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

Warn when switching function cannot be applied #914

Merged
merged 15 commits into from
Mar 4, 2024
Merged

Warn when switching function cannot be applied #914

merged 15 commits into from
Mar 4, 2024

Commits on Feb 9, 2024

  1. REF: Move LAMMPS module

    @mattwthompson
    mattwthompson committed Feb 9, 2024
    Configuration menu
    Copy the full SHA
    ecb3013 View commit details
    Browse the repository at this point in the history

  2. BUG: Error if (unsupported) LAMMPS constraints found

    @mattwthompson
    mattwthompson committed Feb 9, 2024
    Configuration menu
    Copy the full SHA
    5df0013 View commit details
    Browse the repository at this point in the history

Commits on Feb 12, 2024

  1. ENH: Attempt to process bond constraints

    @mattwthompson
    mattwthompson committed Feb 12, 2024
    Configuration menu
    Copy the full SHA
    bfcfe65 View commit details
    Browse the repository at this point in the history

  2. FIX: Improve LAMMPS running and testing, skipping SHAKE

    @mattwthompson
    mattwthompson committed Feb 12, 2024
    Configuration menu
    Copy the full SHA
    30dd996 View commit details
    Browse the repository at this point in the history

Commits on Feb 13, 2024

  1. TST: Test polycyclic non-bonded energies 

    Ref #688
    @mattwthompson
    mattwthompson committed Feb 13, 2024
    Configuration menu
    Copy the full SHA
    84094d0 View commit details
    Browse the repository at this point in the history

Commits on Feb 14, 2024

  1. TST: Report diff in kcal/mol

    @mattwthompson
    mattwthompson committed Feb 14, 2024
    Configuration menu
    Copy the full SHA
    18d7162 View commit details
    Browse the repository at this point in the history

  2. TST: Do not use switching function

    @mattwthompson
    mattwthompson committed Feb 14, 2024
    Configuration menu
    Copy the full SHA
    de61ec3 View commit details
    Browse the repository at this point in the history

Commits on Feb 15, 2024

  1. Merge remote-tracking branch 'upstream/main' into lammps-constraints

    @mattwthompson
    mattwthompson committed Feb 15, 2024
    Configuration menu
    Copy the full SHA
    9258d6b View commit details
    Browse the repository at this point in the history

  2. ENH: Support constrained angles

    @mattwthompson
    mattwthompson committed Feb 15, 2024
    Configuration menu
    Copy the full SHA
    65dfd80 View commit details
    Browse the repository at this point in the history

Commits on Feb 29, 2024

  1. DOC: Raise warning when switching function cannot be applied

    @mattwthompson
    mattwthompson committed Feb 29, 2024
    Configuration menu
    Copy the full SHA
    5d79b84 View commit details
    Browse the repository at this point in the history

Commits on Mar 1, 2024

  1. Merge remote-tracking branch 'upstream/main' into switch-warn

    @mattwthompson
    mattwthompson committed Mar 1, 2024
    Configuration menu
    Copy the full SHA
    ac08925 View commit details
    Browse the repository at this point in the history

  2. Merge branch 'test-amber-polycyclic-nonbonded' into switch-warn

    @mattwthompson
    mattwthompson committed Mar 1, 2024
    Configuration menu
    Copy the full SHA
    5236d3c View commit details
    Browse the repository at this point in the history

  3. FIX: Fix merge

    @mattwthompson
    mattwthompson committed Mar 1, 2024
    Configuration menu
    Copy the full SHA
    eaa184d View commit details
    Browse the repository at this point in the history

Commits on Mar 4, 2024

  1. Merge branch 'lammps-constraints' into switch-warn

    @mattwthompson
    mattwthompson committed Mar 4, 2024
    Configuration menu
    Copy the full SHA
    0539e60 View commit details
    Browse the repository at this point in the history

  2. MAINT: Fix beta workflow

    @mattwthompson
    mattwthompson committed Mar 4, 2024
    Configuration menu
    Copy the full SHA
    8d24f31 View commit details
    Browse the repository at this point in the history