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Releases: Becksteinlab/GromacsWrapper

release 0.9.1

19 Sep 01:45
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Patch-level releases with fixes only.

What's Changed

  • fix "DeprecationWarning: invalid escape sequence '\s'" by @orbeckst in #286
  • use importlib.resources instead of pkg_resources by @orbeckst in #284
  • replaced numpy.NAN,INF with numpy.nan,inf by @orbeckst in #292
  • configure codecov by @orbeckst in #293
  • some more regex string fixes; and: use numpy.nan instead of numpy.NAN by @hsk17 in #288
  • add automated deployment workflow by @orbeckst in #296

New Contributors

Full Changelog: release-0.9.0...release-0.9.1

Release 0.9.1 rc2 (testing deployment)

19 Sep 01:38
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Pre-release

What's Changed

  • fix "DeprecationWarning: invalid escape sequence '\s'" by @orbeckst in #286
  • use importlib.resources instead of pkg_resources by @orbeckst in #284
  • replaced numpy.NAN,INF with numpy.nan,inf by @orbeckst in #292
  • configure codecov by @orbeckst in #293
  • some more regex string fixes; and: use numpy.nan instead of numpy.NAN by @hsk17 in #288
  • add automated deployment workflow by @orbeckst in #296

New Contributors

Full Changelog: release-0.9.0...release-0.9.1-rc2

release 0.9.0

15 Jun 21:17
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With this release, GromacsWrapper discontinues support for legacy versions of Python; if you need support for Python 2.7 (ye served us well, RIP) of Python ≤3.8 please use the 0.8.5 release.

Python 3.9 - 3.12 are officially supported and tested on Linux and macOS. (Windows probably works, too, but we can't test it without GROMACS conda packages for Windows.)

The package is now also tested with GROMACS 2024, so we know GW works with GROMACS 4.6.5 to 2024.2.

Summary

Contributors: @orbeckst, @jandom, @njzjz

  • officially support Python 3.12 (PR #271, issue #263)

  • supports GROMACS 2024.2 (PR #280)

  • removed support for legacy Python (<= 3.8) (#259)

  • fixed GROMACS TOP reader not reading angle parameters from topology file (#261)

  • fixed Python 3.12: No module named ('pkg_resources' #263)

  • fixed AttributeDict does not support hasattr (#214)

  • fixed handle KeyboardInterrupts when using MDRunner.run() (#255 )

  • internally switched to pyproject.toml (#278)

  • Pending Deprecation for the gw-*.py scripts:

    The gw-*.py scripts are NOT anymore installed (it's technically messy with the new system #278 and requires code refactoring). They will likely be DEPRECATED. See issue #279 for more details and voice your opinion if you really need these scripts.

What's Changed

New Contributors

Full Changelog: release-0.8.5...release-0.9.0

release 0.8.5

16 Sep 19:21
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Patch-level release with no functional changes (only minor bug fixes and house-keeping, see below).

This is the last release to support very old Python versions (2.7, <3.7) — see #259 .

What's Changed

Full Changelog: release-0.8.4...release-0.8.5

release 0.8.4

14 Mar 00:00
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patch release to fix supported Python version metadata (no functional changes compared to 0.8.3)

What's Changed

Full Changelog: release-0.8.3...release-0.8.4

release 0.8.3

10 Mar 17:01
be3842b
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Minor bugfix and compatibility enhancement release.

What's Changed

  • now tested with GROMACS 2022
  • now tested with Python 3.10 & 3.11
  • confirmed support for GROMACS 4.6.5, 2018, 2019, 2020, 2021, 2022 on Python 2.7 and 3.6--3.11 on Linux and macOS
  • replaced deprecated logger.warn() with logger.warning() (#229)

Full Changelog: release-0.8.2...release-0.8.3

Release 0.8.2

09 Sep 21:17
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Minor fix, doc updates, and installation from conda packages is now possible.

Release 0.8.1

23 Jul 09:06
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Bug fixes and improved testing

  • see CHANGES for fixes (mostly to make it work under Python 3)
  • tested with Gromacs 2021.1, 2020.6, 2019.1, 2018.6, 4.6.5 (and Gromacs 5 and 2016.x should als work)
  • tested with Python 2.7 and 3.6 – 3.9
  • tested on Linux and macOS (Windows should work but we don't have Gromacs builds for testing)
  • updated style of the online docs

Release 0.8.0

30 Apr 08:19
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Major release of GromacsWrapper (see CHANGES for details).

Highlights:

  • tested with Gromacs 2019.1, 2018.4, 4.6.5 (and Gromacs 2016.x also works)
  • supported on Python 2.7 and 3.4+ (tested on 2.7 and 3.6/3.7)
  • better handling of _mpi and _d suffixes for Gromacs executables
  • new gromacs.release() command to show the Gromacs version string (such as "4.6.5" or "2019.1")
  • bug fixes

Release 0.7.0

09 Aug 10:16
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Major release of GromacsWrapper (see CHANGES for details).

Highlights:

  • supports Python 2.7.x and Python 3.5+ (Python 3.4 probably also works)
  • supports Gromacs 4.6.x, 5.x, 2016, 2018
  • obsolete code removed (fileformats.itp, fileformats.preprocessor, gromacs.analysis, gromacs.manager, vmd, staging)
  • numkit was moved to its own package https://github.com/Becksteinlab/numkit