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Support OpenFF Toolkit v0.11+ #198

Merged
merged 16 commits into from
Dec 12, 2022
Merged

Support OpenFF Toolkit v0.11+ #198

merged 16 commits into from
Dec 12, 2022

Commits on Oct 4, 2022

  1. Update environments to use Toolkit v0.11

    @Yoshanuikabundi
    Yoshanuikabundi committed Oct 4, 2022
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  2. Add temporary branches to test environment

    @Yoshanuikabundi
    Yoshanuikabundi committed Oct 4, 2022
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  3. Transition to openff-units

    @Yoshanuikabundi
    Yoshanuikabundi committed Oct 4, 2022
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  4. atom.element.symbol -> atom.symbol

    @Yoshanuikabundi
    Yoshanuikabundi committed Oct 4, 2022
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  5. Don't use radicals in tests

    @Yoshanuikabundi
    Yoshanuikabundi committed Oct 4, 2022
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Commits on Oct 11, 2022

  1. Use toolkit main branch in CI

    @Yoshanuikabundi
    Yoshanuikabundi committed Oct 11, 2022
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  2. Black

    @Yoshanuikabundi
    Yoshanuikabundi committed Oct 11, 2022
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Commits on Oct 12, 2022

  1. Check ForceBalance error log

    @Yoshanuikabundi
    Yoshanuikabundi committed Oct 12, 2022
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Commits on Nov 11, 2022

  1. Update environments

    @mattwthompson
    mattwthompson committed Nov 11, 2022
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Commits on Nov 15, 2022

  1. Bump QCSubmit version

    @mattwthompson
    mattwthompson committed Nov 15, 2022
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  2. Debug

    @mattwthompson
    mattwthompson committed Nov 15, 2022
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Commits on Dec 8, 2022

  1. Update dependencies

    @mattwthompson
    mattwthompson committed Dec 8, 2022
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Commits on Dec 9, 2022

  1. Merge remote-tracking branch 'upstream/main' into toolkit_011_support

    @mattwthompson
    mattwthompson committed Dec 9, 2022
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  2. Update imports

    @mattwthompson
    mattwthompson committed Dec 9, 2022
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Commits on Dec 12, 2022

  1. Run all tests in CI

    @Yoshanuikabundi
    Yoshanuikabundi authored Dec 12, 2022
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  2. Update devtools/conda-envs/no_openeye.yaml

    @Yoshanuikabundi
    Yoshanuikabundi authored Dec 12, 2022
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