chrinide/xtalopt

Official public repository for the XtalOpt crystallographic evolutionary algorithm

XtalOpt

XtalOpt searches for the global minimum of a crystal structure's potential energy surface using an evolutionary algorithm. It is licensed with the "New" BSD license.

More information can be found at http://xtalopt.github.io.

Installation

An up-to-date copy of the installation instructions is maintained at:

http://xtalopt.github.io/install.html

There is also a tutorial available at:

http://xtalopt.github.io/tut.html

License

The "New" BSD License. See COPYING.

Authors

All contributors, in alphabetical order:

• Patrick Avery [email protected]
• Zackary Falls [email protected]
• Allison Vacanti [email protected]

========= Included sources from various projects are found under:

• external/pugixml https://pugixml.org/
• external/randSpg http://xtalopt.openmolecules.net/randSpg/randSpg.html
• external/spglib https://atztogo.github.io/spglib/
• external/xtalcomp http://xtalopt.openmolecules.net/xtalcomp/xtalcomp.html

These files, other than some minor modifications for interoperability with XtalOpt/libglobalsearch, are the works of the copyright holders specified in the source files.