Oliver Beckstein

icon indicating a website link https://becksteinlab.physics.asu.edu icon indicating an email [email protected]

icon company Arizona State University icon location Tempe, AZ, USA icon location I lead a computational research group in the Department of Physics at Arizona State University (@Becksteinlab) and am a co-founder of @MDAnalysis.

Results 1098 comments of Oliver Beckstein

Skip observables contained in particle groups

Only format lines that you touch, otherwise the diff gets too noisy. There’s the darker linter/formatter action that tells you if you should fix any of your lines. Am 6/18/24...

Skip observables contained in particle groups

This failing test is flaky and is not related to your work. It will not block the PR. OliverAm 6/28/24 um 07:20 schrieb Fabian Zills ***@***.***>: There seems to be...

Skip observables contained in particle groups

@PythonFZ if you can have a quick look at my comments then we should be able to merge this PR soon.

Skip observables contained in particle groups

lgtm, thanks for adding the test @PythonFZ !

Skip observables contained in particle groups

Thank you for your contribution @PythonFZ ! 🎉

MAINT: Replace deprecated numpy assertions in coordinates/base.py

Thank you for reviewing @marinegor . I assigned the PR to you for merging, I hope that's ok!

Compatibility Request- GROMACS Martini (v3) Coarse-Grained Molecular Dynamics Structures (.gro or .pdb)

@BradyAJohnston you can read ITP files in MDAnalysis https://docs.mdanalysis.org/stable/documentation_pages/topology/ITPParser.html — I can't remember if there are limitations but it may be a start and avoid reinventing wheels.

update to Python 3.14 & release

Also requires https://github.com/Becksteinlab/numkit/issues/36