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lanl / hippynn

python library for atomistic machine learning
https://lanl.github.io/hippynn/
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Interface fix #44

Closed bnebgen-LANL closed 8 months ago

bnebgen-LANL commented 8 months ago

Improved performance of Lammps interface by executing as float32

Forward compatible ASE interface fix by removing reference to ase.calculators.interface

fixed bug in targes.py using dtype instead of device

added remove_high_properties for ALF compatibility

bnebgen-LANL commented 8 months ago

Confirmed working.