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Add Gaussian harness#442

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QuChem wants to merge 34 commits intoMolSSI:masterMolSSI/QCEngine:masterfrom QuChem:QuChem-gaussian-addedQuChem/QCEngine:QuChem-gaussian-addedCopy head branch name to clipboard

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Commits on Nov 29, 2023

• Create gaussian.py

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• Update gaussian.py

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• Cleaning gaussian.py

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Commits on Nov 30, 2023

• Removed the empty line

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Commits on Dec 12, 2023

• implement cclib into gaussian.py

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Commits on Dec 20, 2023

• Convert QCElemental inputs to Gaussian inputs

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• Convert QCElemental inputs to Gaussian inputs

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Commits on Jan 10, 2024

• Add input generator

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• Improved the parse_output function

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Commits on Jan 18, 2024

• Add versioning

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Commits on Jan 23, 2024

• Improved parse_output function

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Commits on Feb 1, 2024

• the parse_output function extracts more data

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Commits on Feb 14, 2024

• Cleaning gaussian.py

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Commits on Feb 16, 2024

• Create programs.py

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• Add gaussian to base.py

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Commits on Mar 1, 2024

• Delete qcengine/programs.py

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Commits on Mar 14, 2024

• Changed "Gaussian" to "gaussian"

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Commits on Apr 11, 2024

• Try to handle .fchk file format in gaussian.py

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Commits on Apr 12, 2024

• Handle the fchk file in gaussian.py

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Commits on Jun 12, 2024

• Dependency cclib check

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• gaussian.py encompasses g09 and g16

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Commits on Jul 15, 2024

• Extract different energy values

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Commits on Jul 16, 2024

• reordered the if-else statement

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Commits on Jan 16, 2025

• Add additional libraries to gaussian.py

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• Add major updates to most of the methos in gaussian.py

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Commits on Jan 29, 2025

• Update parse_output method

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• Update compute method

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• Update build_input method

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• Update the execute method

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Commits on Jan 31, 2025

• Update the parse_output method

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Commits on Mar 25, 2025

• Create gaussian_opt.py

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• Create __init__.py

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• Added GaussianDriverProcedure

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Commits on Mar 26, 2025

• Update gaussian.py

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