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| layout: post | ||
| title: Release 2.10.0 of MDAnalysis | ||
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| We are happy to release version 2.10.0 of MDAnalysis! | ||
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| This is a minor release of the MDAnalysis library, which means that it | ||
| contains enhancements, bug fixes, deprecations, and other | ||
| backwards-compatible changes. | ||
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| ## Supported environments | ||
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| This release supports NumPy 2.0+ and offers backwards compatibility | ||
| through to NumPy 1.26.0. | ||
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| Supported Python versions: **3.11, 3.12, 3.13, 3.14**. | ||
| Note: not all optional dependencies currently work with Python 3.14. | ||
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| Supported Operating Systems: | ||
| - **Linux** (on [x86-64][]) | ||
| - **Windows** (on [x86-64][]) | ||
| - **MacOS** (on [x86-64][] and [ARM64][]) | ||
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| ## Upgrading to MDAnalysis version 2.10.0 | ||
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| To update with `mamba` (or `conda`) from the [conda-forge channel][] run | ||
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| ```bash | ||
| mamba update -c conda-forge mdanalysis | ||
| ``` | ||
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| To update from [PyPi][] with `pip` run | ||
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| ```bash | ||
| python -m pip install --upgrade MDAnalysis | ||
| ``` | ||
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| 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). | ||
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| ## Notable changes | ||
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| For a full list of changes, bug fixes and deprecations see the [CHANGELOG][]. | ||
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| #### Enhancements: | ||
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| * Support for `dt` in 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 stream reading using the IMDReader ([PR #4923][]) | ||
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| * Performance improvements to `InterRDF_s` ([PR #5073][]) | ||
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| #### Changes: | ||
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| * 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][]) | ||
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| ## Author statistics | ||
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| This release was the work of 25 contributors, **3** of which are **new contributors**. | ||
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| Our **new contributors** are: | ||
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| * @namiroues | ||
| * @lexi-x | ||
| * @BHM-Bob | ||
| * @yuyuan871111 | ||
| * @jpkrowe | ||
| * @TRY-ER | ||
| * @Abdulrahman-PROG | ||
| * @pbuslaev | ||
| * @tulga-rdn | ||
| * @Gareth-elliott | ||
| * @schuhmc | ||
| * @gitsirsha | ||
| * @Pradyumn-cloud | ||
| * @amruthesht | ||
| * @gitzhangch | ||
| * @raulloiscuns | ||
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| ## Acknowledgements | ||
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| MDAnalysis thanks [NumFOCUS][] for its continued support as our fiscal sponsor and | ||
| the [Chan Zuckerberg Initiative][] for supporting MDAnalysis under EOSS4 and EOSS5 awards. | ||
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| — @IAlibay on behalf of the [MDAnalysis Team][] | ||
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| ---- | ||
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| [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 | ||
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| [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 | ||
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