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Commits on Feb 23, 2022

• Update `conditional_grad` decorator to use `functools.wraps` on the original function (#326)

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  nimashoghi

  and

  abhshkdz

  authored
  fe9998e

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• Bugfix in PyG 2 support for data objects (#327)

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  nimashoghi

  authored
  b366f93

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Commits on Feb 14, 2022

• Log unused parameter names on DDP errors (#317)

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  3 peopleauthored
  3027eaf

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• Updates `RandomRotate` to return correct rotation matrices following PyG bugfix (#325)

  abhshkdz

  authored
  2bac7ab

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• add universal dataset reader (#310)

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  mshuaibii

  authored
  f4e4e75

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Commits on Feb 10, 2022

• decorator direct force bugfix (#323)

  mshuaibii

  authored
  7a9ae3d

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Commits on Feb 2, 2022

• PyTorch 1.9.0 (#322)

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  mshuaibii

  authored
  dadc0fd

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Commits on Feb 1, 2022

• Added support for PyTorch Geometric 2.0's updated Data format (#316)

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  Nima Shoghi

  and

  mshuaibii

  authored
  c708ebb

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• demjson env fix (#321)

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  mshuaibii

  authored
  251cbdd

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Commits on Jan 21, 2022

• remove ipynb from language stats (#318)

  mshuaibii

  authored
  599ba4f

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Commits on Jan 11, 2022

• CCAI OCP Tutorial (#314)

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  mshuaibii

  authored
  2ffe8bc

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Commits on Dec 17, 2021

• no-pbc gemnet support (#311)

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  mshuaibii

  authored
  2d944b8

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Commits on Dec 14, 2021

• Speedup relaxations and support for resuming relaxations (#309)

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  anuroopsriram

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  ae6cf26

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Commits on Dec 6, 2021

• Adds SpinConv, GemNet-dT checkpoints trained on S2EF-2M (#308)

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  abhshkdz

  authored
  79d6745

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Commits on Dec 1, 2021

• Fixed logger_project config not working (#301)

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  nimashoghi

  and

  mshuaibii

  authored
  cdbf107

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Commits on Nov 22, 2021

• hotfix: turn otf_graph True for OCPCalc (#306)

  AdeeshKolluru

  authored
  bc04a90

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Commits on Nov 16, 2021

• OCPCalc Update: uses otf_graph by default and takes in dictionary as well (#304)

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  AdeeshKolluru

  and

  mshuaibii

  authored
  aa8e44d

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Commits on Nov 15, 2021

• swap checksums (#303)

  mshuaibii

  authored
  4f0847b

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• change circle resource class (#305)

  mshuaibii

  authored
  ff96c10

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Commits on Oct 21, 2021

• Evaluates relaxations and IS2R* metrics during S2EF training (#299)

  abhshkdz

  authored
  9f97a6a

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Commits on Oct 19, 2021

• Added modified K-hot elemental embeddings from QMOF CGCNN repo (QMOF_KHOT_EMBEDDINGS) (#296)

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  EricMusa

  authored
  68fda47

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• Updated OCPCalculator to not require config and data paths (#297)

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  AdeeshKolluru

  and

  mshuaibii

  authored
  6212592

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Commits on Oct 18, 2021

• Loads checkpoint cleanly for non DDP checkpoint and parallelized inference (#295)

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  AdeeshKolluru

  authored
  2de612f

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• changed default trainer to energy (#298)

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  AdeeshKolluru

  and

  mshuaibii

  authored
  458da25

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Commits on Oct 6, 2021

• add data-path arg to download script (#294)

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  mshuaibii

  authored
  1044e31

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Commits on Sep 30, 2021

• remove obsolete checkpoint (#291)

  mshuaibii

  authored
  d46bbbd

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• bugfix loading best_checkpoint.pt (#289)

  mshuaibii

  authored
  f34a0af

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Commits on Sep 29, 2021

• update oc20 data mapping (#288)

  mshuaibii

  authored
  89d5438

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Commits on Sep 26, 2021

• Fix shared parameter gradient scaling (#283)

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  Johannes Klicpera

  and

  abhshkdz

  authored
  3e6a819

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Commits on Sep 23, 2021

• missing device definition (#285)

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  mshuaibii

  and

  abhshkdz

  authored
  a290197

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Commits on Sep 21, 2021

• explicit cpu map (#282)

  mshuaibii

  authored
  c54a870

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Commits on Sep 20, 2021

• Adds download link to the challenge dataset (#281)

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  abhshkdz

  authored
  0f70b92

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Commits on Sep 18, 2021

• Correctly calculate distributed loss average (#269)

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  Johannes Klicpera

  and

  abhshkdz

  authored
  ef98b27

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• Fix radius_graph_pbc's 1 unit cell assumption (#268)

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  Johannes Klicpera

  and

  abhshkdz

  authored
  d6529b8

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Commits on Sep 16, 2021

• challenge submission script (#279)

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  mshuaibii

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  abhshkdz

  authored
  fe1879b

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