|
| 1 | +--- |
| 2 | +layout: post |
| 3 | +title: Release 2.10.0 of MDAnalysis |
| 4 | +--- |
| 5 | + |
| 6 | +We are happy to release version 2.10.0 of MDAnalysis! |
| 7 | + |
| 8 | +This is a minor release of the MDAnalysis library, which means that it |
| 9 | +contains enhancements, bug fixes, deprecations, and other |
| 10 | +backwards-compatible changes. |
| 11 | + |
| 12 | + |
| 13 | +## Supported environments |
| 14 | + |
| 15 | +This release supports NumPy 2.0+ and offers backwards compatibility |
| 16 | +through to NumPy 1.26.0. |
| 17 | + |
| 18 | +Supported Python versions: **3.11, 3.12, 3.13, 3.14**. |
| 19 | +Note: not all optional dependencies currently work with Python 3.14. |
| 20 | + |
| 21 | +Supported Operating Systems: |
| 22 | + - **Linux** (on [x86-64][]) |
| 23 | + - **Windows** (on [x86-64][]) |
| 24 | + - **MacOS** (on [x86-64][] and [ARM64][]) |
| 25 | + |
| 26 | + |
| 27 | +## Upgrading to MDAnalysis version 2.10.0 |
| 28 | + |
| 29 | +To update with `mamba` (or `conda`) from the [conda-forge channel][] run |
| 30 | + |
| 31 | +```bash |
| 32 | +mamba update -c conda-forge mdanalysis |
| 33 | +``` |
| 34 | + |
| 35 | +To update from [PyPi][] with `pip` run |
| 36 | + |
| 37 | +```bash |
| 38 | +python -m pip install --upgrade MDAnalysis |
| 39 | +``` |
| 40 | + |
| 41 | +For more help with installation see the [installation instructions in the User Guide][]. |
| 42 | +Make sure you are using a Python version compatible with MDAnalysis |
| 43 | +before upgrading (Python >= 3.11). |
| 44 | + |
| 45 | + |
| 46 | +## Notable changes |
| 47 | + |
| 48 | +For a full list of changes, bug fixes and deprecations see the [CHANGELOG][]. |
| 49 | + |
| 50 | +#### Enhancements: |
| 51 | + |
| 52 | +* Support for setting custom `dt` when reading/writing XTC and TRR trajectories ([PR #4908][]) |
| 53 | +* New parallelization support for the following analyses: |
| 54 | + * `LinearDensity` ([PR #5007][]) |
| 55 | + * `PersistenceLength` ([PR #5074][]) |
| 56 | + * `InterRDF` and `InterRDF_s` ([PR #4884][]) |
| 57 | +* Enable the selection of distance library backend in RDF analyses ([PR #5038][]) |
| 58 | +* Improve the speed of the GROMOS11 reader ([PR #5080][]) |
| 59 | +* Improvements to the RDKit inferring code ([PR #4305][]) |
| 60 | +* Support for position and velocity reading from TPR files ([PR #4873][]) |
| 61 | +* Support for non-linear time averaged MSD ([PR #5066][]) |
| 62 | +* Support for interactive MD (IMDv3) stream reading using the IMDReader and the [imdclient][] package ([PR #4923][]) |
| 63 | +* Performance improvements to `InterRDF_s` ([PR #5073][]) |
| 64 | + |
| 65 | +#### Changes: |
| 66 | + |
| 67 | +* The output precision for LAMMPS DATA files is now set to 10 decimals ([PR #5053][]) |
| 68 | +* Support for Python 3.10 was removed in line with [SPEC 0][] ([PR #5121][]) |
| 69 | +* Bond order and charges inferring code from the RDKit converter has been moved to |
| 70 | + a new `RDKitInferring` module ([PR #4305][]) |
| 71 | + |
| 72 | +## Author statistics |
| 73 | + |
| 74 | +This release was the work of 25 contributors, **16** of which are **new contributors**. |
| 75 | + |
| 76 | +Our **new contributors** are: |
| 77 | + |
| 78 | +* @namiroues |
| 79 | +* @lexi-x |
| 80 | +* @BHM-Bob |
| 81 | +* @yuyuan871111 |
| 82 | +* @jpkrowe |
| 83 | +* @TRY-ER |
| 84 | +* @Abdulrahman-PROG |
| 85 | +* @pbuslaev |
| 86 | +* @tulga-rdn |
| 87 | +* @Gareth-elliott |
| 88 | +* @schuhmc |
| 89 | +* @gitsirsha |
| 90 | +* @Pradyumn-cloud |
| 91 | +* @amruthesht |
| 92 | +* @gitzhangch |
| 93 | +* @raulloiscuns |
| 94 | + |
| 95 | + |
| 96 | +## Acknowledgements |
| 97 | + |
| 98 | +MDAnalysis thanks [NumFOCUS][] for its continued support as our fiscal sponsor and |
| 99 | +the [Chan Zuckerberg Initiative][] for supporting MDAnalysis under EOSS4 and EOSS5 awards. |
| 100 | + |
| 101 | +— @IAlibay on behalf of the [MDAnalysis Team][] |
| 102 | + |
| 103 | + |
| 104 | +---- |
| 105 | + |
| 106 | + |
| 107 | +[SPEC 0]: https://scientific-python.org/specs/spec-0000/ |
| 108 | +[x86-64]: https://en.wikipedia.org/wiki/X86-64 |
| 109 | +[ARM64]: https://en.wikipedia.org/wiki/Apple_M1 |
| 110 | +[installation instructions in the User Guide]: https://userguide.mdanalysis.org/stable/installation.html |
| 111 | +[conda-forge channel]: https://anaconda.org/conda-forge/mdanalysis |
| 112 | +[PyPi]: https://pypi.org/project/MDAnalysis/ |
| 113 | +[NumFOCUS]: https://www.numfocus.org |
| 114 | +[CHANGELOG]: https://github.com/MDAnalysis/mdanalysis/blob/release-2.10.0/package/CHANGELOG |
| 115 | +[Chan Zuckerberg Initiative]: https://chanzuckerberg.com/ |
| 116 | +[MDAnalysis Team]: {{ site.baseurl }}/pages/team |
| 117 | +[MDAKits]: https://mdakits.mdanalysis.org/ |
| 118 | +[distopia]: https://github.com/MDAnalysis/distopia |
| 119 | +[imdclient]: https://imdclient.readthedocs.io/ |
| 120 | +[PR #4908]: https://github.com/MDAnalysis/mdanalysis/pull/4908 |
| 121 | +[PR #5007]: https://github.com/MDAnalysis/mdanalysis/pull/5007 |
| 122 | +[PR #4884]: https://github.com/MDAnalysis/mdanalysis/pull/4884 |
| 123 | +[PR #5038]: https://github.com/MDAnalysis/mdanalysis/pull/5038 |
| 124 | +[PR #5080]: https://github.com/MDAnalysis/mdanalysis/pull/5080 |
| 125 | +[PR #4305]: https://github.com/MDAnalysis/mdanalysis/pull/4305 |
| 126 | +[PR #4873]: https://github.com/MDAnalysis/mdanalysis/pull/4873 |
| 127 | +[PR #5066]: https://github.com/MDAnalysis/mdanalysis/pull/5066 |
| 128 | +[PR #4923]: https://github.com/MDAnalysis/mdanalysis/pull/4923 |
| 129 | +[PR #5073]: https://github.com/MDAnalysis/mdanalysis/pull/5073 |
| 130 | +[PR #5053]: https://github.com/MDAnalysis/mdanalysis/pull/5053 |
| 131 | +[PR #5121]: https://github.com/MDAnalysis/mdanalysis/pull/5121 |
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