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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.
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