The first official release of MDSynthesis (0.6.0) is finally here! It can be installed directly from PyPI
pip install mdsynthesis
Note: because MDAnalysis isn't quite Python 3 ready, it's best to stick with Python 2.7 for using MDSynthesis for now.
, which had its beginnings in MDSynthesis, this release is the result of nearly 3 years of development, and it wouldn't have the form it has today without the feedback and efforts of the brave folks that gave it a go pre-release. Thanks for that.
: if you used MDSynthesis during pre-release, your existing Sims are unlikely to work. This is due to JSON schema changes and the removal of multiple universe functionality
. A conversion script for making usable Sims for this release from pre-release versions is forthcoming, and in the future schema updates, if present, will be applied automatically to Sims when using new versions of MDSynthesis.
Check out the full documentation
for details on how to use the MD-specific components MDSynthesis adds on top of datreant. Don't be shy to submit issues
. The work toward 0.7.0 will be focused on improving the documentation to make it easier for new users to jump right in without getting overwhelmed by the underlying complexity of datreant, as well as to make the integration with MDAnalysis tighter for less micromanagement of Universe details.