Releases · pnnl/isicle

Beta release of upcoming/in-progress version 2 functionality.

What's Changed

Add adduct ensemble functionality by @smcolby in #12
Tinker overhaul by @jessbade in #13
Add method to add implicit hydrogens by @smcolby in #15
Fix XTB single point optimization functionality by @smcolby in #17
Version change by @jessbade in #19
RDKit MD by @jessbade in #24
Add ORCA as QM backend by @smcolby in #26
Reenable attribute propagation from QM result to geometry instance by @smcolby in #31
Update to rdkit md default by @jessbade in #35
Incorporate charge handling by @smcolby in #36
Overhaul MD code to support decoupling of separate run/parsing functionality by @smcolby in #37
Separate parsers by @smcolby in #33
Remove openbabel by @smcolby in #40
Separate finish and parse functionality by @smcolby in #41
Update conda recipe and actions for continuous integration by @smcolby in #42
Update continuous integration to use rattler-build by @smcolby in #43

Full Changelog: v0.1.0...v2.0.0-beta