Open source density functional tight binding molecular dynamics.

#LA-CC-10-004

Copyright 2010 Triad National Security, LLC. All rights reserved.

This program was produced under U.S. Government contract 89233218CNA000001 for Los Alamos National Laboratory (LANL), which is operated by Triad National Security, LLC for the U.S. Department of Energy/National Nuclear Security Administration.

All rights in the program are reserved by Triad National Security, LLC, and the U.S. Department of Energy/National Nuclear Security Administration. The Government is granted for itself and others acting on its behalf a nonexclusive, paid-up, irrevocable worldwide license in this material to reproduce, prepare derivative works, distribute copies to the public, perform publicly and display publicly, and to permit others to do so.

This is open source software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; version 2.0 of the License. If software is modified to produce derivative works, such modified software should be clearly marked, so as not to confuse it with the version available from LANL. Full text of the GNU General Public License can be found in the License file in the main development branch of the repository.

Enter in the LATTE directory (cd ~/LATTE) and modify the makefile.CHOICES file according to your operative system, libraries, compiler, etc. There are several examples of makefile.CHOICES files inside the makefiles directory (~/LATTE/makefiles) that could be used as a template to replace the makefile.CHOICES that is located in the main directory.

To build the code just type make inside the main directory as follows:

      $ cd; cd ~/LATTE
      $ make; make test

The latter should build the code and test it with some examples that are located in ~/LATTE/tests.

To build LATTE with CMake:

$ cd; cd ~/LATTE
$ mkdir build
$ cd build
$ cmake ../cmake -D<OPTIONS>=<VALUE>
$ make

Some useful options are OPENMP (ON or OFF), DO_MPI and PROGRESS. For a full list of options use a CMake GUI, e.g. ccache or cache-gui.

Nicolas Bock (T-1) Marc Cawkwell (T-1) Josh D. Coe (T-1) Aditi Krishnapriyan (T-1 & Stanford) Matthew P. Kroonblawd (T-1 & Mizzou) Adam Lang (T-1) Chang Liu (T-1 & NCSU) Enrique Martinez Saez (MST-8) Susan M. Mniszewski (CCS-3) Christian F. A. Negre (T-1) Anders M. N. Niklasson (T-1) Edward Sanville (T-1) Mitchell A. Wood (T-1 & Purdue) Ping Yang (T-1)

Los Alamos National Laboratory

To cite the code, please proceed as follows:

with the following bibtex citation:

@misc{LATTE,
  title = {LATTE},
  url = {https://github.com/lanl/LATTE},
  author = {N. Bock and M. J. Cawkwell and J. D. Coe and A. Krishnapriyan and M. P. Kroonblawd and A. Lang and and C. Liu and E. Martinez Saez and S. M. Mniszewski and C. F. A. Negre and A. M. N. Niklasson and E. Sanville and M. A. Wood and P. Yang},
  year = {2008}
}

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