can use this information to help the...
Recently there were some breaking equistore changes. Since a rascaline install only installs the equistore-core packages, I would be interested if we could add some logic to the setup.py file...
(opening a draft PR in case someone wants to help bring this to completion) This PR adds most of the bessel functions to rascaline, porting them from scipy/cephes. These functions...
---- :books: Documentation preview :books:: https://rascaline--184.org.readthedocs.build/en/184/
