diff --git a/_posts/2025-10-26-release-2.10.0.md b/_posts/2025-10-26-release-2.10.0.md new file mode 100644 index 00000000..57baeca5 --- /dev/null +++ b/_posts/2025-10-26-release-2.10.0.md @@ -0,0 +1,131 @@ +--- +layout: post +title: Release 2.10.0 of MDAnalysis +--- + +We are happy to release version 2.10.0 of MDAnalysis! + +This is a minor release of the MDAnalysis library, which means that it +contains enhancements, bug fixes, deprecations, and other +backwards-compatible changes. + + +## Supported environments + +This release supports NumPy 2.0+ and offers backwards compatibility +through to NumPy 1.26.0. + +Supported Python versions: **3.11, 3.12, 3.13, 3.14**. +Note: not all optional dependencies currently work with Python 3.14. + +Supported Operating Systems: + - **Linux** (on [x86-64][]) + - **Windows** (on [x86-64][]) + - **MacOS** (on [x86-64][] and [ARM64][]) + + +## Upgrading to MDAnalysis version 2.10.0 + +To update with `mamba` (or `conda`) from the [conda-forge channel][] run + +```bash +mamba update -c conda-forge mdanalysis +``` + +To update from [PyPi][] with `pip` run + +```bash +python -m pip install --upgrade MDAnalysis +``` + +For more help with installation see the [installation instructions in the User Guide][]. +Make sure you are using a Python version compatible with MDAnalysis +before upgrading (Python >= 3.11). + + +## Notable changes + +For a full list of changes, bug fixes and deprecations see the [CHANGELOG][]. + +#### Enhancements: + +* Support for setting custom `dt` when reading/writing XTC and TRR trajectories ([PR #4908][]) +* New parallelization support for the following analyses: + * `LinearDensity` ([PR #5007][]) + * `PersistenceLength` ([PR #5074][]) + * `InterRDF` and `InterRDF_s` ([PR #4884][]) +* Enable the selection of distance library backend in RDF analyses ([PR #5038][]) +* Improve the speed of the GROMOS11 reader ([PR #5080][]) +* Improvements to the RDKit inferring code ([PR #4305][]) +* Support for position and velocity reading from TPR files ([PR #4873][]) +* Support for non-linear time averaged MSD ([PR #5066][]) +* Support for interactive MD (IMDv3) stream reading using the IMDReader and the [imdclient][] package ([PR #4923][]) +* Performance improvements to `InterRDF_s` ([PR #5073][]) + +#### Changes: + +* The output precision for LAMMPS DATA files is now set to 10 decimals ([PR #5053][]) +* Support for Python 3.10 was removed in line with [SPEC 0][] ([PR #5121][]) +* Bond order and charges inferring code from the RDKit converter has been moved to + a new `RDKitInferring` module ([PR #4305][]) + +## Author statistics + +This release was the work of 25 contributors, **16** of which are **new contributors**. + +Our **new contributors** are: + +* @namiroues +* @lexi-x +* @BHM-Bob +* @yuyuan871111 +* @jpkrowe +* @TRY-ER +* @Abdulrahman-PROG +* @pbuslaev +* @tulga-rdn +* @Gareth-elliott +* @schuhmc +* @gitsirsha +* @Pradyumn-cloud +* @amruthesht +* @gitzhangch +* @raulloiscuns + + +## Acknowledgements + +MDAnalysis thanks [NumFOCUS][] for its continued support as our fiscal sponsor and +the [Chan Zuckerberg Initiative][] for supporting MDAnalysis under EOSS4 and EOSS5 awards. + +— @IAlibay on behalf of the [MDAnalysis Team][] + + +---- + + +[SPEC 0]: https://scientific-python.org/specs/spec-0000/ +[x86-64]: https://en.wikipedia.org/wiki/X86-64 +[ARM64]: https://en.wikipedia.org/wiki/Apple_M1 +[installation instructions in the User Guide]: https://userguide.mdanalysis.org/stable/installation.html +[conda-forge channel]: https://anaconda.org/conda-forge/mdanalysis +[PyPi]: https://pypi.org/project/MDAnalysis/ +[NumFOCUS]: https://www.numfocus.org +[CHANGELOG]: https://github.com/MDAnalysis/mdanalysis/blob/release-2.10.0/package/CHANGELOG +[Chan Zuckerberg Initiative]: https://chanzuckerberg.com/ +[MDAnalysis Team]: {{ site.baseurl }}/pages/team +[MDAKits]: https://mdakits.mdanalysis.org/ +[distopia]: https://github.com/MDAnalysis/distopia +[imdclient]: https://imdclient.readthedocs.io/ +[PR #4908]: https://github.com/MDAnalysis/mdanalysis/pull/4908 +[PR #5007]: https://github.com/MDAnalysis/mdanalysis/pull/5007 +[PR #4884]: https://github.com/MDAnalysis/mdanalysis/pull/4884 +[PR #5038]: https://github.com/MDAnalysis/mdanalysis/pull/5038 +[PR #5080]: https://github.com/MDAnalysis/mdanalysis/pull/5080 +[PR #4305]: https://github.com/MDAnalysis/mdanalysis/pull/4305 +[PR #4873]: https://github.com/MDAnalysis/mdanalysis/pull/4873 +[PR #5066]: https://github.com/MDAnalysis/mdanalysis/pull/5066 +[PR #4923]: https://github.com/MDAnalysis/mdanalysis/pull/4923 +[PR #5073]: https://github.com/MDAnalysis/mdanalysis/pull/5073 +[PR #5053]: https://github.com/MDAnalysis/mdanalysis/pull/5053 +[PR #5121]: https://github.com/MDAnalysis/mdanalysis/pull/5121