[XtalOpt-devel] Release candidate for XtalOpt r8.0: New duplicate matching method, XtalComp

[David Lonie]

Hi folks,

I've just merged a new duplicate matching method, XtalComp, into the
master branch of XtalOpt. This algorithm provides a direct comparison
of the atomic coordinates, eliminating the intermediate representation
("fingerprint") that XtalOpt used to use when comparing crystal
structures. Our preliminary tests have shown improved search
performance using the new method. Note that there are still a few
false negatives that result from noise in the lattice specification,
but the algorithm is much more robust overall than the previous
implementation.

The code will remain in the master branch for testing for at least the
next two weeks, and a windows installer built from the current master
branch is here:

http://xtalopt.openmolecules.net/xtalopt/win32/RCs/XtalOpt-Avogadro-r8.0rc1-1.1.0-win32.exe

If there are no major issues reported after the testing period is
over, the new code will be merged into the stable branch, and XtalOpt
r8.0 will be released.

The XtalComp algorithm has been extensively documented in an upcoming
publication. Once more details are available, I will post a link to
the paper on this list. XtalComp has been released under the "New" BSD
3-clause license (which is about as open as open-source can be), and
the code is available free of charge here:

http://github.com/dlonie/XtalComp

Happy hunting!

Dave