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

Read a trajectory recording as an MDAnalysis Universe #23

Merged
merged 4 commits into from
Oct 9, 2023
Merged

Read a trajectory recording as an MDAnalysis Universe #23

merged 4 commits into from
Oct 9, 2023

Commits on Oct 9, 2023

  1. Read a trajectory recording as an MDAnalysis Universe 

    MDAnalysis is a powerful tool to analyse MD trajectories. However, there
are only limited facilities to allow loading a Narupa trajectory into an
MDAnalysis Universe. Indeed, `narupa.mdanalysis.converter` can create a
Universe from a FrameData, but it cannot work with a trajectory,
especially not a trajectory as recorded by the rust server or by
nanover-recorder.

This commit adds the `narupa.mdanalysis.universe` module that implements
a reader and a parser for Narupa trajectory recordings.
    @jbarnoud
    jbarnoud committed Oct 9, 2023
    Configuration menu
    Copy the full SHA
    a23de29 View commit details
    Browse the repository at this point in the history

  2. Fox formatting

    @jbarnoud
    jbarnoud committed Oct 9, 2023
    Configuration menu
    Copy the full SHA
    49b31c7 View commit details
    Browse the repository at this point in the history

  3. Fix lint issues

    @jbarnoud
    jbarnoud committed Oct 9, 2023
    Configuration menu
    Copy the full SHA
    492a076 View commit details
    Browse the repository at this point in the history

  4. More formatting

    @jbarnoud
    jbarnoud committed Oct 9, 2023
    Configuration menu
    Copy the full SHA
    e8b0701 View commit details
    Browse the repository at this point in the history