initial dummy version of fix_latte.cpp

# Settings that the LAMMPS build will import when this package is installed

latte_SYSINC  =

latte_SYSLIB  = -lgfortran

latte_SYSPATH =

# Settings that the LAMMPS build will import when this package library is used

latte_SYSINC =

latte_SYSLIB = -lifcore -lsvml -lompstub -limf

latte_SYSPATH = -L/opt/intel/fce/10.0.023/lib

This directory contains build settings for 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 ...  The LATTE

developement effort is led by Anders Niklasson, etc at LANLS.

To download, build, and install LATTE as a library on your system,

follow these steps.  We are working on scripts that will automate this

process.

Go to this web site: https://??? and download a current tarball.  The

tarball you download is "latte-??.tgz", which can be unpacked in this

directory or wherever you wish:

tar xvfz latte*tgz

Note that if you unpack and build LATTE in this directory, when you

download a new LAMMPS tarball, the files you have added here will be

lost.  So you likely want to build it somewhere else.

Build instructions for LATTE library ...

When you have successully built the LATTE library, you can build

LAMMPS with the LATTE package installed:

$ cd lammps/src

$ make yes-latte

$ make g++ (or whatever target you wish)

Note that the Makefile.lammps file in this directory is required to

allow the LAMMPS build to find the necessary LATTE files.  You should

not normally need to edit this file.

# Install/unInstall package files in LAMMPS

# mode = 0/1/2 for uninstall/install/update

mode=$1

# enforce using portable C locale

LC_ALL=C

export LC_ALL

# arg1 = file, arg2 = file it depends on

action () {

  if (test $mode = 0) then

    rm -f ../$1

  elif (! cmp -s $1 ../$1) then

    if (test -z "$2" || test -e ../$2) then

      cp $1 ..

      if (test $mode = 2) then

        echo "  updating src/$1"

      fi

    fi

  elif (test -n "$2") then

    if (test ! -e ../$2) then

      rm -f ../$1

    fi

  fi

}

# all package files with no dependencies

for file in *.cpp *.h; do

  action $file

done

# edit 2 Makefile.package files to include/exclude package info

if (test $1 = 1) then

  if (test -e ../Makefile.package) then

    sed -i -e 's/[^ \t]*latte[^ \t]* //' ../Makefile.package

    sed -i -e 's|^PKG_INC =[ \t]*|&-I../../lib/latte |' ../Makefile.package

    sed -i -e 's|^PKG_PATH =[ \t]*|&-L../../lib/latte |' ../Makefile.package

    #sed -i -e 's|^PKG_LIB =[ \t]*|&-llatte |' ../Makefile.package

    sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(latte_SYSINC) |' ../Makefile.package

    sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(latte_SYSLIB) |' ../Makefile.package

    sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(latte_SYSPATH) |' ../Makefile.package

  fi

  if (test -e ../Makefile.package.settings) then

    sed -i -e '/^include.*latte.*$/d' ../Makefile.package.settings

    # multiline form needed for BSD sed on Macs

    sed -i -e '4 i \

include ..\/..\/lib\/latte\/Makefile.lammps

' ../Makefile.package.settings

  fi

elif (test $1 = 0) then

  if (test -e ../Makefile.package) then

    sed -i -e 's/[^ \t]*latte[^ \t]* //' ../Makefile.package

  fi

  if (test -e ../Makefile.package.settings) then

    sed -i -e '/^include.*latte.*$/d' ../Makefile.package.settings

  fi

fi

This package provides a fix latte command which is a wrapper on the

LATTE DFTB code, so that molecular dynamics can be run with LAMMPS

using density-functional tight-binding quantum forces calculated by

LATTE.  More information on LATTE can be found at "web site".  Its

authors are Anders Niklasson, etc at LANL.

Using this package requires the LATTE code to be downloaded and built

as a library on your system.  The library can be downloaded and built

in lib/latte or elsewhere on your system, which must be done before

building LAMMPS with this package.  Details of the download, build, and

install process for LATTE are given in the lib/latte/README file, and

scripts are provided to help automate the process.  

Also see the LAMMPS manual for general information on building LAMMPS

with external libraries.  The settings in the Makefile.lammps file in

lib/latte must be correct for LAMMPS to build correctly with this

package installed.  However, the default settings should be correct in

most cases and the Makefile.lammps file usually will not need to be

changed.

Once you have successfully built LAMMPS with this package and the

LATTE library you can test it using an input file from the examples

dir:

./lmp_serial < lammps/examples/latte/in.latte

This pair style was written in collaboration with the LATTE

developers.