Major release version 1.1

Major features

Nudged Elastic Band (Heejune Park)

• NEB integration with QCFractal (QCFractal required version: v0.56)
• An automated workflow for performing geometry optimization of the approximated TS structures from completed NEB calculations is available through QCFractal. (Heejune Park, Ben Pritchard)

Intrinsic Reaction Coordinate (Heejune Park)

Support for BigChem distributed computing engine (Heejune Park, Colton Hicks)

Rigid body optimizations (still needs unit test)

Centroid distance between two fragments added as a constraint

QUICK and CFOUR added as engines

Added tools for:

• CFOUR Z-matrix to Cartesian conversion
• Plotting and comparing performance with multiple runs
• Finite difference gradient testing

Minor features

• TeraChem QM/MM geometry optimizations now support AMBER and OpenMM inputs.
• Added “maxiter” to converge successfully upon hitting maximum number of cycles
• ASE can work with Work Queue now