Skip to content

Release 2.8.0 of MDAnalysis

Latest
Latest
Compare
Choose a tag to compare
@IAlibay IAlibay released this 22 Nov 20:59
· 6 commits to develop since this release
package-2.8.0
1cfe404
This commit was created on GitHub.com and signed with GitHub’s verified signature.
GPG key ID: B5690EEEBB952194
Learn about vigilant mode.

Release 2.8.0 of MDAnalysis

This a minor release of MDAnalysis.

As of this release MDAnalysis is packaged under a LGPLv3+ license, and all code contributions are provided under the LGPLv2.1+ license.

This release supports NumPy 2.0+ and offers backwards compatibility through to NumPy 1.23.2

Supported Python versions:

  • 3.10, 3.11, 3.12, 3.13

Major features

See the CHANGELOG and our release blog post for more details.

  • The MDAnalysis package license has changed from GPLv3+ to LGPLv3+ and all code contributions are now under LGPLv2.1+
  • MDAnalysis now has a brand new guesser API (PR #3753). See the DefaultGuesser class for more information. Please note that default guessing of types and masses will change in MDAnalysis v3.0.
  • DSSP analysis analysis.DSSP module for protein secondary structure assignment, based on pydssp was added.
  • An iterative average structure method was added to analysis.align based on DOI 10.1021/acs.jpcb.7b11988.
  • The TPR reader has been updated to support Gromacs 2024.
  • The AnalysisBase class was enhanced through the introduction of a parallelization API (Issue #4158, PR #4304). Various analyses now support parallel computation, including; RMSD, GNMAnalysis, BAT, dihdral calculations, DSSP, and HydrogenBondAnalysis.

Notable changes / upcoming deprecations

  • MMTF support is now deprecated and will be removed in MDAnalysis v3.0. The fetch_mmtf method has been disabled as it no longer works.
  • MDAnalysis.analysis.hole2 has been moved to its own mdakit (mdahole2) and will be fully removed from the core library in MDAnalysis v3.0.
  • MDAnalysis.analysis.encore has been deprecated in favour of its own mdakit (mdaencore) and will be removed in MDAnalysis v3.0.
  • MDAnalysis.analysis.waterdynamics has been deprecated in favour of its own mdakit (waterdynamics) and will be removed in MDAnalysis v3.0.
  • MDAnalysis.analysis.psa has been deprecated in favour of its own mdakit (PathSimAnalysis) and will be removed in MDAnalysis v3.0.
  • The guess_bonds, vdwradii, fudge_factor, and lower_bound kwargs are deprecated for bond guessing during Universe creation.
    Instead, pass ("bonds", "angles", "dihedrals") into to_guess or force_guess during Universe creation, and the associated vdwradii, fudge_factor, and lower_bound kwargs into Guesser creation. Alternatively, if vdwradii, fudge_factor, and lower_bound are passed into Universe.guess_TopologyAttrs, they will override the previous values of those kwargs.
  • MDAnalysis.topology.guessers and MDAnalysis.topology.tables are deprecated in favour of the new Guessers API and will be removed in MDAnalysis v3.0.
  • Unknown masses are set to 0.0 for current version, this will be depracated in MDAnalysis v3.0.0 and replaced by :class:Masses' no_value_label attribute (np.nan).
Assets 2
Loading