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Icml push #102

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FNTwin wants to merge 64 commits intomainvalence-labs/OpenQDC:mainfrom icml_pushvalence-labs/OpenQDC:icml_pushCopy head branch name to clipboard

+3,460-674

Commits

Commits on Jun 26, 2024

• Updated gitignore

  

  FNTwin

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  eed4278

• 1St implementation zarr reading

  

  FNTwin

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  c6df5c1

• working zarr download

  

  FNTwin

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  c80f431

• VQM24

  

  FNTwin

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  b0a1833

• protein fragments + alchemy

  

  FNTwin

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  8e88e13

• bunch of datasets

  

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  238342f

• QM8

  

  FNTwin

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  1ab09ea

• QM7 QM7b QM9

  

  FNTwin

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  ea59515

Commits on Jun 30, 2024

• WIP

  

  FNTwin

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  0c60be6

Commits on Jul 8, 2024

• Add Memmap and Zarr dataset types

  

  FNTwin

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  b221f72

Commits on Jul 9, 2024

• Dataset structure factory

  

  FNTwin

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  d031b13

• QM7X patch, fixes + donwload cli WIP for gs

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  d2ecb2b

• Fixes

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  31c0b1c

• if mistake

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  dd7ae10

Commits on Jul 10, 2024

• Waterclusters preprocessing

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  dba3607

• Docstrings+type hinting of various methods

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  e44281f

• Mkdocs docstrings google + import dataset

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• black .

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  2a186fc

• WIP

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  e5d5e9b

Commits on Jul 11, 2024

• WIP docs

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  f0141ed

• Docs versioning and mike

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  844e48c

• CLI docs

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  8abb1b7

• CLI formatting

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  bbe9f3a

• Updated docstrings

  shenoynikhil

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  48effde

Commits on Jul 12, 2024

• added more docstrings

  shenoynikhil

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  802881e

• added docstrings for ani

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  4bdab0c

• Added des dataset docstrings

  shenoynikhil

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  8a15ab4

• Updated l7 and splinter

  shenoynikhil

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  d3d6eb3

• License + docs + docstrings for ProteinFr, WtrCls, ScanWtr

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  dac9308

• Merge branch 'tags' into docstring-addn

  shenoynikhil

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  7d74de1

• added metcalf

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  2fa43b2

• Added qm9 and x40

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  ddd0509

• Normalization entry doc, regressor API

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  3fc5c7d

• pre-commit change

  shenoynikhil

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  e59192f

• circular import removal for tests

  FNTwin

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  44fcf16

• fix pre-commit

  shenoynikhil

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  a86b070

• Merge remote-tracking branch 'origin/tags' into docstring-addn

  shenoynikhil

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  98ebb91

Commits on Jul 15, 2024

• Iterator, better docs, storage view

  FNTwin

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  0e95e17

• pre commit

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  d34f08a

• New license format, better naming, moved CLI into usage

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  9845a1a

• Macos + windows matrix

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  f4d13f8

• multiple PR templates, add dataset init

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  44efba3

• File name changed, dataset add md

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  fb10590

• Docstrings for methods

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  7ec4164

Commits on Jul 16, 2024

• Strict docs generation, completed type hinting

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  150842a

• py3.8 type hinting, removed preprocessing.py

  FNTwin

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  65f971c

• Merge pull request #104 from valence-labs/tags

  Show description for bf18538
  FNTwin

  authored
  bf18538

• tuple->Tuple

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  69de4da

• Solver selection abstraction

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  e36351c

• Merge branch 'docstring-addn' into icml_push

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  8824e1e

• Docstrings formatting

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  6acf7fc

• Change in API from s3 to https

  

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  a89a672

• Removed polyfill again ? How?

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  d291515

Commits on Jul 17, 2024

• Merge remote-tracking branch 'origin/icml_push' into docstring-addn

  shenoynikhil

  committed
  863914a

• Merge pull request #103 from valence-labs/docstring-addn

  Show description for d3a3978
  shenoynikhil

  authored
  d3a3978

Commits on Jul 18, 2024

• S3 API

  

  FNTwin

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  4ee1cc1

• Download test

  

  FNTwin

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  4da4736

• Merge branch 'icml_push' of https://github.com/OpenDrugDiscovery/openQDC into icml_push

  

  FNTwin

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  f67c079

• small markdown add

  

  FNTwin

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  1dc4b51

• windows fix

  

  FNTwin

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  c51d040

• Disabled windows test for now

  

  FNTwin

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  8eb1ec5

Commits on Jul 22, 2024

• Skip stats option + np.float32 for NablaDFT+PCQM

  

  FNTwin

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  3bca7b6

• XYZDataset fix

  

  FNTwin

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  ccfaa28

• Merge pull request #105 from valence-labs/skip_stats

  Show description for 41c679a
  FNTwin

  authored
  41c679a