Oliver Beckstein

Results 1098 comments of Oliver Beckstein

When reading the docs I also realized that there's the big warning note about "unwrapping" trajectories https://mdanalysis--5066.org.readthedocs.build/en/5066/documentation_pages/analysis/msd.html#computing-an-msd but that's outdated. I'll change it in this PR. You might just have...

Thank you for the detailed proposal. I am in favor of moving the light-weight IMDReader into MDAnalysis.coordinates as part of our effort to make MDAnalysis fully streaming capable. What are...

For quick overview, see @ljwoods2 's presentation [03-Streaming_MDAnalysis_Functionality-Woods.ipynb](https://github.com/MDAnalysis/imd-workshop-2024/blob/main/presentations/03-Streaming_MDAnalysis_Functionality-Woods.ipynb) from the IMD Streaming Workshop.

Thank you for getting the conda-forge package up, @hcho38 ! * https://github.com/conda-forge/imdclient-feedstock * https://anaconda.org/conda-forge/imdclient

@IAlibay and I had an offline discussion and he allowed me to summarize here: Irfan pointed out that having IMDReader in a kit has the advantage of faster development cycles...

I set the PR to *Work in progress* for the time being, just to indicate that we're not yet at the stage where the CI is working. Once the tests...

Yes, IMD.py seems to be the culprit. This problem will be gone once we have completed the split in imdclient.

With tests available and passing, this PR can definitely come out of draft status.

I did another read through the docs and found a few things. We're clearly converging to the complete version of code + docs + tests. Please also check the linter...

@yuxuanzhuang @IAlibay could you please check if your comments have been addressed and if that's the case, approve the PR?