Release Notes
ECCE 7.x Release Notes (pdf 2.3MB) - August 1, 2013
- ECCE 7.x Releases
- Version 7.0 adds condensed phase reaction rate predictions by supporting NWChem Plane-wave module metadynamics calculations. A small number of other enhancements have been made regarding basis sets as well as upgrading the bundled version of NWChem and the Apache HTTPD server. A 64-bit binary distribution as well as a source code distribution are available from the ECCE download page.
- ECCE 6.x Releases
- Version 6.4 is the open source release of ECCE. ECCE is available under the terms of the same Educational Community License (ECL) 2.0 used by NWChem and an EMSL software use agreement is no longer needed. Both 32- and 64-bit binary distributions as well as a source code distribution can be downloaded. Additionally, the most recent NWChem 6.1.1 release is now bundled with ECCE.
- Version 6.3 includes the first ECCE source code distribution along with an automated build script and build instructions. This allows sites to build both ECCE and the third party software ECCE uses on their own Linux platform. A 64-bit binary distribution of ECCE is also available for the first time in addition to the 32-bit binary distribution.
- Version 6.2 replaces password enryption with an in-memory cache for data server and compute host passwords that is synchronized between existing and newly started applications to minimize prompting.
- Version 6.1 supports building periodic systems and setting up NWChem Plane-Wave Density Functional Theory calculations plus allows more explicit control for password prompting and bundles NWChem 6.0.
- 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.
- ECCE 5.x Releases
- 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.
- ECCE 4.x Releases
- 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.
To learn more about previous releases of ECCE, see:
- Version 6.x Release Notes (pdf 1.0MB)
- Version 5.x Release Notes - March 10, 2009 (pdf 87KB)
- Version 4.x Release Notes - December 27, 2007 (pdf 113KB)
- Version 3.2.x Release Notes - April 5, 2006 (pdf 183KB)
- Version 3.1 Release Notes - August 15, 2003 (pdf 227KB)
- Version 3.0 Release Notes - November 13, 2002 (pdf 281KB)
- Version 2.1 Release Notes - February 11, 2002 (pdf 309KB)
- Version 2.0 Release Notes - July 17, 2001
- Version 1.5 Release Notes - December 1, 1999
- Version 1.4.2 Release Notes - June 11, 1999
- Version 1.4.1 Release Notes - January 15, 1999
- Version 1.4 Release Notes - October 8, 1998
- Version 1.3 Release Notes - June 19, 1998
- Version 1.2 Release Notes - March 26, 1998