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@r2stanton r2stanton commented Apr 14, 2025

This PR 1) migrates all files required for the PYSEQM interface, 2) adds documentation and type hinting for many of these files.

The PYSEQM example folder has a single node and multi node example file. The single node setup should work out of the box for an end user. There are also a couple of small miscellaneous changes, such as a small fix for how neighbors are counted in the neighbor list, and a file for an ArrayLike type so that we can clarify later on where/when to allow PyTorch vs Numpy tensors/arrays.

@r2stanton r2stanton merged commit 752872c into main Apr 14, 2025
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@r2stanton r2stanton deleted the pyseqm_interface branch May 14, 2025 15:29
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3 participants