News

!!!20. 10. 2009
New script [geometry_reorder] for reordering geometry.

!!!14. 8. 2009
New optimization criteria added, '''gradient norm replaced by gradient RMS in the default set'''.

!!!12. 8. 2009
New interface [AMBER_NAB|AMBER_NAB interface]

!!!21. 7. 2009
Modules [cuby_scan] and [cuby_dataset] can now use paralell execution of calculations using keyword  ::distributed::.

!!!20. 7. 2009
Install & update scripts install_* merged into script installcuby.

!!!14. 7. 2009
Module cuby_intopt merged into cuby_optimize. Optimization is now single job type.

!!!9. 7. 2009
Script [geometry_scan] added

!!!11. 6. 2009
Kinetic monte carlo simulation program '''kmc''' added.

!!!8. 6. 2009
Module [cuby_scan] added

!!!1. 6. 2009
New module [cuby_dataset] for automated calculation of predefined datasets.

!!!27. 5. 2009
New module cuby_intopt for geometry optimization in redundant or delocalized internal coordinates. Implementation of coordinate transformation also allows to use more efficient hessian estimate for optimizations in cartesian coordinates (used with RFO driver).

!!! 30. 4. 2009
The [geometry] script can now write its output into file.

!!! 24. 4. 2009
New tool [measure]

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