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models: accept a local Fairchem checkpoint in batch mode - #39
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niklashoelter merged 2 commits intoSep 25, 2026
Merged
niklashoelter merged 2 commits into
niklashoelter merged 2 commits into
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_load_fairchem_torchsim called _verify_model_name_and_cache_dir before
branching on model_path. That helper raises when model_name is empty, so a
config supplying only a local checkpoint was rejected:
ValueError: Model name must be specified in the configuration
_load_fairchem_calculator checks model_path first and has no such problem, so
the same config optimized fine in sequential mode and failed in batch mode.
Resolve the name only on the branch that needs it, matching the ASE loader.
model_name is still required when no checkpoint is given -- deferring that to
FairChemModel would report it from somewhere much less obvious.
# Conflicts: # tests/models/test_fairchem.py
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_load_fairchem_torchsimcalled_verify_model_name_and_cache_dirbeforebranching on
model_path. That helper raises whenmodel_nameis empty, so aconfig supplying only a local checkpoint failed in batch mode with
while the same config optimized fine in sequential mode, because
_load_fairchem_calculatorchecksmodel_pathfirst. The name is now resolvedonly on the branch that needs it, matching the ASE loader.
model_nameisstill required when no checkpoint is given.
Tests: 3 new in
tests/models/test_fairchem.py. Full suite: 247 passed, 3 skipped.Touches the same test file as #5; whichever merges second needs a trivial
rebase.