PyMOlyze

OpenGL 3D rendering was implemented. An atom is
highlighted in 3D when choosing an atom or orbital
for population analysis. Structural changes can be
observed during an optimization. A Cartesian
coordinate editor is available for any step of the
optimization, with functions for translating or
rotating a molecule. Structures can be saved as
XYZ, PDB, internal coordinates, or other
coordinates. Charge decomposition analysis can be
performed using the method developed by Frenking
et al. Fragment analysis can be performed to study
bonding interactions by determining contributions
of fragment MOs to molecular MOs.

The interface has been switched to Qt4. This release uses the cclib parser library. It has support for GAMESS, GAMESS-UK, and PCGAMESS, improved ADF support, Mayer's Bond Orders, and speed improvements in MPA, CSPA, and OPA methods. Jaguar support has been temporarily removed. There are minor interface improvements. Density of States has been temporarily removed. There is a fully drag and drop interface on all three platforms.

File parsing has been changed to a class-based method instead of a function-based method so that new calculation types could be supported more easily. ADF support has been added (in addition to the previous support for Gaussian and Jaguar). Minor error detection for missing information has been added.