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MACE #287

Merged
merged 54 commits into from
Oct 15, 2024
Merged

MACE #287

merged 54 commits into from
Oct 15, 2024

Commits on Sep 27, 2024

  1. First putting in MACE

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  2. MACE Rebased

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  3. test first MACE push

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  4. formatting and clean-up

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  5. revise library downloads

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  6. formatting and typo

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  7. installation change

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  8. change versioning of torchmetrics for github platform. GitHub cannot … 

    …find lightning-utilities version above 0.7, which is a dependency of torchmetrics
    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  9. GitHub only has access to some torchmetrics version

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  10. testing for issue with index url and torch-ema/torchmetrics

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  11. fix installs to account for index-url and formatting

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  12. formatting

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  13. try/except import to remove dependency

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  14. formatting

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  15. formatting

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  16. Add MACE to test

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  17. testing

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  18. revert separate attempt to get test_forces in

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  19. revert separate attempt to get test_forces in

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  20. commenting things that aren't needed for MACE in HYDRA (draft 1)

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  21. Making tests run faster and adjusting requirements

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  22. need to install new requirements file

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  23. formatting

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  24. formatting

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  25. debugging for GitHub test

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  26. formatting

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  27. Update config to avoid key error on input_dim

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  28. Removing Unnecessary MACE files (draft 1)

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  29. Commenting MACE utils in torch geometric (draft 2)

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  30. formatting

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  31. delete comments

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  32. distributed, parsing, and checkpointing utils taken out (draft 3)

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  33. mace_utils comments (draft 4)

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  34. taking more mace utils out

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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  35. rebase MACE and make the tests run a little faster

    @RylieWeaver
    RylieWeaver committed Sep 27, 2024
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Commits on Sep 30, 2024

  1. torch scatter update

    @RylieWeaver
    RylieWeaver committed Sep 30, 2024
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  2. Move around utils

    @RylieWeaver
    RylieWeaver committed Sep 30, 2024
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  3. clean up imports and move files

    @RylieWeaver
    RylieWeaver committed Sep 30, 2024
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  4. formatting

    @RylieWeaver
    RylieWeaver committed Sep 30, 2024
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  5. formatting

    @RylieWeaver
    RylieWeaver committed Sep 30, 2024
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  6. Add source information

    @RylieWeaver
    RylieWeaver committed Sep 30, 2024
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Commits on Oct 1, 2024

  1. Add checking and processing for node attributes

    @RylieWeaver
    RylieWeaver committed Oct 1, 2024
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  2. MACE natively oly handles atomic numbers as node_attributes. Add warn… 

    …ings, errors, and fixes if data.x doesn't match what's expected
    @RylieWeaver
    RylieWeaver committed Oct 1, 2024
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Commits on Oct 2, 2024

  1. adjust requirements.txt installation and use hidden_dim for sizing mo… 

    …re effectively in InteractionBlock
    @RylieWeaver
    RylieWeaver committed Oct 2, 2024
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Commits on Oct 3, 2024

  1. Add comments in compile file

    @RylieWeaver
    RylieWeaver committed Oct 3, 2024
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Commits on Oct 4, 2024

  1. tests for different radial transforms and exposing those options in MACE

    @RylieWeaver
    RylieWeaver committed Oct 4, 2024
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Commits on Oct 8, 2024

  1. rebase and remove test comments

    @RylieWeaver
    RylieWeaver committed Oct 8, 2024
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  2. Reverse tests changes fully

    @RylieWeaver
    RylieWeaver committed Oct 8, 2024
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  3. Missed reversed change

    @RylieWeaver
    RylieWeaver committed Oct 8, 2024
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  4. fix errors

    @RylieWeaver
    RylieWeaver committed Oct 8, 2024
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  5. Fix edge attr usage

    @RylieWeaver
    RylieWeaver committed Oct 8, 2024
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  6. Fix Typo merge conflict

    @RylieWeaver
    RylieWeaver committed Oct 8, 2024
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  7. fix bug from merge resolve

    @RylieWeaver
    RylieWeaver committed Oct 8, 2024
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Commits on Oct 10, 2024

  1. merge in main fork changes

    @RylieWeaver
    RylieWeaver committed Oct 10, 2024
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