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Luthaf / rascaline

Computing representations for atomistic machine learning
https://luthaf.fr/rascaline/
BSD 3-Clause "New" or "Revised" License
44 stars 13 forks source link

Expose key selections to the C++ interface #207

Closed Luthaf closed 1 year ago

Luthaf commented 1 year ago

Fix #142, will be used in #200

:books: Documentation preview :books:: https://rascaline--207.org.readthedocs.build/en/207/

github-actions[bot] commented 1 year ago

Here is a pre-built version of the code in this pull request: wheels.zip, you can install it locally by unzipping wheels.zip and using pip to install the file matching your system

Luthaf commented 1 year ago

The first commit update our compilation target from C++11 to C++17, which should be supported by every compiler we care about (Debian stable, ubuntu 20.04, macOS, MSVC >2019, …)

Luthaf commented 1 year ago

I find the name selected_keys a bit confusing, since this is a set of keys that can also extend the descriptor while the word "select" has this connotation of filtering, but for that it is too late.

The same is true for selected_samples and selected_properties. I'm not against renaming these options, but I could not find a nicer name at the time