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Add perturbation-based quasi-IRC workflows for ORCA and Q-Chem #2042

Merged
merged 19 commits into from
Apr 23, 2024
Merged

Add perturbation-based quasi-IRC workflows for ORCA and Q-Chem #2042

merged 19 commits into from
Apr 23, 2024

Commits on Apr 16, 2024

  1. New Q-Chem QIRC job; needs testing

    @espottesmith
    espottesmith committed Apr 16, 2024
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  2. Added ORCA QIRC job; also slight reorganization

    @espottesmith
    espottesmith committed Apr 16, 2024
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  3. New ORCA freq job

    @espottesmith
    espottesmith committed Apr 16, 2024
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  4. Small tweak

    @espottesmith
    espottesmith committed Apr 16, 2024
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Commits on Apr 18, 2024

  1. Small bugfix

    @espottesmith
    espottesmith committed Apr 18, 2024
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Commits on Apr 22, 2024

  1. Q-Chem tests pass; now need tests for ORCA

    @espottesmith
    espottesmith committed Apr 22, 2024
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  2. (very basic) ORCA tests pass

    @espottesmith
    espottesmith committed Apr 22, 2024
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  3. Updated contributors and recipe list

    @espottesmith
    espottesmith committed Apr 22, 2024
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  4. pre-commit auto-fixes

    @pre-commit-ci
    pre-commit-ci[bot] committed Apr 22, 2024
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  5. Types

    @espottesmith
    espottesmith committed Apr 22, 2024
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  6. Merge remote-tracking branch 'refs/remotes/ewcss/qirc' into qirc

    @espottesmith
    espottesmith committed Apr 22, 2024
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  7. pre-commit auto-fixes

    @pre-commit-ci
    pre-commit-ci[bot] committed Apr 22, 2024
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Commits on Apr 23, 2024

  1. Tried to make @Andrew-S-Rosen happy :)

    @espottesmith
    espottesmith committed Apr 23, 2024
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  2. pre-commit auto-fixes

    @pre-commit-ci
    pre-commit-ci[bot] committed Apr 23, 2024
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  3. Flubbed refactor

    @espottesmith
    espottesmith committed Apr 23, 2024
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  4. Merge remote-tracking branch 'refs/remotes/ewcss/qirc' into qirc

    @espottesmith
    espottesmith committed Apr 23, 2024
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  5. Merge branch 'main' into qirc

    @espottesmith
    espottesmith committed Apr 23, 2024
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  6. pre-commit auto-fixes

    @pre-commit-ci
    pre-commit-ci[bot] committed Apr 23, 2024
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  7. Fix docstring type hint

    @Andrew-S-Rosen
    Andrew-S-Rosen committed Apr 23, 2024
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