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Separate environments#417

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mbackenkoehler wants to merge 98 commits intodevvolkamerlab/teachopencadd:devfrom separate-environmentsvolkamerlab/teachopencadd:separate-environmentsCopy head branch name to clipboard

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Commits on Jan 26, 2024

• T023: add minimal working env

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• T024: minimal environment

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• T025: minimal environment

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• T026: minimal environment

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• T027: minimal environment

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• environment talktorial t002

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• T028: minimal environment

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• create env t034

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• environment t003

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• environment t004

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• T019: minimal environment

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• T020: minimal environment

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• environment t005

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• seperate evn t035

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• environment t006

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• removed nbval from smarts cell

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• environment t007

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• Env and minor fixes in notebook

  

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• env t021, sklearn code fix

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• Env and minor fixes in notebook

  

  Roman Joeres

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• separate env t036

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• add new models

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• T025: environment fixes, changed difference matrix code

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• separate env t037

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• T025: minor clean up

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• separate env t033

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• T026: dist matrix fixes

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• T025: updated data

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• environment t022

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• separate env

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• add results

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• Env and minor fixes in notebook

  

  Roman Joeres

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• Env and minor fixes in notebook

  

  Roman Joeres

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• t016: added environment, got rid of utils dependency

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• t014: separate env

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• t015: separate env

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• t017: separate env

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• first version of (Env and minor fixes in notebook)

  

  Roman Joeres

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• Env and minor fixes in notebook

  

  Roman Joeres

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• Env and minor fixes in notebook

  

  Roman Joeres

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• first version of (Env and minor fixes in notebook)

  

  Roman Joeres

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• second version of (Env and minor fixes in notebook)

  

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Commits on Feb 5, 2024

• pdb-parsing related exception fixed

  

  Roman Joeres

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Commits on Feb 15, 2024

• ignore DeprecationWarning and FutureWarning warnings in all internal/external modules

  AAriam

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• Remove OpenCADD dependency

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  AAriam

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• Create environment.yml

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• Suppress deprecation warnings in plip

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• rerun notebook and adopt text

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Commits on Feb 27, 2024

• CI: talktorial testing in python script

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• rename environment to fit scheme

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• Merge branch 'sepenv-t001' into separate-environments

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• CI: fix path in test script

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• CI: test T001

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• Merge remote-tracking branch 'origin/sepenv-t002' into separate-environments

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• Merge remote-tracking branch 'origin/sepenv-t003' into separate-environments

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• Merge remote-tracking branch 'origin/sepenv-t004' into separate-environments

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• Merge remote-tracking branch 'origin/sepenv-t005' into separate-environments

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• Merge remote-tracking branch 'origin/sepenv-t006' into separate-environments

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• Merge remote-tracking branch 'origin/sepenv-t007' into separate-environments

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• Merge remote-tracking branch 'origin/sepenv-t008' into separate-environments

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• Merge remote-tracking branch 'origin/sepenv-t010' into separate-environments

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• Merge remote-tracking branch 'origin/sepenv-t009' into separate-environments

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• Merge remote-tracking branch 'origin/sepenv-t011' into separate-environments

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• Merge remote-tracking branch 'origin/sepenv-t012' into separate-environments

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• Merge remote-tracking branch 'origin/sepenv-t013' into separate-environments

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• Merge remote-tracking branch 'origin/sepenv-t014' into separate-environments

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• Merge remote-tracking branch 'origin/sepenv-t015' into separate-environments

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• CI: test script dev

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• CI: environment merging [0..15] / 11

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Commits on Feb 28, 2024

• Merge remote-tracking branch 'origin/sepenv-t016' into separate-environments

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• Merge remote-tracking branch 'origin/sepenv-t017' into separate-environments

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• Merge remote-tracking branch 'origin/sepenv-t019' into separate-environments

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• Merge pull request #416 from AAriam/dev

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• Merge remote-tracking branch 'origin/sepenv-t020' into separate-environments

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• Merge remote-tracking branch 'origin/sepenv-t021' into separate-environments

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• Merge remote-tracking branch 'origin/sepenv-t022' into separate-environments

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• Merge remote-tracking branch 'origin/sepenv-t023' into separate-environments

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• Merge remote-tracking branch 'origin/sepenv-t024' into separate-environments

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• Merge remote-tracking branch 'origin/sepenv-t025' into separate-environments

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• Merge remote-tracking branch 'origin/sepenv-t026' into separate-environments

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• Merge remote-tracking branch 'origin/sepenv-t027' into separate-environments

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• Merge remote-tracking branch 'origin/sepenv-t028' into separate-environments

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• Merge remote-tracking branch 'origin/sepenv-t033' into separate-environments

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• CI: fix black version

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• CI: integrating more talktorials

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• Merge remote-tracking branch 'origin/sepenv-t034' into separate-environments

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• Merge remote-tracking branch 'origin/sepenv-t035' into separate-environments

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• Merge remote-tracking branch 'origin/sepenv-t036' into separate-environments

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• Merge remote-tracking branch 'origin/sepenv-t037' into separate-environments

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• Merge remote-tracking branch 'origin/sepenv-t038' into separate-environments

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• Mensch Joschker...

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• CI: include DL edition nbs

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• CI: black 9, 10, 11, 27

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• CI: black 35, 36

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• CI: add 11, 18

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• CI: basic env

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• CI: no mamba postinstall

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• CI: remove pyg dep

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