Initial support for FAIRChem calculator#76

Merged

h-walk merged 8 commits intomainfrom

Mar 23, 2026

Commits on Feb 25, 2026

Initial support for FAIRChem calculator
Paul Zeiger
committed
Removed cache_dir argument as it is easier to set the FAIRCHEM_CACHE_DIR environment variable
Paul Zeiger
committed
added inference settings option to FAIRChemMDCalculator
Paul Zeiger
committed

Commits on Mar 12, 2026

Set random number generator explicitly to workaround limitation in FAIRChem potential, which sets the seed for the global numpy rng to 41.
Paul Zeiger
committed
Fixed units of friction in Langevin thermostat
Paul Zeiger
committed
Added rng and correct units also to Langevin() call in run_production()
Paul Zeiger
committed

Commits on Mar 23, 2026