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- generated draft based on CHANGELOG and release info on GitHub - manually checked and edited Assisted-by: Auto cursor
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@IAlibay feel free to use/edit for the release post. |
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(It builds fine with my local jekyll installation) |
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| MDAnalysis thanks [NumFOCUS][] for its continued support as our fiscal sponsor, | ||
| the [Chan Zuckerberg Initiative][] for supporting MDAnalysis under an EOSS5 award, | ||
| and the [National Science Foundation][NSF] for support under CSSI award |
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I did not include RMSF because we only just hired but if you think we should add them right away then I am not opposed!
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I wouldn't include, none of the work here was done with that funding.
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I have left it as is — please chime in if you want it changed.
IAlibay
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IAlibay
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Couple of brief comments from an initial read through. Thanks for writing this!
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| We are happy to release version 2.11.0 of MDAnalysis! | ||
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| This is a minor release of the MDAnalysis library, which means that it |
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This reads LLM generated, so my comment is more direct. As far as I can remember, this isn't a thing we usually say, personally I wouldn't want to have this statement / guarantee.
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It's directly from the previous release posts – https://www.mdanalysis.org/2025/10/26/release-2.10.0/ , https://www.mdanalysis.org/2025/03/11/release-2.9.0/, https://www.mdanalysis.org/2024/11/22/release-2.8.0/ — we've been writing it like this previously, so I actually have defen the LLM: it did exactly what I'd have done, namely template the new post on the old ones.
I can rewrite a little bit for variety ;-)
| Supported Python versions: **3.11, 3.12, 3.13, 3.14**. | ||
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| Supported Operating Systems: | ||
| - **Linux** (on [x86-64][]) |
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And ARM64.
We also release conda installs for ppc64le.
| * GROMACS TPR reader improvements: | ||
| * Support for TPR files written by GROMACS 2026 ([PR #5219][]) | ||
| * Linear angle potentials are read into the topology ([Issue #5361][], [PR #5372][]) | ||
| * Box vectors are available as `Universe.dimensions` ([Issue #5375][], [PR #5466][]) |
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| * Box vectors are available as `Universe.dimensions` ([Issue #5375][], [PR #5466][]) | |
| * Box vectors are now read from file and available as `Universe.dimensions` ([Issue #5375][], [PR #5466][]) |
| the upstream PyDSSP 0.9.1 fix ([Issue #4913][], [PR #5065][]) | ||
| * Faster distance calculations, with a selectable distance `backend` | ||
| (for example `"distopia"`), and hydrogen-bond detection that respects | ||
| periodic boundary conditions ([PR #5182][]) |
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Is this more of a fix than an enhancement?
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| #### Fixes: | ||
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| * Positions and velocities read from TPR files are converted to MDAnalysis |
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I would maybe group the TPR fixes, like we do for enhancements.
| ([PR #5374][]) | ||
| * Fixed reading of older TPR files written before GROMACS 5.1 (TPX version | ||
| < 103) ([Issue #5145][], [PR #5146][]) | ||
| * Fixed periodic-boundary handling for triclinic boxes in `apply_PBC()` |
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Maybe would be good to have this as the first item, given that it's the most concerning bug.
| example a rhombic dodecahedron); `pkdtree` in boxes with both `b_x` | ||
| and `c_y` non-zero (for example a truncated octahedron). | ||
| * NumPy boolean arrays passed to `AnalysisBase.run(frames=...)` are treated | ||
| as frame masks. Previously they were interpreted as integer frame indices |
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"Where True was parsed as frame 1 and False frame 0" - I think this might be worth saying more explicitly so that folks who are newer to python understand the issue.
- addressed @IAlibay's comments - added an initial highlight sentence for mmCIF/PDBx support - reorganized fixes so that all analysis-related ones are together - clarified AtomicDistances changes and linked to docs
fixes #525
Draft post based on CHANGELOG and release information.
Generated with cursor's default model and manually checked and edited.