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Update to using emmet's Q-Chem schema #1931

Merged
merged 40 commits into from
Mar 22, 2024
Merged

Update to using emmet's Q-Chem schema #1931

merged 40 commits into from
Mar 22, 2024

Commits on Dec 20, 2023

  1. Update Q-Chem schema

    @Andrew-S-Rosen
    Andrew-S-Rosen committed Dec 20, 2023
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  2. style: format code with Black, isort and Prettier 

    This commit fixes the style issues introduced in 67f2d93 according to the output
from Black, isort and Prettier.

Details: #1393
    @deepsource-autofix
    deepsource-autofix[bot] authored Dec 20, 2023
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Commits on Dec 29, 2023

  1. Merge branch 'main' into qchemschemaupdate

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Dec 29, 2023
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Commits on Jan 1, 2024

  1. Merge branch 'main' into qchemschemaupdate

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Jan 1, 2024
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Commits on Jan 12, 2024

  1. Merge branch 'main' into qchemschemaupdate

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Jan 12, 2024
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Commits on Jan 25, 2024

  1. refactor: autofix issues in 1 file 

    Resolved issues in src/quacc/calculators/qchem/io.py with DeepSource Autofix
    @deepsource-autofix
    deepsource-autofix[bot] authored Jan 25, 2024
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  2. Merge branch 'main' into qchemschemaupdate

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Jan 25, 2024
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  3. Update io.py

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Jan 25, 2024
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  4. Update test_qchem_recipes.py

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Jan 25, 2024
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  5. style: format code with Black, isort and Prettier 

    This commit fixes the style issues introduced in ed59021 according to the output
from Black, isort and Prettier.

Details: #1393
    @deepsource-autofix
    deepsource-autofix[bot] authored Jan 25, 2024
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  6. fix

    @Andrew-S-Rosen
    Andrew-S-Rosen committed Jan 25, 2024
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  7. fix

    @Andrew-S-Rosen
    Andrew-S-Rosen committed Jan 25, 2024
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  8. Merge branch 'main' into qchemschemaupdate

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Jan 25, 2024
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Commits on Feb 7, 2024

  1. Update requirements.txt

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Feb 7, 2024
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  2. Update pyproject.toml

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Feb 7, 2024
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  3. Merge branch 'main' into qchemschemaupdate

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Feb 7, 2024
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  4. Update io.py

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Feb 7, 2024
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  5. Update qchem.py

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Feb 7, 2024
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  6. Update test_qchem_recipes.py

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Feb 7, 2024
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  7. Update test_qchem_recipes.py

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Feb 7, 2024
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  8. Update test_qchem.py

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Feb 7, 2024
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  9. Merge branch 'main' into qchemschemaupdate

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Feb 7, 2024
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  10. Update io.py

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Feb 7, 2024
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  11. Merge branch 'main' into qchemschemaupdate

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Feb 7, 2024
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Commits on Feb 8, 2024

  1. Merge branch 'main' into qchemschemaupdate

    @Andrew-S-Rosen
    Andrew-S-Rosen committed Feb 8, 2024
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  2. Merge branch 'main' into qchemschemaupdate

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Feb 8, 2024
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Commits on Feb 29, 2024

  1. Merge branch 'main' into qchemschemaupdate

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Feb 29, 2024
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Commits on Mar 21, 2024

  1. Update pyproject.toml

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Mar 21, 2024
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  2. Update requirements.txt

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Mar 21, 2024
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  3. Merge branch 'main' into qchemschemaupdate

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Mar 21, 2024
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  4. Update io.py

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Mar 21, 2024
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  5. Update io.py

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Mar 21, 2024
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  6. Update io.py

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Mar 21, 2024
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  7. Update io.py

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Mar 21, 2024
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  8. pre-commit auto-fixes

    @pre-commit-ci
    pre-commit-ci[bot] committed Mar 21, 2024
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  9. Update test_qchem_recipes.py

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Mar 21, 2024
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  10. Update CHANGELOG.md

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Mar 21, 2024
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  11. Update qchem.py

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Mar 21, 2024
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Commits on Mar 22, 2024

  1. Update test_core_recipes.py

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Mar 22, 2024
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  2. Merge branch 'main' into qchemschemaupdate

    @Andrew-S-Rosen
    Andrew-S-Rosen authored Mar 22, 2024
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