ljwoods2
ljwoods2
Fixes #3925 in part Changes made in this Pull Request: - Fixed all failing doctests in groups.py using sphinx directives - Updated groups.py with Black formatting Note: These tests will...
Fixes #4564 Changes made in this Pull Request: - Updated AlignTraj's writer constructor to take kwargs - Wrote test in test_align.py using xtc writer with "precision" kwarg PR Checklist ------------...
As per @hmacdope's request, here is how you can tweak PDBReader with a few lines of code to get it to read from an AWS S3 bucket: https://github.com/ljwoods2/mdanalysis/pull/2/files This allows...
## Expected behavior ## When creating an aligned trajectory which is written to a file rather than stored in memory, I want to be able to pass in kwargs to...
Changes made in this Pull Request: - Modified the ChainedReader's _format_hint to not catch Zarr groups This is just one way I am proposing to allow future compatibility with the...
Fixes #4713 Changes made in this Pull Request: - Added a minimal example "DaskTimeseriesAnalysisBase` - Modified the `H5MDReader` to expose a `dasktimeseries` method - Created example notebook PR Checklist ------------...
## Is your feature request related to a problem? ## This idea follows up on @orbeckst's suggestion from a few months ago and a discussion with @hmacdope about making full...
## Is your feature request related to a problem? ## Streaming trajectories directly into MDAnalysis is one of the [MDA 3.0 milestones](https://www.mdanalysis.org/2023/10/25/towards_3.0/). Specifically, streaming a trajectory directly from a simulation...
## Is your feature request related to a problem? ## Related to #4827: for MDAnalysis to function with live simulation streams, the `AnalysisBase` must be modified to account for a...