select configs with CUR of per-atom descriptors

libAtoms / workflow

python workflow toolkit

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select configs with CUR of per-atom descriptors #10

Open bernstei opened 2 years ago

bernstei commented 2 years ago

Add functions to wfl.select_configs.by_descriptor to select configs based on per-atom descriptors, rather than global (per-config) ones. Requires version of prep_descs_and_exclude that extracts per-atom descriptors (from Atoms.arrays), and version of CUR_conf_global that figures out indexing from CUR-selected per-atom descriptors to corresponding configs.

gelzinyte commented 1 year ago

I have implemented per-environment CUR (if environment in config is selected by CUR, the whole config is selected), so will open a PR.

To note

consider other CUR implementation, e.g. dscribe.
how to deal/test the nesting structure (other selection functions too).