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Release Notes

Release Notes

Version 4.5.1 updates the version of NWChem bundled with ECCE to 5.1, integrates the Itanium processor distribution resulting in a single distribution for Linux, and adds some Builder and Calculation Viewer features. Version 4.5 features a redesigned Molecule Builder user interface along with a port to the cross platform wxWidgets toolkit. The Calculation Editor and Basis Set Tool were also ported to wxWidgets, but with less expansive GUI changes. Support for molecular dynamics potential mean force calculations was added along with enhancements to MD output plotting. Finally, the messaging server was swapped out for a more reliable implementation and NWFS archive integration was added for EMSL users. Version 4.0.2 adds support for running jobs on the EMSL HP Itanium cluster, mpp2, from outside the EMSL facility. Version 4.0.1 is primarily a bug fix release after the major 4.0 release. Fixes include the Calculation Viewer transient data loss and a bug fix with interpreting spherical or cartesian polarization of basis sets. Version 4.0 contains end-to-end support for molecular dynamics using the NWChem MD module, along with enhanced protein visualization and trajectory viewing. This version also begins the migration of ECCE application user interfaces from the UNIX/Linux X Window System Motif toolkit to the cross platform wxWidgets toolkit. Numerous other enhancements and bug fixes to previous releases have also been made.

ECCE 4.x Release Notes (pdf 113KB) - December 27, 2007

To learn more about previous releases of ECCE, see: