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task #10663: Submission of Los Alamos Transferable Tight-binding for Energetics

Submitter:  Marc Cawkwell <cawkwell>
Submitted:  Thu 07 Oct 2010 04:50:45 PM UTC
   
 
Should Start On:  Thu 07 Oct 2010 12:00:00 AM UTC Should be Finished on:  Sun 17 Oct 2010 12:00:00 AM UTC
Category:  Project Approval Priority:  * 5 - Normal
Status:  Done Privacy:  Public
Assigned to:  alexfernandez Open/Closed:  Closed
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Wed 27 Oct 2010 11:15:03 PM UTC, comment #3: 

Wow, that was fast. Everything seems to be in order now, except that the README file needs also the copyright header (or, more precisely, a copyright footer -- for text files it is recommended to place licensing boilerplate at the end).

As a side note: the file Manual/LATTE_theGuide.pdf referenced in the README does not exist -- please make sure to mention the license when you put it together.

I will approve the project and let you do the required change (copyright info in the README) in the version control of your choice; I will leave this task open so we can check it out when you are ready. (By the way, I could not change the project name; I am sure you will figure it out once it is created.)

Welcome, and have fun!



I've approved your project--welcome on board! :-)

You'll receive a mail notification with further instructions shortly.

--
Happy hacking!

Alex Fernandez <alexfernandez>
Wed 27 Oct 2010 11:07:57 PM UTC, comment #2: 

Hi Alex,

I've updated the submission as follows:

1) I've included the text of the GPL v2.0 in the distribution as LICENSE_GPL-2.0

2) The source code and makefile has been tidied up into src/

3) A README has been included such that a user can compile and run without having to go through the manual.

4) The files that do not have the GPL header are not copyrightable - their contents will be published in the scientific literature.

I've uploaded a new tarball with these changes (with the manual removed because of file size requirements), please see LATTE_10_27_2010.tar.gz.

Finally, while the full name of the code is Los Alamos Transferable Tight-binding for Energetics, I would like it to go by LATTE. Could this be changed in the submission as the former is rather unwieldy.

Many thanks,

Marc

(file #21846)

Marc Cawkwell <cawkwell>
Wed 27 Oct 2010 09:02:38 PM UTC, comment #1: 

Hi Marc,

I am reviewing your submission on behalf of Savannah. First of all, sorry for the delay.

There are a few issues with your submission:

  • The file Copyright_and_License.txt has information about the license, and it seems to be compatible with the GPL, but I don't see a copy of the GPL within your project.
  • Source files are spread all over the tree; I don't know anything about Fortran conventions, but having a source/ directory and every .f90 file in there seems like a good idea.
  • There is no README file which lets users know how to use your project. I assume it is only for specialists so maybe it is not required.
  • Finally, some data files don't have the required GPL header. I take it that it is not necessary (they are not copyrighteable) and there is also an additional Copyright_and_License.txt file on every directory, but it would be nice to have confirmation about this.


Of these only the first one is mandatory. Could you provide an updated tarball so we can continue with the review process? Thanks!

Alex Fernandez <alexfernandez>
Thu 07 Oct 2010 04:50:45 PM UTC, original submission:  

A new project has been registered at Savannah
This project account will remain inactive until a site admin approves or discards the registration.


Registration Administration


While this item will be useful to track the registration process, approving or discarding the registration must be done using the specific Group Administration page, accessible only to site administrators, effectively logged as site administrators (superuser):



Registration Details


  • Name: Los Alamos Transferable Tight-binding for Energetics
  • System Name:  latte
  • Type: non-GNU software & documentation
  • License: GNU General Public License v2 or later (Copyright 2010.  Los Alamos National Security, LLC. This material was produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos National Laboratory (LANL), which is operated by Los Alamos National Security, LLC for the U.S. Department of Energy. The U.S. Government has rights to use, reproduce, and distribute this software.  NEITHER THE GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS SOFTWARE.  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.

 
Additionally, this program is free 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. Accordingly, this program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.
)




Description:

LATTE is a FORTRAN90 code for computing the energy of, and forces acting on, atoms in molecular materials using an implementation of the self-consistent charge transfer tight-binding approximation. Advanced algorithms allow computational cost to scale linearly with the number of atoms, in single or double precision, facilitating large-scale, long-duration molecular dynamics simulations of dynamic phenomena using an explicitly quantum mechanical method. Furthermore, these algorithms offer a straightforward path toward parallelization on multi-core/multi-processor (MPI and/or OpenMP) and hybrid hardware architectures, including GPUs (CUDA). Precise energy conservation in quantum-molecular dynamics is made possible via the extended Lagrangian Born-Oppenheimer molecular dynamics formalism. Medium and long-range interactions in molecular materials are described and bond-making and breaking events are tolerated via spin polarization. LATTE facilitates high-fidelity atomistic simulations of static and dynamic phenomena in condensed and gas phases where interatomic interactions are some combination of covalent, electrostatic, and van der Waals bonding.


Other Software Required:

LAPACK, Freely-available (http://www.netlib.org/lapack/LICENSE), http://www.netlib.org/lapack/

BLAS, Freely-available (http://www.netlib.org/lapack/LICENSE), http://www.netlib.org/blas/.


Tarball URL:

http://savannah.gnu.org/submissions_uploads/LATTE_GPL_10_7_2010.tar.gz


Marc Cawkwell <cawkwell>

 

(Note: upload size limit is set to 16384 kB, after insertion of the required escape characters.)

Attach Files:
   
   
Comment:
   

Attached Files
file #21846:  LATTE_10_27_2010.tar.gz added by cawkwell (130KiB - application/x-gzip - Modified submission)

 

Depends on the following items: None found

Items that depend on this one: None found

 

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    Follow 5 latest changes.

    Date Changed by Updated Field Previous Value => Replaced by
    2010-10-27 alexfernandez StatusIn Progress Done
        Open/ClosedOpen Closed
    2010-10-27 cawkwell Attached File- Added LATTE_10_27_2010.tar.gz, #21846
    2010-10-27 alexfernandez StatusNone In Progress
        Assigned toNone alexfernandez

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