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metatensor / featomic

Computing representations for atomistic machine learning
http://metatensor.github.io/featomic/
BSD 3-Clause "New" or "Revised" License
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Update to metatensor-torch v0.6.0 #338

Closed Luthaf closed 2 weeks ago

Luthaf commented 2 weeks ago

This adds a pbc argument to System (for now only all True or all False is supported) and a strict option to the neighbor list. We request non-strict NL since we will make a copy & re-filter the neighbor lists anyway.

📚 Documentation preview 📚: https://rascaline--338.org.readthedocs.build/en/338/

github-actions[bot] commented 2 weeks 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