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

mamba update -c conda-forge mdanalysis

To update from PyPi with pip run

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