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1. Commits on Feb 3, 2026

   • Merge pull request #60 from hjkgrp/pre-commit-ci-update-config

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     aarongarrison

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   • Merge branch 'main' into pre-commit-ci-update-config

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2. Commits on Nov 6, 2025

   • Merge pull request #64 from hjkgrp/timeout

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   • reduced allowed time for supercloud psi4 calcs

     jwtoney

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   • Merge pull request #63 from hjkgrp/psi_scratch_fix

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   • Merge branch 'main' into psi_scratch_fix

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   • fixed typo

     jwtoney

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   • fixed psi_scratch issue on expanse

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3. Commits on Sep 1, 2025

   • [pre-commit.ci] pre-commit autoupdate

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4. Commits on Aug 12, 2025

   • Merge pull request #61 from hjkgrp/minor_bug_fixes

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     husainadamji

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5. Commits on Aug 8, 2025

   • temporary solution to overwriting of dftd d3

     

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6. Commits on Jul 7, 2025

   • Merge pull request #59 from hjkgrp/jobscript-additions

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     husainadamji

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   • fixed more typos

     

     hadamji

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   • fixed some typos

     

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7. Commits on Jun 29, 2025

   • other modifications to accommodate for engaging

     

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8. Commits on Jun 28, 2025

   • Added jobscript for engaging

     

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9. Commits on Apr 29, 2025

   • Merge pull request #57 from hjkgrp/pre-commit-ci-update-config

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10. Commits on Apr 28, 2025

    • Merge branch 'main' into pre-commit-ci-update-config

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    • Merge pull request #58 from hjkgrp/psi4_completion_fix

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    • Changing the criterion for resubmitting psi4 jobs to catch jobs that fail earlier in the submission process

      aarongarrison

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11. Commits on Apr 16, 2025

    • removing duplicated line

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    • shortening runtime for expanse

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12. Commits on Apr 7, 2025

    • [pre-commit.ci] pre-commit autoupdate

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13. Commits on Mar 24, 2025

    • Merge pull request #56 from hjkgrp/engaging_queue_update

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      aarongarrison

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    • Changing queue on engaging

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14. Commits on Mar 23, 2025

    • Merge pull request #55 from hjkgrp/spinchargecheckerfix

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    • add handling in spinchargeChecker with comment line in XYZ is empty

      husainadamji

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15. Commits on Mar 14, 2025

    • Merge pull request #54 from hjkgrp/maxiter_flexibility

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    • Merge branch 'main' into maxiter_flexibility

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    • Merge pull request #53 from hjkgrp/additional_psi4_options

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    • [pre-commit.ci] auto fixes from pre-commit hooks

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    • [pre-commit.ci] auto fixes from pre-commit hooks

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    • fixing .err assignments on Gibraltar

      aarongarrison

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    • Updating documentation for new keywords

      aarongarrison

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    • Allowing for partial charge calculations, as well as writing moldens and changing convergence thresholds.

      aarongarrison

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