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.

Release 0.5.1

This patch release contains bug fixes and one small change in the internals of core.Command (new use_shell keyword).

Release 0.5.0

• Python 2.7 is required (earlier versions are not supported anymore)
• Support for Gromacs 5.x is now the default
  • You can use custom driver prefixes such as gmx or gmx_mpi in your gromacswrapper.cfg file to customize the tools that are being made available.
  • Gromacs 4.6.x still works. typically, GromacsWrapper scripts ought to be able to either use Gromacs 4 or Gromacs 5 because a number of compatibility hacks are included that make Gromacs 5 tools also appear under Gromacs 4 names.
• Removed GridMAT-MD and gridmatmd plugin (no demand and thus no longer supported)

v0.4.0

Primitive support for Gromacs 5.x and we are now on RTD: gromacswrapper.readthedocs.org

v0.3.3

Small improvements and updated all links to the new repository and site.