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Release Notes

Version 6.0 extends ECCE into the domain of reaction kinetics by supporting rate constant predictions through the integration of the NWChem DirDyVTST module wth the POLYRATE code. Version 5.1 supports Microsoft Windows hosts through a VMware Player virtual machine that bundles ECCE in a CentOS Linux distribution, includes software OpenGL libraries to improve Linux platform support when hardware OpenGL libraries fail, and bundles NWChem 5.1.1. Version 5.0.1 primarily adds several Builder/Viewer features, restoring some pre-5.0 functionality and adding some new capability. Version 5.0 integrates a redesigned Calculation Viewer with the Builder to create a single unified visualization application and completes the open source wxWidgets GUI toolkit port of all ECCE applications. 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 Viewer features. Version 4.5 features a redesigned Builder user interface along with a port to the cross platform wxWidgets toolkit. The Electronic Structure 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 a bug fix release after the major 4.0 release. Fixes include the 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.

ECCE 6.x Release Notes (pdf 619KB) - April 29, 2009

To learn more about previous releases of ECCE, see: