[XtalOpt-devel] XtalOpt windows testing build available

[David Lonie]

Hi everyone,

I hope you're all enjoying the enjoying the end of the semester, and
the start of summer! Shortly after XtalOpt r6.1 was released about a
month ago, a number of users caught some bugs and requested new
features. It is exciting to hear your feedback, and I have corrected
the bugs that were reported and added support for two new queuing
systems. I invite all members of this list (and anyone you would like
to forward this email!) to test out a new build of XtalOpt with the
following changes:

Changes since r6.1:
* Added SLURM queue interface (new, tested)
* Added LSF (Load Sharing Facility) queue interface (new, experimental)
* Fix bug when structures are auto-killed on job failure.
* Fixed bug that clear all POTCAR data when deleting an optstep
* Fix bug that cause searches to stall when run overnight
* Cells with a negative matrix determinant are no longer submitted to
VASP (VASP will refuse to handle these)
* Fix bug when killing structures from the progress table
* Fixed bug in OpenBabel that set enthalpy values incorrectly for VASP
* New "Translate Atoms" tool added to Avogadro's crystallography extension

The new windows installer is available here:

http://xtalopt.openmolecules.net/xtalopt/win32/XtalOpt-Avogadro-r7.0.RC1-1.1.0-win32.exe

Feel free to test it out and report any issues you may have to me at
loniedavid at gmail.com. If no bugs are reported, this version is
scheduled to become XtalOpt r7, which will be release sometime next
week.

Dave