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Fairchem - #94

Merged

miketynes merged 33 commits into

mainfrom

fairchem

Oct 6, 2026

Merged

Fairchem#94
miketynes merged 33 commits into
mainfrom
fairchem

Commits on Aug 21, 2026
- add fairchem/uma support
  miketynes
  committed
  95a9972
- remove gpu monitoring from reference dynamics
  miketynes
  committed
  2522229
- support fairchem in run_cascade_academy.py
  miketynes
  committed
  63b9236
- only pass threshold when relevant in auditor
  miketynes
  committed
  1e60b8c
Commits on Aug 24, 2026
- add evaluate calc, evaluate mace small against uma
  miketynes
  committed
  ca8c33f
Commits on Aug 25, 2026
- Mark trajectory failed and shut down DynamicsRunner on dynamics task exceptions
  miketynes
  committed
  a5a26bf
- Add model-version coloring to MAD plot and a UQ-vs-error plot
  miketynes
  committed
  739f69e
- Use discrete per-model-version legends instead of a continuous colormap
  miketynes
  committed
  4fe3f29
- Add cell-volume start-vs-end plot per trajectory
  miketynes
  committed
  81862f0
- Add notebook investigating ensemble member 2's training divergence
  miketynes
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  232f517
- Trainer safety (#89)
  miketynes
  authored
  a0a724d
- add workers arg
  miketynes
  committed
  d6b64d0
- fairchem cascade run
  miketynes
  committed
  755762d
- support ensembling in trainer testing scripts
  miketynes
  committed
  54be2e6
- Merge branch 'fairchem' of github.com:globus-labs/cascade into fairchem
  miketynes
  committed
  9e38c36
- Persist NPT/MTKNPT barostat/thermostat state across chunk boundaries (#91)
  miketynes
  authored
  c64f6d6
Commits on Aug 31, 2026
- add early stopping, audit reason
  miketynes
  committed
  af2d3e0
- early stopping in config
  miketynes
  committed
  0bceb87
- audit reason
  miketynes
  committed
  bd098c3
- add early stopping to task
  miketynes
  committed
  bca9ef3
- early stopping, crash handling
  miketynes
  committed
  423ec51
- add trajectory diverged to model
  miketynes
  committed
  d2147dd
- use REF_ keys
  miketynes
  committed
  a813767
- test REF_ keys
  miketynes
  committed
  9bc99ba
Commits on Sep 1, 2026
- add zero_grad, clipping, finite check to replay
  miketynes
  committed
  1553f61
Commits on Sep 22, 2026
- save params from reference runs; save init configs
  miketynes
  committed
  98d3de8
Commits on Oct 6, 2026
- add reference calcs to the db
  miketynes
  committed
  d07e018
- add finetune from reference script
  miketynes
  committed
  39fcc7e
- add results for runs
  miketynes
  committed
  73d1b1e
- add scripts
  miketynes
  committed
  32b7ffe
- add scripts
  miketynes
  committed
  99be29a
- manuscript runs
  miketynes
  committed
  749aafe
- Merge branch 'main' into fairchem
  miketynes
  authored
  0f82eec

Commits

Commits on Aug 21, 2026

Commits on Aug 24, 2026

Commits on Aug 25, 2026

Commits on Aug 31, 2026

Commits on Sep 1, 2026

Commits on Sep 22, 2026

Commits on Oct 6, 2026