broadway-edft - Broadway V1.0.0

Initial release of Broadway code. This version has been used in several publications and implements core routines for solving ensemble DFT problems.

Issues: * The way 'plans' are dealt with is sub-optimal and will be changed majorly in the next release * The code can get stuck in local minima (not sure if this is a theory or algorithm problem) * It does not always fail gracefully

- Python
Published by gambort almost 2 years ago