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Releases: Marcello-Sega/pytim

minor fixes for py3.14

02 Jan 18:11
87f1ae3

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minor pickling fixes

Misc fixes with improved testing and SPEC-0 update

30 Dec 16:24
4707acb

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What's Changed

  • integrating pytim-notebooks testing in #461
  • SPEC-0 badge added in #468
  • reinstate codecov support in #472
  • improve coverage in #474
  • Reintroduced support for Openmm and Additional tests in #478
  • Voronoi fixes in #495
  • Replace numpy in1d usage with numpy.isin in #503
  • Update outdated dependencies (SPEC-0) by @github-actions[bot] in #510

Full Changelog: v1.0.4...v1.0.5

minor fix

04 Jun 11:14

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What's Changed

  • Minor fix of a bug that prevented using the path() method of the new TopologicalOrderParameter observable

Full Changelog: v1.0.3...v1.0.4

v1.0.3

04 Jun 10:33

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What's changed

  • New Features

    • Introduced TopologicalOrderParameter observable in #455
    • Added density toggle to Profile.get_values() for observable averaging
    • Enabled cluster selection in GITIM/SASA (by size or atom count) in #451
    • Support for cube file output and normalize option in writecube by @a-ws-m in #452
  • Fixes and Improvements

    • Addressed resource_filename deprecation warnings
    • Improved compatibility with MDAnalysis properties
  • Infrastructure

    • Migrated build system to pyproject.toml for modern Python packaging in #458

Full Changelog: v1.0.2...v1.0.3

v1.0.1: numpy2 and MDAnalysis 2.8 compatibility

02 Dec 11:39

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What's Changed

Full Changelog: v1.0.1...v1.0.2

v1.0.1: Update requirements, minor fixes

07 Aug 11:48

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v1.0.0

06 Aug 16:41

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Production/Stable

* automatic exclusion of atoms with zero radius from surface analysis
  (this creates artefacts especially with the triangulation in GITIM)
* updated documentation
* Chacon-Tarazona support removed (contact developers to reintroduce it if needed)
* ready for integration in MDAKits (see https://github.com/MDAnalysis/MDAKits)
* version bump to 1.0.0

v0.9.3

01 Jun 20:15

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  • adds extended contact angle observable
  • minor fixes

v0.9.2

10 May 08:25

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Minor fixes

v0.9.0

23 Jan 13:50
6dcfdfb

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  • fixes for MDAnalysis 2.0.0
  • switches to circleci

more in detail:

  • fix missing attributes
  • follow convention for numpy dtype
  • update interface for query_ball_point
  • fix in example calculation of profile
  • small python/numpy fixes
  • exclude openmm from tests for the time being
  • fix precision issue in orientation test