1.0.6

• New validation module which wraps MolProbity
• Packaging functions can now filter models based on validation score
• Implemented CLI function mktraj, which wraps the class MkTraj - used for writing models as XTC-format trajectories
• Various minor changes and bug fixes

Release 1.0.5

• Bug fixes for quickmodel and manual_overrides functionality

Release 1.0.4

• added functionality for fixing protonation states for specific residues during refinement stages

Release 1.0.3

Modeller dependency is now installed via conda.

Fixed bug in package_for_fah. Function also now uses renumbered topologies if available, and only outputs a single system and integrator file for each target

Release 1.0.2

Minor bugfix to new mpi4py import code.

Release 1.0.1

More robust handling of mpi4py package on OS X.

Release 1.0

v1.0 production release

Release 0.2

Initial release.
Ensembler is a software pipeline for automating omics-scale protein modeling and simulation setup.