ECCE Release Notes Version 1.2
The intention of this page is to provide information specific to the Version 1.2 release of ECCE. This includes a brief description of new features and significant bug fixes. It also provides information about any patches applied since the initial release of V1.2. The last section summarizes all known significant errors with this release of ECCE. Workarounds are also provided with the problem if a workaround is known. For general information about the operation of ECCE please check out the ECCE FAQ.
What's new in V1.2?
- Spherical shells in basis are now allowed for NWChem DFT.
- Status is now updated if you quit ECCE whle a job is running.
- In the Basis Sets Tool, the number of Functions are recomputed when auxiliary basissets are added.
- In the Calculation Manager, "copy with last geometry" correctly copies the initial geometry from a geometry optimization calculation.
- Geometry optimization maximum steop size can be sensitive for the NWChem Driver search algorithm in the Calculation Editor.
Version 1.2 Specific Notes
- Nubs in the Builder can be overlapped after a clean.
Bondings sites or "nubs" in the Builder can wind up overlapped and invisible, or overlapping with bonds, after a clean. To fix this, use Add Hydrogens to replace all nubs with hydrogens and clean.
- Printing from tables causes table titles and/or menubars to appear disabled
After printing from a table you may see that menubars associated with the table appear disabled(SGI) or the title will become desensitized(Sun). For the menu items that should be enabled, it is still possible to select them even though they appear disabled.
- Progress gauges may have the same background and foreground colors
Occasionally the horizontal gauges used for displaying progress (eg. importing a calculation or computing molecular orbitals) appear with the same color for the foreground and the background. It is only a cosmetic problem so the code will produce the correct results.
- MO glyphs in the Calculation Viewer have problems.
Glyphs are computed correctly only for simple (no auxiliary polarization, diffuse, or Rydberg sets) that are Cartesian or that contain no functions higher than p. Also, there is a bug that can crash the Calculation Viewer if the glyph clipboard is repeatedly added to and cleared. These will be addressed in the next release.
- The 'Quit Gateway Only' option is no longer valid.
Cannot just exit the Gateway starting with V1.2. You should always select the 'Quit All' option when closing the Gateway. The Gateway is required for proper ECCE communications.