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

Write charge in elementary charge unit (XML writer) #794

Merged
merged 14 commits into from
Jan 16, 2024
Merged

Write charge in elementary charge unit (XML writer) #794

merged 14 commits into from
Jan 16, 2024

Commits on Dec 20, 2023

  1. make default charge to be written out elementary_charge instead of co… 

    …ulomb
    @daico007
    daico007 committed Dec 20, 2023
    Configuration menu
    Copy the full SHA
    c340117 View commit details
    Browse the repository at this point in the history

  2. Merge branch 'main' of https://github.com/mosdef-hub/gmso into write_… 

    …charge_in_elementary
    @daico007
    daico007 committed Dec 20, 2023
    Configuration menu
    Copy the full SHA
    e86a6c5 View commit details
    Browse the repository at this point in the history

  3. [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 Dec 20, 2023
    Configuration menu
    Copy the full SHA
    98f04c3 View commit details
    Browse the repository at this point in the history

Commits on Jan 11, 2024

  1. Merge branch 'main' into write_charge_in_elementary

    @daico007
    daico007 committed Jan 11, 2024
    Configuration menu
    Copy the full SHA
    89efe3a View commit details
    Browse the repository at this point in the history

  2. change default behavior for json writer

    @daico007
    daico007 committed Jan 11, 2024
    Configuration menu
    Copy the full SHA
    1071b02 View commit details
    Browse the repository at this point in the history

  3. [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 Jan 11, 2024
    Configuration menu
    Copy the full SHA
    c54dff1 View commit details
    Browse the repository at this point in the history

Commits on Jan 15, 2024

  1. add missing alias for atom restraint

    @daico007
    daico007 committed Jan 15, 2024
    Configuration menu
    Copy the full SHA
    2521750 View commit details
    Browse the repository at this point in the history

  2. Merge branch 'write_charge_in_elementary' of https://github.com/daico… 

    …007/gmso into write_charge_in_elementary
    @daico007
    daico007 committed Jan 15, 2024
    Configuration menu
    Copy the full SHA
    0e99dd5 View commit details
    Browse the repository at this point in the history

  3. change the types check in json writer to be a awarning

    @daico007
    daico007 committed Jan 15, 2024
    Configuration menu
    Copy the full SHA
    3cd710a View commit details
    Browse the repository at this point in the history

  4. Merge branch 'main' into write_charge_in_elementary

    @daico007
    daico007 committed Jan 15, 2024
    Configuration menu
    Copy the full SHA
    2b03f19 View commit details
    Browse the repository at this point in the history

  5. fix unit test

    @daico007
    daico007 committed Jan 15, 2024
    Configuration menu
    Copy the full SHA
    4302517 View commit details
    Browse the repository at this point in the history

  6. Merge branch 'write_charge_in_elementary' of https://github.com/daico… 

    …007/gmso into write_charge_in_elementary
    @daico007
    daico007 committed Jan 15, 2024
    Configuration menu
    Copy the full SHA
    57aa96f View commit details
    Browse the repository at this point in the history

  7. Merge branch 'main' into write_charge_in_elementary

    @daico007
    daico007 committed Jan 15, 2024
    Configuration menu
    Copy the full SHA
    7c4a76c View commit details
    Browse the repository at this point in the history

  8. Update gmso/core/atom_type.py 

    Co-authored-by: CalCraven <54594941+CalCraven@users.noreply.github.com>
    @daico007 @CalCraven
    daico007 and CalCraven committed Jan 15, 2024
    Configuration menu
    Copy the full SHA
    f802a41 View commit details
    Browse the repository at this point in the history