release 0.8.5

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

• use pandas.testing.assert_frame_equal by @orbeckst in #250
• modernized CI workflow by @orbeckst in #254
• Blacken by @orbeckst in #247
• test GROMACS 2023.1 (and use Py 3.11 for the all version test) by @orbeckst in #255

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

release 0.8.4

patch release to fix supported Python version metadata (no functional changes compared to 0.8.3)

What's Changed

• fix setup.py metadata by @orbeckst in #239

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

release 0.8.3

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

Minor fix, doc updates, and installation from conda packages is now possible.

Release 0.8.1

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

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

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

Release 0.6.2

Bug fixes.

Note that this is the last release that contains the bundled packages vmd (for remote execution of scripts in the vmd server), staging (obsolete), and numkit as well as gromacs.analysis. numkit is now available as a separate package at Becksteinlab/numkit.

Release 0.6.1

Bug fixes

Release 0.6.0

Major release with usability improvements but also backwards-incompatible configuration file changes

Performance improvements

• GromacsWrapper does not execute all tools on start up anymore but instead loads documentation lazily. This means that import gromacs is now instantaneous (instead of taking a few seconds)

Configuration

• The configuration file (.gromacswrapper.cfg) is not strictly necessary anymore and can be omitted when used with the new automatic tool loading feature.
• automatic tool loading from the environment (manually source GMXRC and either Gromacs 4 or 5 tools are picked up)
• automatic tool loading with GMXRC keyword in the Gromacs section of the config file (GromacsWrapper loads the GMXRC file and automatically loads the environment and all tools)
• Backwards-incompatible change: The Gromacs 5 syntax for tools ("gmx:toolname") is not supported any more in the config file (and an error will be raised). Instead, just provide the driver in the tools keyword, e.g. tools = gmx and all tools are automatically set up).

For more details see the new docs on configuring GromacsWrapper.