Code

Unified OCP Trainer#520

Code

Merged

mshuaibii merged 67 commits intomainFAIR-Chem/fairchem:mainfrom ocp_trainerFAIR-Chem/fairchem:ocp_trainerCopy head branch name to clipboardJan 5, 2024

+4,727-10,088

Commits

Commits on Jul 18, 2023

• initial single trainer commit

  mshuaibii

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  9599f42

• more general evaluator

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  68afdeb

• backwards tasks

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  3c62f4a

• debug config

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  569375c

• predict support, evaluator cleanup

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  2e284cc

• cleanup, remove hpo

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  ba97e97

• loss bugfix, cleanup hpo

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  8af0f90

• backwards compatability for old configs

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  d452675

• backwards breaking fix

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  adba02c

• eval fix

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  8bac184

• remove old imports

  

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  4961bb1

• default for get task metrics

  

  janiceblue

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  99eb482

• rebase cleanup

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Commits on Jul 19, 2023

• config refactor support

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  448c567

• Merge branch 'main' into ocp_trainer

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• black

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  15fdc56

Commits on Jul 20, 2023

• reorganize free_atoms

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• output config fix

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  eacd66b

• config naming

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  024bc86

Commits on Jul 21, 2023

• support loss mean over all dimensions

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• config backwards support

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  0a7d815

Commits on Jul 25, 2023

• equiformer can now run

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  committed
  73fba56

Commits on Jul 26, 2023

• add example equiformer config

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  efd956d

Commits on Jul 27, 2023

• handle arbitrary torch loss fns

  mshuaibii

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Commits on Aug 1, 2023

• correct primary metric def

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  0bd8935

• update s2ef portion of OCP tutorial

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  ac13093

Commits on Aug 9, 2023

• add type annotations

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  929c2fb

• cleanup

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  f7b76ec

• Type annotations

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  55e71b3

• Abstract out _get_timestamp

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  4b5e2a0

Commits on Aug 31, 2023

• don't double ids when saving prediction results

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  32ef93c

Commits on Sep 7, 2023

• clip_grad_norm should be float

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  18f77dc

Commits on Oct 27, 2023

• Merge branch 'main' into ocp_trainer

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  49076b5

• model compatibility

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  c1d06aa

• evaluator test fix

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  7fa3870

• lint

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  4371bfa

• remove old models

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  1abf998

Commits on Nov 2, 2023

• pass calculator test

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  8395a3a

Commits on Nov 3, 2023

• remove DP, cleanup

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  a49bb4a

• remove comments

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  1f5a6be

• eqv2 support

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  72a90d7

• Merge branch 'main' into ocp_trainer

  mshuaibii

  authored
  396c1e7

• odac energy trainer merge fix

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  2a82f56

Commits on Nov 6, 2023

• is2re support

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  843fbbd

• cleanup

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  4566c23

• config cleanup

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  92336ec

Commits on Nov 7, 2023

• oc22 support

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  371ad84

• introduce collater to handle otf_graph arg

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  de2a6ad

• organize methods

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  5df5120

• include parent in targets

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  2f793a8

• shape flexibility

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  26179df

Commits on Nov 8, 2023

• cleanup debug lines

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  cc6c6c2

• cleanup

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  d2bdc6e

Commits on Nov 14, 2023

• normalizer bugfix for new configs

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  9984ae7

Commits on Nov 17, 2023

• calculator normalization fix, backwards support for ckpt loads

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  d278b6e

Commits on Dec 11, 2023

• New weight_decay config -- defaults in BaseModel, extendable by others (e.g. EqV2)

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  caf611f

• Doc update

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  e7e2282

• Throw a warning instead of a hard error for optim.weight_decay

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  af06723

• EqV2 readme update

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  ccda09f

• Config update

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  e11dba6

Commits on Dec 20, 2023

• don't need transform on inference lmdbs with no ground truth

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  9f86d2e

Commits on Jan 4, 2024

• Merge branch 'main' into ocp_trainer

  mshuaibii

  committed
  54d606e

• remove debug configs

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  e8c1c6f

• ocp-2.0 example.yml

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  d3d7e1c

• take out ocpdataparallel from fit.py

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  ddac40a

Commits on Jan 5, 2024

• linter

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• update tutorials

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