[XtalOpt-devel] New Version Announcement of XtalOpt

[Eva Zurek]

Dear XtalOpt Users,

We are happy to announce the official release of XtalOpt version 9.0. 
Linux, Windows and Mac versions are available at xtalopt.github.io. A few 
of the new features include:

   - Added support for the LSF and LoadLeveler queuing systems.
   - Added support for the SIESTA program package.
   - Optional removal of unnecessary files for VASP calculations.
   - Option to rank all current structures and export structures to a new 
subdirectory as .cml, CONTCAR, or .got.
   - Implemented an extension for an automated stochastic docking program 
(RandomDock) that supports MOPAC, ADF, GAMESS and Gaussian as back-end 
molecular quantum chemistry engines.
   - Set a final number of structures to be generated before termination of 
the search.
   - Changing the minimum and maximum cell vectors now directly influences 
the minimum and maximum volume for the cell.
   - Incorporated the XtalComp library for duplicate structure removal 
(niching).
   - Added the "mitosis" function, which increases the local order of 
structures in the initial generation by repl
icating a unit cell to create a supercell for constructing the starting 
structure.
   - Numerous misc bug-fixes.

For a more complete list of new features, check out our new website 
xtalopt.github.io

Best Regards
Eva

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Dr. Eva Zurek

Associate Professor
Department of Chemistry
University at Buffalo
State University of New York
331 Natural Sciences Complex
Buffalo, NY 14260-3000

email:  ezurek at buffalo.edu
phone:  +1-716-645-4332
fax:    +1-716-645-6963
www:    http://www.acsu.buffalo.edu/~ezurek/
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