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Move to docker #126

Merged
merged 26 commits into from
Feb 8, 2024
Merged

Move to docker #126

merged 26 commits into from
Feb 8, 2024

Commits on Feb 7, 2024

  1. remove aliphatic chain descriptors because it crashes on linux

    @f-kretschmer
    f-kretschmer committed Feb 7, 2024
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  2. Added dockerfile; modified packages and manual workflow

    @f-kretschmer
    f-kretschmer committed Feb 7, 2024
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Commits on Feb 8, 2024

  1. clean up dockerfile; workflow for testing docker container inside GH

    @f-kretschmer
    f-kretschmer committed Feb 8, 2024
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  2. minor

    @f-kretschmer
    f-kretschmer committed Feb 8, 2024
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  3. minor

    @f-kretschmer
    f-kretschmer committed Feb 8, 2024
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  4. fix syntax

    @f-kretschmer
    f-kretschmer committed Feb 8, 2024
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  5. fix preprocess_manual test workflow

    @f-kretschmer
    f-kretschmer committed Feb 8, 2024
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  6. complete manual preprocessing workflow

    @f-kretschmer
    f-kretschmer committed Feb 8, 2024
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  7. make sure everything is run inside docker container

    @f-kretschmer
    f-kretschmer committed Feb 8, 2024
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  8. renv docker debug

    @f-kretschmer
    f-kretschmer committed Feb 8, 2024
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  9. docker workflow; fix for WORKDIR

    @f-kretschmer
    f-kretschmer committed Feb 8, 2024
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  10. only build/push docker container when necessary

    @f-kretschmer
    f-kretschmer committed Feb 8, 2024
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  11. update container ID

    @f-kretschmer
    f-kretschmer committed Feb 8, 2024
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  12. RENV library for docker container

    @f-kretschmer
    f-kretschmer committed Feb 8, 2024
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  13. Preprocessing test

    @actions-user
    actions-user committed Feb 8, 2024
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  14. fix git push with container

    @f-kretschmer
    f-kretschmer committed Feb 8, 2024
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  15. Preprocessing 0003 0006 

    Tasks:
  - standardize compounds: true
  - compute classyfire classes: true
  - compute descriptors: true
  - compute fingerprints: true
  - standardize metadata: true
    @actions-user
    actions-user committed Feb 8, 2024
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  16. adapted normal preprocessing workflow to work with docker

    @f-kretschmer
    f-kretschmer committed Feb 8, 2024
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  17. Added new dataset 0170

    @f-kretschmer
    f-kretschmer committed Feb 8, 2024
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  18. Preprocessing 0170

    @actions-user
    actions-user committed Feb 8, 2024
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  19. Merge pull request #125 from f-kretschmer/new_data_bla 

    Added new dataset 0170
    @f-kretschmer
    f-kretschmer authored Feb 8, 2024
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  20. clean up workflows

    @f-kretschmer
    f-kretschmer committed Feb 8, 2024
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  21. Revert all additions/preprocessing of data

    @f-kretschmer
    f-kretschmer committed Feb 8, 2024
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  22. Revert "Preprocessing 0003 0006" 

    This reverts commit 21fb16a.
    @f-kretschmer
    f-kretschmer committed Feb 8, 2024
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  23. Ignore removed files in preprocessing

    @f-kretschmer
    f-kretschmer committed Feb 8, 2024
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  24. Revert "Preprocessing test" 

    This reverts commit 3d176fe.
    @f-kretschmer
    f-kretschmer committed Feb 8, 2024
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