This directory contains links to the LATTE library which is required to use the LATTE package and its fix latte command in a LAMMPS input script.

Information about the LATTE DFTB code can be found at: https://github.com/lanl/LATTE

The LATTE development effort is led by Marc Cawkwell and Anders Niklasson at Los Alamos National Laboratory.

You can type "make lib-latte" from the src directory to see help on how to download and build this library via make commands, or you can do the same thing by typing "python Install.py" from within this directory, or you can do it manually by following the instructions below.

---

Instructions:

1. Download or clone the LATTE source code from https://github.com/lanl/LATTE. If you download a zipfile or tarball, unpack the tarball either in this /lib/latte directory or somewhere else on your system.

2. Modify the makefile.CHOICES according to your system architecture and compilers. Check that the MAKELIB flag is ON in makefile.CHOICES and finally, build the code via the make command % make

3. Create three soft links in this dir (lib/latte) E.g if you built LATTE in this dir: % ln -s ./LATTE-master/src includelink % ln -s ./LATTE-master liblink % ln -s ./LATTE-master/src/latte_c_bind.o filelink

4. Choose a Makefile.lammps.* file appropriate for your compiler (GNU gfortran or Intel ifort) and copy it to Makefile.lammps. Note that you may need to edit Makefile.lammps for paths and compiler options appropriate to your system.

---

When these steps are complete you can build LAMMPS with the LATTE package installed:

% cd lammps/src % make yes-latte % make g++ (or whatever target you wish)

Note that if you download and unpack a new LAMMPS tarball, the "includelink" and "liblink" and "filelink" files will be lost and you will need to re-create them (step 3). If you built LATTE in this directory (as opposed to somewhere else on your system), you will also need to repeat steps 1,2,4.