Restore continuous NPT periodic-boundary unwrapping
Restore continuous NPT periodic-boundary unwrapping: a task in SWE-bench-Science (Harbor dataset). You are repairing a scientific trajectory-analysis workflow in the supplied MDAnalysis source snapshot. The workflow is used to remove artificial jumps caused by periodic boundary wrapping before…
The task
You are repairing a scientific trajectory-analysis workflow in the supplied MDAnalysis source snapshot. The workflow is used to remove artificial jumps caused by periodic boundary wrapping before quantities such as mean-square displacement and diffusion are calculated.
Part of OpenMOSS-Team/SWE-bench-Science.