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lanl / hippynn

python library for atomistic machine learning
https://lanl.github.io/hippynn/
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Adjustments to ase_interface: #29

Closed bnebgen-LANL closed 1 year ago

bnebgen-LANL commented 1 year ago

Added skin to cutoff since ASE neighborlist is only safe to skin-cutoff Removed Calculator.interface in ase calculator, which is no longer used