Commit 054c5258 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

remove REAX and MEAM from src folder

parent 8b5887bf

src/MEAM/Install.sh

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# 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

  test -f ${file} && 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]*meam[^ \t]* //' ../Makefile.package

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

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

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

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

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

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

  fi



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

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

    # multiline form needed for BSD sed on Macs

    sed -i -e '4 i \

include ..\/..\/lib\/meam\/Makefile.lammps

' ../Makefile.package.settings

  fi



elif (test $1 = 0) then



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

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

  fi



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

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

  fi



fi

src/MEAM/README

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This package implements the MEAM potential as a LAMMPS pair style.



This package uses an external library in lib/meam which must be

compiled before making LAMMPS.  See the lib/meam/README file and the

LAMMPS manual for information on building LAMMPS with external

libraries.  The settings in the Makefile.lammps file in that directory

must be correct for LAMMPS to build correctly with this package

installed.



The person who created the MEAM library and this pair style is Greg

Wagner (while at Sandia, now at Northwestern U).

src/MEAM/pair_meam.cpp

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File deleted.

Preview size limit exceeded, changes collapsed.

src/MEAM/pair_meam.h

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/* -*- c++ -*- ----------------------------------------------------------

   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator

   http://lammps.sandia.gov, Sandia National Laboratories

   Steve Plimpton, sjplimp@sandia.gov



   Copyright (2003) Sandia Corporation.  Under the terms of Contract

   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains

   certain rights in this software.  This software is distributed under

   the GNU General Public License.



   See the README file in the top-level LAMMPS directory.

------------------------------------------------------------------------- */



#ifdef PAIR_CLASS



PairStyle(meam,PairMEAM)



#else



#ifndef LMP_PAIR_MEAM_H

#define LMP_PAIR_MEAM_H



extern "C" {

  void meam_setup_global_(int *, int *, double *, int *, double *, double *,

                         double *, double *, double *, double *, double *,

                         double *, double *, double *, double *, double *,

                         double *, double *, int *);

  void meam_setup_param_(int *, double *, int *, int *, int *);

  void meam_setup_done_(double *);



  void meam_dens_init_(int *, int *, int *, int *, int *,

                       double *, int *, int *, int *, int *,

                       double *, double *, double *, double *,

                       double *, double *,

                       double *, double *, double *, double *, double *,

                       int *);



  void meam_dens_final_(int *, int *, int *, int *, int *, double *, double *,

                        int *, int *, int *,

                        double *, double *, double *, double *,

                        double *, double *, double *,

                        double *, double *, double *, double *,

                        double *, double *,

                        double *, double *, double *, double *, int *);



  void meam_force_(int *, int *, int *, int *, int *, int *,

                   double *, double *, int *, int *, int *,

                   double *, int *, int *, int *, int *, double *, double *,

                   double *, double *, double *, double *, double *, double *,

                   double *, double *, double *, double *, double *, double *,

                   double *, double *, double *, double *, double *, double *, int *);



  void meam_cleanup_();

}





#include "pair.h"



namespace LAMMPS_NS {



class PairMEAM : public Pair {

 public:

  PairMEAM(class LAMMPS *);

  ~PairMEAM();

  void compute(int, int);

  void settings(int, char **);

  void coeff(int, char **);

  void init_style();

  void init_list(int, class NeighList *);

  double init_one(int, int);



  int pack_forward_comm(int, int *, double *, int, int *);

  void unpack_forward_comm(int, int, double *);

  int pack_reverse_comm(int, int, double *);

  void unpack_reverse_comm(int, int *, double *);

  double memory_usage();



 private:

  double cutmax;                // max cutoff for all elements

  int nelements;                // # of unique elements

  char **elements;              // names of unique elements

  double *mass;                 // mass of each element



  int *map;                     // mapping from atom types to elements

  int *fmap;                    // Fortran version of map array for MEAM lib



  int maxneigh;

  double *scrfcn,*dscrfcn,*fcpair;



  int nmax;

  double *rho,*rho0,*rho1,*rho2,*rho3,*frhop;

  double *gamma,*dgamma1,*dgamma2,*dgamma3,*arho2b;

  double **arho1,**arho2,**arho3,**arho3b,**t_ave,**tsq_ave;



  void allocate();

  void read_files(char *, char *);

  void neigh_strip(int, int *, int *, int **);

  void neigh_f2c(int, int *, int *, int **);

  void neigh_c2f(int, int *, int *, int **);

};



}



#endif

#endif



/* ERROR/WARNING messages:



W: The pair_style meam command is unsupported. Please use pair_style meam/c instead



UNDOCUMENTED



E: MEAM library error %d



A call to the MEAM Fortran library returned an error.



E: Illegal ... command



Self-explanatory.  Check the input script syntax and compare to the

documentation for the command.  You can use -echo screen as a

command-line option when running LAMMPS to see the offending line.



E: Incorrect args for pair coefficients



Self-explanatory.  Check the input script or data file.



E: Pair style MEAM requires newton pair on



See the newton command.  This is a restriction to use the MEAM

potential.



E: Cannot open MEAM potential file %s



The specified MEAM potential file cannot be opened.  Check that the

path and name are correct.



E: Incorrect format in MEAM potential file



Incorrect number of words per line in the potential file.



E: Unrecognized lattice type in MEAM file 1



The lattice type in an entry of the MEAM library file is not

valid.



E: Did not find all elements in MEAM library file



The requested elements were not found in the MEAM file.



E: Keyword %s in MEAM parameter file not recognized



Self-explanatory.



E: Unrecognized lattice type in MEAM file 2



The lattice type in an entry of the MEAM parameter file is not

valid.



*/

src/REAX/Install.sh

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# Install/unInstall package files in LAMMPS

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



mode=$1



# arg1 = file, arg2 = file it depends on



# enforce using portable C locale

LC_ALL=C

export LC_ALL



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

  test -f ${file} && 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]*reax[^ \t]* //' ../Makefile.package

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

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

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

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

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

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

  fi



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

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

    # multiline form needed for BSD sed on Macs

    sed -i -e '4 i \

include ..\/..\/lib\/reax\/Makefile.lammps

' ../Makefile.package.settings

  fi



elif (test $1 = 0) then



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

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

  fi



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

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

  fi



fi

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