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Published 20 hours ago • verified publisher icon Luthaf

bond environments: bond-atom neighbouring

Open liam-o-marsh opened this issue 1 year ago • 19 comments

the changes I talked about, split into three commits that can be reviewed separately

There's just one point where I know feedback is needed, it's for the new API for the systems. (specifically, the huge incoherence between pairs_per_species and triplets_per_species, that can be seen in the comments of the two methods)

:books: Documentation preview :books:: https://rascaline--240.org.readthedocs.build/en/240/

liam-o-marsh avatar Oct 03 '23 16:10 liam-o-marsh