***** * Custom Job types and Job Settings can now be specified for the ligand Activation Strain workflow. * Removed ``CRSJob()`` and ``CRSResults()``; import them from PLAMS instead. * Import assertions from AssertionLib_ rather than CAT_. * WiP: Introduction of a new CAT template system (``WorkFlow()``).
0.2.3
***** * Moved the ligand bulkiness workflow from the `ligand` to the `qd` block in the CAT input. * Updated the formula for the ligand bulkiness calculation.
0.2.2
***** * Updated the ligand bulkiness workflow.
0.2.1
***** * Added a workflow for calculating ligand bulkiness.
0.2.0
***** * Implemented an interface to MATCH_: Multipurpose Atom-Typer for CHARMM. * Added the ``PSFContainer()`` and ``PRMContainer()`` classes handling .psf and .prm files, respectively. * Updated the handling of assertions, see ``CAT.assertions.assertion_manager``. * A couple of bug fixes to the ligand dissociation module(s). * Added tests.
0.1.4
***** * Bug fix: polyatomic ions are now properly dissociated in the ligand dissociation module(s).