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Bump mdanalysis from 2.7.0 to 2.8.0 #1066

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@dependabot dependabot bot commented on behalf of github Nov 25, 2024

Bumps mdanalysis from 2.7.0 to 2.8.0.

Release notes

Sourced from mdanalysis's releases.

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).
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@dependabot dependabot bot added the dependencies Pull requests that update a dependency file label Nov 25, 2024
@dependabot dependabot bot force-pushed the dependabot/pip/mdanalysis-2.8.0 branch from 03d0613 to 6dc6978 Compare November 25, 2024 08:21
Bumps [mdanalysis](https://github.com/mdanalysis/mdanalysis) from 2.7.0 to 2.8.0.
- [Release notes](https://github.com/mdanalysis/mdanalysis/releases)
- [Commits](MDAnalysis/mdanalysis@package-2.7.0...package-2.8.0)

---
updated-dependencies:
- dependency-name: mdanalysis
  dependency-type: direct:production
  update-type: version-update:semver-minor
...

Signed-off-by: dependabot[bot] <[email protected]>
@dependabot dependabot bot force-pushed the dependabot/pip/mdanalysis-2.8.0 branch from 6dc6978 to da04730 Compare November 30, 2024 08:43
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