Code

FM-v4 branch into main#752

Code

Merged

misko merged 101 commits intomainFAIR-Chem/fairchem:mainfrom fm-v4FAIR-Chem/fairchem:fm-v4Copy head branch name to clipboardAug 21, 2024

+187-63

Commits

Commits on Aug 24, 2023

• Update BalancedBatchSampler to use datasets' data_sizes method

  Show description for ae4add3
  nimashoghi

  committed
  ae4add3

• Remove python 3.10 syntax

  nimashoghi

  committed
  01fe2b4

• Documentation

  nimashoghi

  committed
  2bf8213

Commits on Aug 28, 2023

• Added set_epoch method

  

  Nima Shoghi

  committed
  7ba5b8a

Commits on Aug 30, 2023

• Format

  

  Nima Shoghi

  committed
  a367d1e

• Changed "resolved dataset" message to be a debug log to reduce log spam

  

  Nima Shoghi

  committed
  46e3c57

Commits on Mar 16, 2024

• Minor changes to support multitask

  abhshkdz

  committed
  87714f5

Commits on Apr 5, 2024

• add in pickle data set; add in stat functions for combining mean and variance

  misko

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  3105359

Commits on Apr 8, 2024

• checksums for equiformer

  misko

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  e170f53

Commits on Apr 16, 2024

• detach compute metrics and add checksum function for linear layer

  misko

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  3ea4dc4

• Merge branch 'main' into fm-v2-pickle

  misko

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  bbda257

• change name to dataset_configs

  misko

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  102667f

Commits on Apr 18, 2024

• add seed option

  misko

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  2c571fd

• remove pickle dataset

  misko

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  319a597

• remove pickle dataset

  misko

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  d1f2ccf

Commits on Apr 23, 2024

• add experimental datatransform to ase_dataset

  misko

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  1e7548d

Commits on Apr 30, 2024

• update with main

  lbluque

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  845bce3

• clean up batchsampler and tests

  lbluque

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  86da069

Commits on May 1, 2024

• base dataset class

  lbluque

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  ff628dd

• move lin_ref to base dataset

  lbluque

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  122197f

• inherit basedataset for ase dataset

  lbluque

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  fb4ce16

Commits on May 3, 2024

• filter indices prop

  lbluque

  committed
  c9e1759

Commits on May 6, 2024

• updated import for ase dataset

  wood-b

  committed
  85b8ab9

• Merge branch 'fm-v3' of github.com:Open-Catalyst-Project/ocp into fm-v3

  wood-b

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  e227de3

• added create_dataset fn

  wood-b

  committed
  95d3e6f

Commits on May 7, 2024

• yaml load fix

  lbluque

  committed
  b6c640e

• create dataset function instead of filtering in base

  lbluque

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  7fa1904

• remove filtered_indices

  lbluque

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  04c96bf

Commits on May 8, 2024

• make create_dataset and LMDBDatabase importable from datasets

  lbluque

  committed
  ea35b57

• create_dataset cleanup

  lbluque

  committed
  dc98285

• test create_dataset

  lbluque

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  2339916

Commits on May 10, 2024

• use metadata.natoms directly and add it to subset

  lbluque

  committed
  9b58cc7

• use self.indices to handle shard

  lbluque

  committed
  63c03fc

Commits on May 14, 2024

• rename _data_sizes

  lbluque

  committed
  76322aa

• merge with main-legacy

  lbluque

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  0e7e4a8

Commits on May 15, 2024

• merge with main-legacy + no more data_sizes

  lbluque

  committed
  bb41b13

• fix Subset of metadata

  lbluque

  committed
  b4e22bc

• fix up to be mergeable

  misko

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  a6cc2c2

• merge in monorepo

  misko

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  7033d10

Commits on May 16, 2024

• small fix for import and keyerror

  misko

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  899a227

Commits on May 17, 2024

• minor change to metadata, added full path option

  wood-b

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  29b6e68

Commits on May 18, 2024

• Merge branch 'main' into balanced-batch-sampler+base-dataset

  wood-b

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  f9b15cd

• import updates

  wood-b

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  dc59f96

• Merge branch 'balanced-batch-sampler+base-dataset' into fm-v4

  wood-b

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  505cc24

Commits on May 19, 2024

• minor fix to base dataset

  wood-b

  committed
  44234b7

• skip force_balance and seed

  misko

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  63348fd

Commits on May 20, 2024

• adding get_metadata to base_dataset

  wood-b

  committed
  45a2b4a

• implement get_metadata for datasets; add tests for max_atoms and balanced partitioning

  misko

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  64b8df2

• merge in basedataset branch

  misko

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  fec7fc7

Commits on May 21, 2024

• a[:len(a)+1] does not throw error, change to check for this

  misko

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  80fea27

• Merge branch 'balanced-batch-sampler+base-dataset' into fm-v4

  misko

  committed
  80c8e6b

Commits on May 22, 2024

• bug fix for base_dataset

  wood-b

  committed
  f4910bc

Commits on May 28, 2024

• max atoms branch

  misko

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  e93e73f

• fix typo

  misko

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  883a15f

• Merge branch 'max_atoms' into fm-v4

  misko

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  e58a53a

Commits on May 30, 2024

• do pbc per system

  misko

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  9b87082

Commits on May 31, 2024

• add option to use single system pbc

  misko

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  d8cf857

• add multiple mapping

  misko

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  061abf9

• merge

  misko

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  0b3f9fe

• Merge branch 'fm-v4-add-multiple-mapping' into fm-v4

  misko

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  5277b4f

• lint and github workflow fixes

  misko

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  18c15f8

Commits on Jun 1, 2024

• track parent checkpoint for logger grouping

  mshuaibii

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  fb24889

Commits on Jun 4, 2024

• add generator to basedataset

  misko

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  57a2eaf

• Merge branch 'fm-v4' of github.com:Open-Catalyst-Project/ocp into fm-v4

  misko

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  870fd22

Commits on Jun 5, 2024

• check path relative to yaml file

  misko

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  e50120d

Commits on Jun 11, 2024

• add load and exit flag to base_trainer

  misko

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  2e557ad

Commits on Jun 12, 2024

• add in merge mean and std code to utils

  misko

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  7ef4aec

Commits on Jun 21, 2024

• add log when passing through mean or computing; check other paths for includes

  misko

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  20e62b5

Commits on Jun 27, 2024

• add qos flag

  misko

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  87869b6

• use slurm_qos instead of qos

  misko

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  0850f34

Commits on Jul 1, 2024

• fix includes

  misko

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  75b7e9e

Commits on Jul 2, 2024

• fix set init

  misko

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  49dfca7

• merge main

  rayg1234

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  94f6ce1

• Merge remote-tracking branch 'origin/main' into fm-v4

  rayg1234

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  e10575c

Commits on Jul 16, 2024

• adding new notebook for using fairchem models with NEBs without CatTSunami enumeration (#764)

  Show description for 5743a59
  brookwander

  authored
  5743a59

• merge main

  rayg1234

  committed
  4880d0c

Commits on Jul 19, 2024

• Merge branch 'main' into fm-v4

  mshuaibii

  authored
  692147d

Commits on Jul 25, 2024

• Merge remote-tracking branch 'origin/main' into fm-v4

  rayg1234

  committed
  881890e

Commits on Aug 2, 2024

• Merge branch 'main' into fm-v4

  misko

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  f284190

• merge

  misko

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  ed0e936

Commits on Aug 5, 2024

• merge main

  misko

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  25327b0

Commits on Aug 6, 2024

• Merge branch 'balanced-batch-sampler+base-dataset' into fm-v4

  misko

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  089de08

• remove files with diff whitespace

  misko

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  8be3c78

Commits on Aug 9, 2024

• Merge branch 'main' into fm-v4

  misko

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  14a073b

Commits on Aug 12, 2024

• add resolution flag to escn

  misko

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  7a71c46

• Merge branch 'add_resolution_flag_to_escn' into fm-v4

  misko

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  2aca348

• try to revert oxides

  misko

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  371eb31

• revert typing

  misko

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  a23434c

• remove white space

  misko

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  f11ac5e

Commits on Aug 13, 2024

• extra line never reached

  misko

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  8951360

• move out of fmv4 into dev

  misko

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  67229dc

• Merge branch 'main' into fm-v4

  misko

  authored
  b031719

• move avg num nodes

  misko

  committed
  fc269b8

Commits on Aug 14, 2024

• Merge branch 'main' into fm-v4

  rayg1234

  committed
  039f9e6

• Merge branch 'main' into fm-v4

  misko

  authored
  3ec098c

Commits on Aug 20, 2024

• Merge remote-tracking branch 'origin' into fm-v4

  rayg1234

  committed
  21eecd4

• optional import from experimental

  misko

  committed
  f3e1c38

• fix lint

  misko

  committed
  f2302bf

• add comments, refactor common trainer args in a single dictionary

  misko

  committed
  69648fb

• add comments, refactor common trainer args in a single dictionary

  misko

  committed
  0b4c5ee

Commits on Aug 21, 2024

• remove parent

  misko

  committed
  07efac0