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Move things to utils, test interchange creation #47

Merged
merged 42 commits into from
Oct 7, 2024
Merged

Move things to utils, test interchange creation #47

merged 42 commits into from
Oct 7, 2024

Commits on Sep 25, 2024

  1. Move interchange creation to utils

    @hannahbaumann
    hannahbaumann committed Sep 25, 2024
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  2. [pre-commit.ci] auto fixes from pre-commit.com hooks 

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    pre-commit-ci[bot] committed Sep 25, 2024
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  3. Test for interchange creation

    @hannahbaumann
    hannahbaumann committed Sep 25, 2024
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    pre-commit-ci[bot] committed Sep 25, 2024
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  5. Add test for partial charges

    @hannahbaumann
    hannahbaumann committed Sep 25, 2024
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  7. Rename utils file

    @hannahbaumann
    hannahbaumann committed Sep 25, 2024
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Commits on Sep 26, 2024

  1. Small fix

    @hannahbaumann
    hannahbaumann committed Sep 26, 2024
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  2. Move mdp writing to utils

    @hannahbaumann
    hannahbaumann committed Sep 26, 2024
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  4. Try and fix tests that take so long

    @hannahbaumann
    hannahbaumann committed Sep 26, 2024
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  5. Update results

    @hannahbaumann
    hannahbaumann committed Sep 26, 2024
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  6. Skip result check tests to see if that solves slowness problem

    @hannahbaumann
    hannahbaumann committed Sep 26, 2024
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  8. Fix results

    @hannahbaumann
    hannahbaumann committed Sep 26, 2024
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Commits on Sep 27, 2024

  1. Update tests

    @hannahbaumann
    hannahbaumann committed Sep 27, 2024
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  2. Merge main

    @hannahbaumann
    hannahbaumann committed Sep 27, 2024
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Commits on Sep 28, 2024

  1. Add missing init file

    @IAlibay
    IAlibay committed Sep 28, 2024
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Commits on Sep 30, 2024

  1. Merge branch 'main' into move_things2utils

    @hannahbaumann
    hannahbaumann committed Sep 30, 2024
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  2. Change partial charge test

    @hannahbaumann
    hannahbaumann committed Sep 30, 2024
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  3. Update doc strings

    @hannahbaumann
    hannahbaumann committed Sep 30, 2024
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  4. Pass individual settings to create_openmm_system

    @hannahbaumann
    hannahbaumann committed Sep 30, 2024
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  6. Add tests for residue number and name

    @hannahbaumann
    hannahbaumann committed Sep 30, 2024
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  7. Add other test back in

    @hannahbaumann
    hannahbaumann committed Sep 30, 2024
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  9. Test out new interchange

    @hannahbaumann
    hannahbaumann committed Sep 30, 2024
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  10. Disable residue number check for now till new interchange release

    @hannahbaumann
    hannahbaumann committed Sep 30, 2024
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    pre-commit-ci[bot] committed Sep 30, 2024
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  12. Update precommit.yaml

    @hannahbaumann
    hannahbaumann committed Sep 30, 2024
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  13. Merge branch 'move_things2utils' of github.com:OpenFreeEnergy/openfe-… 

    …gromacs into move_things2utils
    @hannahbaumann
    hannahbaumann committed Sep 30, 2024
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  15. install openff-interchange from source + re-enable test

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

  1. Merge branch 'main' into move_things2utils

    @hannahbaumann
    hannahbaumann authored Oct 1, 2024
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  2. Add mdout file to output_settings

    @hannahbaumann
    hannahbaumann committed Oct 1, 2024
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  3. Merge branch 'move_things2utils' of github.com:OpenFreeEnergy/openfe-… 

    …gromacs into move_things2utils
    @hannahbaumann
    hannahbaumann committed Oct 1, 2024
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  5. Remove unused imports

    @hannahbaumann
    hannahbaumann committed Oct 1, 2024
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  6. Merge branch 'move_things2utils' of github.com:OpenFreeEnergy/openfe-… 

    …gromacs into move_things2utils
    @hannahbaumann
    hannahbaumann committed Oct 1, 2024
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  7. Update token

    @hannahbaumann
    hannahbaumann committed Oct 1, 2024
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