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

Some protocol updates: MDPs dict, vacuum check #43

Merged
merged 6 commits into from
Sep 25, 2024
Merged

Some protocol updates: MDPs dict, vacuum check #43

merged 6 commits into from
Sep 25, 2024

Commits on Sep 24, 2024

  1. Have MDPs be a dictionary rather than a list of file handles

    @hannahbaumann
    hannahbaumann committed Sep 24, 2024
    Configuration menu
    Copy the full SHA
    1d9b494 View commit details
    Browse the repository at this point in the history

  2. Move vacuuum disallowed check to Protocol creation

    @hannahbaumann
    hannahbaumann committed Sep 24, 2024
    Configuration menu
    Copy the full SHA
    77c91a3 View commit details
    Browse the repository at this point in the history

  3. Update token

    @hannahbaumann
    hannahbaumann committed Sep 24, 2024
    Configuration menu
    Copy the full SHA
    4094ed2 View commit details
    Browse the repository at this point in the history

Commits on Sep 25, 2024

  1. Add interchange environment variable to protocol

    @hannahbaumann
    hannahbaumann committed Sep 25, 2024
    Configuration menu
    Copy the full SHA
    02b5830 View commit details
    Browse the repository at this point in the history

  2. [pre-commit.ci] auto fixes from pre-commit.com hooks 

    for more information, see https://pre-commit.ci
    @pre-commit-ci
    pre-commit-ci[bot] committed Sep 25, 2024
    Configuration menu
    Copy the full SHA
    3a87cf6 View commit details
    Browse the repository at this point in the history

  3. Update openfe_gromacs/protocols/gromacs_md/md_methods.py 

    Co-authored-by: Irfan Alibay <[email protected]>
    @hannahbaumann @IAlibay
    hannahbaumann and IAlibay authored Sep 25, 2024
    Configuration menu
    Copy the full SHA
    6f45c9d View commit details
    Browse the repository at this point in the history