ParFit 1.2

Major new capabilities:

• Handling any atom type through an extendable database atomic properties
• A new keyword for specifying the energy reference point for RMSE calculations
• A new keyword for specifying the step interval for CVS printouts

ParFit 1.1

Major new capabilities:

• bond and angle optimization
• possible use of (anti-)symmetric parameter constraints
• Gout.py creates comp-type files
• parallelization
• full set of examples
• improved user-friendliness
• extended documentation

ParFit 1.0

Triple bonds and 0.2 fmin tolerance

Two changes:
1) Proper detection of triple bonds
2) The default tolerance of fin is changed to 0.2

alpha

ParFit0.9 (alpha)

Initial commit of ParFit version 0.9.