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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

  

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  eed4278

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• 1St implementation zarr reading

  

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  c6df5c1

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• working zarr download

  

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  c80f431

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• VQM24

  

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• protein fragments + alchemy

  

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• bunch of datasets

  

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• QM8

  

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• QM7 QM7b QM9

  

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Commits on Jun 30, 2024

• WIP

  

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  0c60be6

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Commits on Jul 8, 2024

• Add Memmap and Zarr dataset types

  

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Commits on Jul 9, 2024

• Dataset structure factory

  

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• QM7X patch, fixes + donwload cli WIP for gs

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  d2ecb2b

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• Fixes

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  31c0b1c

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• if mistake

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  dd7ae10

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Commits on Jul 10, 2024

• Waterclusters preprocessing

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  dba3607

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• Docstrings+type hinting of various methods

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• Mkdocs docstrings google + import dataset

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• black .

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• WIP

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  e5d5e9b

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Commits on Jul 11, 2024

• WIP docs

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• Docs versioning and mike

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  844e48c

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• CLI docs

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• CLI formatting

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  bbe9f3a

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• Updated docstrings

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Commits on Jul 12, 2024

• added more docstrings

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• added docstrings for ani

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  4bdab0c

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• Added des dataset docstrings

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  8a15ab4

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• Updated l7 and splinter

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  d3d6eb3

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

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  dac9308

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• Merge branch 'tags' into docstring-addn

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  7d74de1

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• added metcalf

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  2fa43b2

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• Added qm9 and x40

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  ddd0509

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• Normalization entry doc, regressor API

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  3fc5c7d

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• pre-commit change

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  e59192f

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• circular import removal for tests

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  44fcf16

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• fix pre-commit

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  a86b070

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

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Commits on Jul 15, 2024

• Iterator, better docs, storage view

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  0e95e17

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• pre commit

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  d34f08a

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

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• Macos + windows matrix

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  f4d13f8

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• multiple PR templates, add dataset init

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  44efba3

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• File name changed, dataset add md

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• Docstrings for methods

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Commits on Jul 16, 2024

• Strict docs generation, completed type hinting

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• py3.8 type hinting, removed preprocessing.py

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  65f971c

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

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• tuple->Tuple

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  69de4da

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• Solver selection abstraction

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• Merge branch 'docstring-addn' into icml_push

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• Docstrings formatting

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• Change in API from s3 to https

  

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  a89a672

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• Removed polyfill again ? How?

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Commits on Jul 17, 2024

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

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

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Commits on Jul 18, 2024

• S3 API

  

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  4ee1cc1

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• Download test

  

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  4da4736

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

  

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  f67c079

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• small markdown add

  

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  1dc4b51

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• windows fix

  

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• Disabled windows test for now

  

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Commits on Jul 22, 2024

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

  

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  3bca7b6

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• XYZDataset fix

  

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  ccfaa28

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

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