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Move select models to backbone + heads format and add support for hydra #782

Merged
merged 46 commits into from
Aug 2, 2024
Merged

Move select models to backbone + heads format and add support for hydra #782

merged 46 commits into from
Aug 2, 2024

Commits on Jul 24, 2024

  1. convert escn to bb + heads

    @misko
    misko committed Jul 24, 2024
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  2. convert dimenet to bb + heads

    @misko
    misko committed Jul 24, 2024
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  3. gemnet_oc to backbone and heads

    @misko
    misko committed Jul 24, 2024
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  4. add additional parameter backbone config to heads

    @misko
    misko committed Jul 24, 2024
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  5. gemnet to bb and heads

    @misko
    misko committed Jul 24, 2024
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  6. pain to bb and heads

    @misko
    misko committed Jul 24, 2024
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Commits on Jul 25, 2024

  1. add eqv2 bb+heads; move to canonical naming

    @misko
    misko committed Jul 25, 2024
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Commits on Jul 26, 2024

  1. fix calculator loading by leaving original class in code

    @misko
    misko committed Jul 26, 2024
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  2. fix issues with calculator loading

    @misko
    misko committed Jul 26, 2024
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  3. lint fixes

    @misko
    misko committed Jul 26, 2024
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Commits on Jul 29, 2024

  1. move dimenet++ heads to one

    @misko
    misko committed Jul 29, 2024
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  2. add test for dimenet

    @misko
    misko committed Jul 29, 2024
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  3. add painn test

    @misko
    misko committed Jul 29, 2024
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Commits on Jul 30, 2024

  1. hydra and tests for gemnetH dppH painnH

    @misko
    misko committed Jul 30, 2024
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  2. add escnH and equiformerv2H

    @misko
    misko committed Jul 30, 2024
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  3. add gemnetdt gemnetdtH

    @misko
    misko committed Jul 30, 2024
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  4. add smoke test for schnet and scn

    @misko
    misko committed Jul 30, 2024
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  5. remove old examples

    @misko
    misko committed Jul 30, 2024
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  6. typo

    @misko
    misko committed Jul 30, 2024
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  7. fix gemnet with grad forces; add test for this

    @misko
    misko committed Jul 30, 2024
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Commits on Jul 31, 2024

  1. remove unused params; add backbone and head interface; add typing

    @misko
    misko committed Jul 31, 2024
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  2. remove unused second order output heads

    @misko
    misko committed Jul 31, 2024
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  3. remove OC20 suffix from equiformer

    @misko
    misko committed Jul 31, 2024
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  4. remove comment

    @misko
    misko committed Jul 31, 2024
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  5. rename and lint

    @misko
    misko committed Jul 31, 2024
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  6. fix dimenet test

    @misko
    misko committed Jul 31, 2024
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  7. fix tests

    @misko
    misko committed Jul 31, 2024
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  8. Merge branch 'main' into hydra_support

    @misko
    misko authored Jul 31, 2024
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Commits on Aug 1, 2024

  1. refactor generate graph

    @lbluque
    lbluque committed Aug 1, 2024
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  2. refactor generate graph

    @lbluque
    lbluque committed Aug 1, 2024
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  3. fix a messy cherry pick

    @lbluque
    lbluque committed Aug 1, 2024
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  4. final messy fix

    @lbluque
    lbluque committed Aug 1, 2024
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  5. graph data interface in eqv2

    @lbluque
    lbluque committed Aug 1, 2024
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Commits on Aug 2, 2024

  1. refactor

    @lbluque
    lbluque committed Aug 2, 2024
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  2. no bbconfigs

    @lbluque
    lbluque committed Aug 2, 2024
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  3. no more headconfigs in inits

    @lbluque
    lbluque committed Aug 2, 2024
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  4. rename hydra

    @lbluque
    lbluque committed Aug 2, 2024
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  5. fix eqV2

    @lbluque
    lbluque committed Aug 2, 2024
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  6. update test configs

    @lbluque
    lbluque committed Aug 2, 2024
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  7. final fixes

    @lbluque
    lbluque committed Aug 2, 2024
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  8. fix tutorial

    @lbluque
    lbluque committed Aug 2, 2024
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  9. rm comments

    @lbluque
    lbluque committed Aug 2, 2024
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  10. Merge pull request #791 from FAIR-Chem/more_hydra_support 

    More hydra support
    @lbluque
    lbluque authored Aug 2, 2024
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  11. Merge branch 'main' into hydra_support

    @misko
    misko authored Aug 2, 2024
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  12. merge

    @misko
    misko committed Aug 2, 2024
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  13. fix test

    @misko
    misko committed Aug 2, 2024
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