2.1.1

What's Changed

• Psi4 minimum version check by @jthorton in #300
• Default pre-optimisation method changed to xtb in #300 to ensure better reliability. This means qubekit 2.1.1 onwards conda-forge package will include xtb-python.

Full Changelog: 2.1.0...2.1.1

2.1.0

Major Update

QUBEKit has been significantly updated and reworked since the last release to be more stable, reproducible and offers an easier fitting experience. Users of old ini config files will now need to generate json workflow files that contain all configurable options for more information see here.

Notable points

• psi4 can now be used to generate charges with an implicit solvent, and with its new MBIS features AIM analysis can be performed
• Virtual sites are now fit by QUBEKit using an updated method (previously done in onetep) to an AIM multipole expansion.
• QUBEKit now uses the conda-forge version of chargemol only install this via conda install chargemol -c conda-forge.
• QUBEKit now pre-optimises molecules before full QM optimisation and can use XTB or ANI ML methods alongside force fields such as openff or gaff.
• QUBEKit now has an interface to qforce to derive many bonded parameters in the force field via hessian fitting.

Test release.

This is a test release for the conda-forge recipe.