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orbmol configs: name the arch for the :custom smoke-test leg - #231
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The weights= leg borrows the first fetched family checkpoint (declaration order: orbmol-v1-conservative) and reloads its weights through setup_from_path, whose default arch is orbmol-v2. The v2 energy head has 257 input columns against v1's 256, so the leg failed on Frontier with 'size mismatch for heads.energy.mlp.NN-0.weight' (2026-08-24 run). A VERIFY_KWARGS entry keyed by the :custom id selects the matching loader for the leg only; users still pass arch= for their own weights. Co-Authored-By: Claude Fable 5.1 <noreply@anthropic.com>
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Problem
The smoke-test's
weights=leg (#200, #204) borrows the first fetched same-family checkpoint inCHECKPOINTSorder and reloads its weights throughsetup_from_path. Fororbmolthat baseline isorbmol-v1-conservative, butsetup_from_pathdefaults toarch="orbmol-v2". The v2 energy head has 257 input columns (the CoulombModule adds one) against v1's 256, so the leg fails:Seen on Frontier's 2026-08-24 run (
orbmol:customred on the Almanac since). Both theamd_configsandnvidia_configscopies have the same default.Fix
Add a
VERIFY_KWARGSentry keyed by the:customid, which the leg already falls back to (setup_kwargs={}→verify_kwargs_for), naming the loader that matches the borrowed weights. Users passing their own weights still choosearch=per call; nothing else changes.Verification
On Frontier login03, 2026-09-29, after appending the same block to the deployed env files:
tests/sample_configsandtests/verify/test_verify_kwargs.py: 166 passed.🤖 Generated with Claude Code