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

Fixes vdW rmin_half / sigma conversion #808

Merged
merged 6 commits into from
Jan 8, 2021
Merged

Fixes vdW rmin_half / sigma conversion #808

merged 6 commits into from
Jan 8, 2021

Commits on Jan 8, 2021

  1. Fixes rmin_half / sigma factor conversion (#807).

    SimonBoothroyd committed Jan 8, 2021
    Configuration menu
    Copy the full SHA
    2f6bc3f View commit details
    Browse the repository at this point in the history

  2. Add regression tests comparing energies to v0.8.0

    @mattwthompson
    mattwthompson committed Jan 8, 2021
    Configuration menu
    Copy the full SHA
    14c963f View commit details
    Browse the repository at this point in the history

  3. Move a methane in methane_multiconformer*sdf in by [0, 0, 2] angstroms

    @mattwthompson
    mattwthompson committed Jan 8, 2021
    Configuration menu
    Copy the full SHA
    ce44249 View commit details
    Browse the repository at this point in the history

  4. Merge remote-tracking branch 'upstream/master' into fix-vdw-sigma

    @mattwthompson
    mattwthompson committed Jan 8, 2021
    Configuration menu
    Copy the full SHA
    129a1eb View commit details
    Browse the repository at this point in the history

  5. Add MDTraj test dependency, make regression tests RDKit-only

    @mattwthompson
    mattwthompson committed Jan 8, 2021
    Configuration menu
    Copy the full SHA
    354838e View commit details
    Browse the repository at this point in the history

  6. Update release history

    @j-wags
    j-wags committed Jan 8, 2021
    Configuration menu
    Copy the full SHA
    7489780 View commit details
    Browse the repository at this point in the history