Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Add Gaussian harness #442

Open
wants to merge 23 commits into
base: master
Choose a base branch
from
Open

Add Gaussian harness #442

wants to merge 23 commits into from

Commits on Nov 29, 2023

  1. Create gaussian.py

    @QuChem
    QuChem committed Nov 29, 2023
    Configuration menu
    Copy the full SHA
    c9c49a4 View commit details
    Browse the repository at this point in the history

  2. Update gaussian.py

    @QuChem
    QuChem committed Nov 29, 2023
    Configuration menu
    Copy the full SHA
    70596ae View commit details
    Browse the repository at this point in the history

  3. Cleaning gaussian.py

    @QuChem
    QuChem committed Nov 29, 2023
    Configuration menu
    Copy the full SHA
    b4c5d30 View commit details
    Browse the repository at this point in the history

Commits on Nov 30, 2023

  1. Removed the empty line

    @QuChem
    QuChem committed Nov 30, 2023
    Configuration menu
    Copy the full SHA
    1aa3522 View commit details
    Browse the repository at this point in the history

Commits on Dec 12, 2023

  1. implement cclib into gaussian.py

    @QuChem
    QuChem committed Dec 12, 2023
    Configuration menu
    Copy the full SHA
    10ae387 View commit details
    Browse the repository at this point in the history

Commits on Dec 20, 2023

  1. Convert QCElemental inputs to Gaussian inputs

    @QuChem
    QuChem committed Dec 20, 2023
    Configuration menu
    Copy the full SHA
    11fc097 View commit details
    Browse the repository at this point in the history

  2. Convert QCElemental inputs to Gaussian inputs

    @QuChem
    QuChem committed Dec 20, 2023
    Configuration menu
    Copy the full SHA
    ee0dcb4 View commit details
    Browse the repository at this point in the history

Commits on Jan 10, 2024

  1. Add input generator

    @QuChem
    QuChem committed Jan 10, 2024
    Configuration menu
    Copy the full SHA
    f93420c View commit details
    Browse the repository at this point in the history

  2. Improved the parse_output function

    @QuChem
    QuChem committed Jan 10, 2024
    Configuration menu
    Copy the full SHA
    3050155 View commit details
    Browse the repository at this point in the history

Commits on Jan 18, 2024

  1. Add versioning

    @QuChem
    QuChem committed Jan 18, 2024
    Configuration menu
    Copy the full SHA
    b1097be View commit details
    Browse the repository at this point in the history

Commits on Jan 23, 2024

  1. Improved parse_output function

    @QuChem
    QuChem committed Jan 23, 2024
    Configuration menu
    Copy the full SHA
    a5265b6 View commit details
    Browse the repository at this point in the history

Commits on Feb 1, 2024

  1. the parse_output function extracts more data

    @QuChem
    QuChem committed Feb 1, 2024
    Configuration menu
    Copy the full SHA
    5d73c9f View commit details
    Browse the repository at this point in the history

Commits on Feb 14, 2024

  1. Cleaning gaussian.py

    @QuChem
    QuChem committed Feb 14, 2024
    Configuration menu
    Copy the full SHA
    6eb55e4 View commit details
    Browse the repository at this point in the history

Commits on Feb 16, 2024

  1. Create programs.py

    @QuChem
    QuChem committed Feb 16, 2024
    Configuration menu
    Copy the full SHA
    aad52cf View commit details
    Browse the repository at this point in the history

  2. Add gaussian to base.py

    @QuChem
    QuChem committed Feb 16, 2024
    Configuration menu
    Copy the full SHA
    ce55302 View commit details
    Browse the repository at this point in the history

Commits on Mar 1, 2024

  1. Delete qcengine/programs.py

    @QuChem
    QuChem committed Mar 1, 2024
    Configuration menu
    Copy the full SHA
    0ccc8ef View commit details
    Browse the repository at this point in the history

Commits on Mar 14, 2024

  1. Changed "Gaussian" to "gaussian"

    @QuChem
    QuChem committed Mar 14, 2024
    Configuration menu
    Copy the full SHA
    30e2579 View commit details
    Browse the repository at this point in the history

Commits on Apr 11, 2024

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

    @QuChem
    QuChem committed Apr 11, 2024
    Configuration menu
    Copy the full SHA
    d76c5e7 View commit details
    Browse the repository at this point in the history

Commits on Apr 12, 2024

  1. Handle the fchk file in gaussian.py

    @QuChem
    QuChem committed Apr 12, 2024
    Configuration menu
    Copy the full SHA
    95d16f0 View commit details
    Browse the repository at this point in the history

Commits on Jun 12, 2024

  1. Dependency cclib check

    @QuChem
    QuChem committed Jun 12, 2024
    Configuration menu
    Copy the full SHA
    61216dd View commit details
    Browse the repository at this point in the history

  2. gaussian.py encompasses g09 and g16

    @QuChem
    QuChem committed Jun 12, 2024
    Configuration menu
    Copy the full SHA
    a2ff5c8 View commit details
    Browse the repository at this point in the history

Commits on Jul 15, 2024

  1. Extract different energy values

    @QuChem
    QuChem committed Jul 15, 2024
    Configuration menu
    Copy the full SHA
    ab23bb6 View commit details
    Browse the repository at this point in the history

Commits on Jul 16, 2024

  1. reordered the if-else statement

    @QuChem
    QuChem committed Jul 16, 2024
    Configuration menu
    Copy the full SHA
    5df8272 View commit details
    Browse the repository at this point in the history