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Saving checkpoint before and after swa #32

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wants to merge 26 commits into from
Closed

Saving checkpoint before and after swa #32

wants to merge 26 commits into from

Commits on Sep 6, 2022

  1. torchscript compatibily

    @ilyes319
    ilyes319 committed Sep 6, 2022
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  2. updated tests

    @ilyes319
    ilyes319 committed Sep 6, 2022
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Commits on Sep 8, 2022

  1. fixed the mace compilation

    @ilyes319
    ilyes319 committed Sep 8, 2022
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  2. fixed loading cell

    @ilyes319
    ilyes319 committed Sep 8, 2022
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  3. linting

    @ilyes319
    ilyes319 committed Sep 8, 2022
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Commits on Sep 12, 2022

  1. removed device

    @ilyes319
    ilyes319 committed Sep 12, 2022
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  2. small fix

    @ilyes319
    ilyes319 committed Sep 12, 2022
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Commits on Sep 13, 2022

  1. Update models.py

    @ilyes319
    ilyes319 committed Sep 13, 2022
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Commits on Sep 14, 2022

  1. Update issue templates

    @ilyes319
    ilyes319 authored Sep 14, 2022
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Commits on Sep 26, 2022

  1. initial openmm implementation

    @davkovacs
    davkovacs committed Sep 26, 2022
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Commits on Sep 27, 2022

  1. pbc is a tuple

    @ilyes319
    ilyes319 committed Sep 27, 2022
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  2. Update openmm.py

    @ilyes319
    ilyes319 authored Sep 27, 2022
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  3. Merge pull request #1 from ilyes319/patch-1 

    Update openmm.py
    @davkovacs
    davkovacs authored Sep 27, 2022
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  4. Merge branch 'openmm' of https://github.com/davkovacs/mace into openmm

    @ilyes319
    ilyes319 committed Sep 27, 2022
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Commits on Oct 4, 2022

  1. compilation works

    @davkovacs
    davkovacs committed Oct 4, 2022
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Commits on Oct 13, 2022

  1. fix small bug

    @davkovacs
    davkovacs committed Oct 13, 2022
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  2. Merge branch 'ACEsuit:main' into openmm

    @davkovacs
    davkovacs authored Oct 13, 2022
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Commits on Oct 19, 2022

  1. Merge remote-tracking branch 'origin/develop' into openmm

    @davkovacs
    davkovacs committed Oct 19, 2022
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  2. initial implementation of checkpoint saving

    @davkovacs
    davkovacs committed Oct 19, 2022
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Commits on Oct 20, 2022

  1. evaluate both models at end of training

    @davkovacs
    davkovacs committed Oct 20, 2022
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  2. save both and restart latest from swa if there

    @davkovacs
    davkovacs committed Oct 20, 2022
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  3. clean up and tests passing

    @davkovacs
    davkovacs committed Oct 20, 2022
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  4. Merge branch 'openmm' of github.com:davkovacs/mace into openmm

    @davkovacs
    davkovacs committed Oct 20, 2022
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Commits on Oct 23, 2022

  1. Merge branch 'swa_checkpoint' into HEAD

    @davkovacs
    davkovacs committed Oct 23, 2022
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  2. swa virial and stress weights

    @davkovacs
    davkovacs committed Oct 23, 2022
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  3. cleanup

    @davkovacs
    davkovacs committed Oct 23, 2022
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