Loading doc/src/Section_commands.txt +2 −2 Original line number Diff line number Diff line Loading @@ -734,8 +734,8 @@ package"_Section_start.html#start_3. "smd/wall/surface"_fix_smd_wall_surface.html, "temp/rescale/eff"_fix_temp_rescale_eff.html, "ti/spring"_fix_ti_spring.html, "ttm/mod"_fix_ttm.html "wall/ees"_fix_wall_ees.html "ttm/mod"_fix_ttm.html, "wall/ees"_fix_wall_ees.html, "wall/region/ees"_fix_wall_ees.html :tb(c=6,ea=c) :line Loading doc/src/Section_packages.txt +32 −8 Original line number Diff line number Diff line Loading @@ -492,14 +492,38 @@ Minnesota). [Install or un-install:] Using this package requires the KIM library and its models (interatomic potentials) to be downloaded and installed on your system. The library can be downloaded and built in lib/kim or elsewhere on your system. Details of the download, build, and install process for KIM are given in the lib/kim/README file. Once that process is complete, you can then install/un-install the package and build LAMMPS in the usual manner: Before building LAMMPS with this package, you must first download and build the KIM library and include the KIM models that you want to use. You can do this manually if you prefer; follow the instructions in lib/kim/README. You can also do it in one step from the lammps/src dir, using a command like these, which simply invoke the lib/kim/Install.py script with the specified args. make lib-kim # print help message make lib-kim args="-b . none" # install KIM API lib with only example models make lib-kim args="-b . Glue_Ercolessi_Adams_Al__MO_324507536345_001" # ditto plus one model make lib-kim args="-b . OpenKIM" # install KIM API lib with all models make lib-kim args="-a EAM_Dynamo_Ackland_W__MO_141627196590_002" # add one model or model driver :pre Note that in LAMMPS lingo, a KIM model driver is a pair style (e.g. EAM or Tersoff). A KIM model is a pair style for a particular element or alloy and set of parameters, e.g. EAM for Cu with a specific EAM potential file. Also note that installing the KIM API library with all its models, may take around 30 min to build. Of course you only need to do that once. See the list of KIM model drivers here: https://openkim.org/kim-items/model-drivers/alphabetical See the list of all KIM models here: https://openkim.org/kim-items/models/by-model-drivers See the list of example KIM models included by default here: https://openkim.org/kim-api in the "What is in the KIM API source package?" section You can then install/un-install the package and build LAMMPS in the usual manner: make yes-kim make machine :pre Loading lib/atc/Install.pydeleted 100644 → 0 +1 −82 Original line number Diff line number Diff line #!/usr/bin/env python # install.py tool to do a generic build of a library # soft linked to by many of the lib/Install.py files # used to automate the steps described in the corresponding lib/README import sys,commands,os # help message help = """ Syntax: python Install.py -m machine -e suffix specify -m and optionally -e, order does not matter -m = peform a clean followed by "make -f Makefile.machine" machine = suffix of a lib/Makefile.* file -e = set EXTRAMAKE variable in Makefile.machine to Makefile.lammps.suffix does not alter existing Makefile.machine """ # print error message or help def error(str=None): if not str: print help else: print "ERROR",str sys.exit() # parse args args = sys.argv[1:] nargs = len(args) if nargs == 0: error() machine = None extraflag = 0 iarg = 0 while iarg < nargs: if args[iarg] == "-m": if iarg+2 > nargs: error() machine = args[iarg+1] iarg += 2 elif args[iarg] == "-e": if iarg+2 > nargs: error() extraflag = 1 suffix = args[iarg+1] iarg += 2 else: error() # set lib from working dir cwd = os.getcwd() lib = os.path.basename(cwd) # create Makefile.auto as copy of Makefile.machine # reset EXTRAMAKE if requested if not os.path.exists("Makefile.%s" % machine): error("lib/%s/Makefile.%s does not exist" % (lib,machine)) lines = open("Makefile.%s" % machine,'r').readlines() fp = open("Makefile.auto",'w') for line in lines: words = line.split() if len(words) == 3 and extraflag and \ words[0] == "EXTRAMAKE" and words[1] == '=': line = line.replace(words[2],"Makefile.lammps.%s" % suffix) print >>fp,line, fp.close() # make the library via Makefile.auto print "Building lib%s.a ..." % lib cmd = "make -f Makefile.auto clean; make -f Makefile.auto" txt = commands.getoutput(cmd) print txt if os.path.exists("lib%s.a" % lib): print "Build was successful" else: error("Build of lib/%s/lib%s.a was NOT successful" % (lib,lib)) if not os.path.exists("Makefile.lammps"): print "lib/%s/Makefile.lammps was NOT created" % lib lib/atc/Install.py 0 → 120000 +1 −82 Original line number Diff line number Diff line Install.py No newline at end of file lib/awpmd/Install.pydeleted 100644 → 0 +1 −82 Original line number Diff line number Diff line #!/usr/bin/env python # install.py tool to do a generic build of a library # soft linked to by many of the lib/Install.py files # used to automate the steps described in the corresponding lib/README import sys,commands,os # help message help = """ Syntax: python Install.py -m machine -e suffix specify -m and optionally -e, order does not matter -m = peform a clean followed by "make -f Makefile.machine" machine = suffix of a lib/Makefile.* file -e = set EXTRAMAKE variable in Makefile.machine to Makefile.lammps.suffix does not alter existing Makefile.machine """ # print error message or help def error(str=None): if not str: print help else: print "ERROR",str sys.exit() # parse args args = sys.argv[1:] nargs = len(args) if nargs == 0: error() machine = None extraflag = 0 iarg = 0 while iarg < nargs: if args[iarg] == "-m": if iarg+2 > nargs: error() machine = args[iarg+1] iarg += 2 elif args[iarg] == "-e": if iarg+2 > nargs: error() extraflag = 1 suffix = args[iarg+1] iarg += 2 else: error() # set lib from working dir cwd = os.getcwd() lib = os.path.basename(cwd) # create Makefile.auto as copy of Makefile.machine # reset EXTRAMAKE if requested if not os.path.exists("Makefile.%s" % machine): error("lib/%s/Makefile.%s does not exist" % (lib,machine)) lines = open("Makefile.%s" % machine,'r').readlines() fp = open("Makefile.auto",'w') for line in lines: words = line.split() if len(words) == 3 and extraflag and \ words[0] == "EXTRAMAKE" and words[1] == '=': line = line.replace(words[2],"Makefile.lammps.%s" % suffix) print >>fp,line, fp.close() # make the library via Makefile.auto print "Building lib%s.a ..." % lib cmd = "make -f Makefile.auto clean; make -f Makefile.auto" txt = commands.getoutput(cmd) print txt if os.path.exists("lib%s.a" % lib): print "Build was successful" else: error("Build of lib/%s/lib%s.a was NOT successful" % (lib,lib)) if not os.path.exists("Makefile.lammps"): print "lib/%s/Makefile.lammps was NOT created" % lib Loading
doc/src/Section_commands.txt +2 −2 Original line number Diff line number Diff line Loading @@ -734,8 +734,8 @@ package"_Section_start.html#start_3. "smd/wall/surface"_fix_smd_wall_surface.html, "temp/rescale/eff"_fix_temp_rescale_eff.html, "ti/spring"_fix_ti_spring.html, "ttm/mod"_fix_ttm.html "wall/ees"_fix_wall_ees.html "ttm/mod"_fix_ttm.html, "wall/ees"_fix_wall_ees.html, "wall/region/ees"_fix_wall_ees.html :tb(c=6,ea=c) :line Loading
doc/src/Section_packages.txt +32 −8 Original line number Diff line number Diff line Loading @@ -492,14 +492,38 @@ Minnesota). [Install or un-install:] Using this package requires the KIM library and its models (interatomic potentials) to be downloaded and installed on your system. The library can be downloaded and built in lib/kim or elsewhere on your system. Details of the download, build, and install process for KIM are given in the lib/kim/README file. Once that process is complete, you can then install/un-install the package and build LAMMPS in the usual manner: Before building LAMMPS with this package, you must first download and build the KIM library and include the KIM models that you want to use. You can do this manually if you prefer; follow the instructions in lib/kim/README. You can also do it in one step from the lammps/src dir, using a command like these, which simply invoke the lib/kim/Install.py script with the specified args. make lib-kim # print help message make lib-kim args="-b . none" # install KIM API lib with only example models make lib-kim args="-b . Glue_Ercolessi_Adams_Al__MO_324507536345_001" # ditto plus one model make lib-kim args="-b . OpenKIM" # install KIM API lib with all models make lib-kim args="-a EAM_Dynamo_Ackland_W__MO_141627196590_002" # add one model or model driver :pre Note that in LAMMPS lingo, a KIM model driver is a pair style (e.g. EAM or Tersoff). A KIM model is a pair style for a particular element or alloy and set of parameters, e.g. EAM for Cu with a specific EAM potential file. Also note that installing the KIM API library with all its models, may take around 30 min to build. Of course you only need to do that once. See the list of KIM model drivers here: https://openkim.org/kim-items/model-drivers/alphabetical See the list of all KIM models here: https://openkim.org/kim-items/models/by-model-drivers See the list of example KIM models included by default here: https://openkim.org/kim-api in the "What is in the KIM API source package?" section You can then install/un-install the package and build LAMMPS in the usual manner: make yes-kim make machine :pre Loading
lib/atc/Install.pydeleted 100644 → 0 +1 −82 Original line number Diff line number Diff line #!/usr/bin/env python # install.py tool to do a generic build of a library # soft linked to by many of the lib/Install.py files # used to automate the steps described in the corresponding lib/README import sys,commands,os # help message help = """ Syntax: python Install.py -m machine -e suffix specify -m and optionally -e, order does not matter -m = peform a clean followed by "make -f Makefile.machine" machine = suffix of a lib/Makefile.* file -e = set EXTRAMAKE variable in Makefile.machine to Makefile.lammps.suffix does not alter existing Makefile.machine """ # print error message or help def error(str=None): if not str: print help else: print "ERROR",str sys.exit() # parse args args = sys.argv[1:] nargs = len(args) if nargs == 0: error() machine = None extraflag = 0 iarg = 0 while iarg < nargs: if args[iarg] == "-m": if iarg+2 > nargs: error() machine = args[iarg+1] iarg += 2 elif args[iarg] == "-e": if iarg+2 > nargs: error() extraflag = 1 suffix = args[iarg+1] iarg += 2 else: error() # set lib from working dir cwd = os.getcwd() lib = os.path.basename(cwd) # create Makefile.auto as copy of Makefile.machine # reset EXTRAMAKE if requested if not os.path.exists("Makefile.%s" % machine): error("lib/%s/Makefile.%s does not exist" % (lib,machine)) lines = open("Makefile.%s" % machine,'r').readlines() fp = open("Makefile.auto",'w') for line in lines: words = line.split() if len(words) == 3 and extraflag and \ words[0] == "EXTRAMAKE" and words[1] == '=': line = line.replace(words[2],"Makefile.lammps.%s" % suffix) print >>fp,line, fp.close() # make the library via Makefile.auto print "Building lib%s.a ..." % lib cmd = "make -f Makefile.auto clean; make -f Makefile.auto" txt = commands.getoutput(cmd) print txt if os.path.exists("lib%s.a" % lib): print "Build was successful" else: error("Build of lib/%s/lib%s.a was NOT successful" % (lib,lib)) if not os.path.exists("Makefile.lammps"): print "lib/%s/Makefile.lammps was NOT created" % lib
lib/atc/Install.py 0 → 120000 +1 −82 Original line number Diff line number Diff line Install.py No newline at end of file
lib/awpmd/Install.pydeleted 100644 → 0 +1 −82 Original line number Diff line number Diff line #!/usr/bin/env python # install.py tool to do a generic build of a library # soft linked to by many of the lib/Install.py files # used to automate the steps described in the corresponding lib/README import sys,commands,os # help message help = """ Syntax: python Install.py -m machine -e suffix specify -m and optionally -e, order does not matter -m = peform a clean followed by "make -f Makefile.machine" machine = suffix of a lib/Makefile.* file -e = set EXTRAMAKE variable in Makefile.machine to Makefile.lammps.suffix does not alter existing Makefile.machine """ # print error message or help def error(str=None): if not str: print help else: print "ERROR",str sys.exit() # parse args args = sys.argv[1:] nargs = len(args) if nargs == 0: error() machine = None extraflag = 0 iarg = 0 while iarg < nargs: if args[iarg] == "-m": if iarg+2 > nargs: error() machine = args[iarg+1] iarg += 2 elif args[iarg] == "-e": if iarg+2 > nargs: error() extraflag = 1 suffix = args[iarg+1] iarg += 2 else: error() # set lib from working dir cwd = os.getcwd() lib = os.path.basename(cwd) # create Makefile.auto as copy of Makefile.machine # reset EXTRAMAKE if requested if not os.path.exists("Makefile.%s" % machine): error("lib/%s/Makefile.%s does not exist" % (lib,machine)) lines = open("Makefile.%s" % machine,'r').readlines() fp = open("Makefile.auto",'w') for line in lines: words = line.split() if len(words) == 3 and extraflag and \ words[0] == "EXTRAMAKE" and words[1] == '=': line = line.replace(words[2],"Makefile.lammps.%s" % suffix) print >>fp,line, fp.close() # make the library via Makefile.auto print "Building lib%s.a ..." % lib cmd = "make -f Makefile.auto clean; make -f Makefile.auto" txt = commands.getoutput(cmd) print txt if os.path.exists("lib%s.a" % lib): print "Build was successful" else: error("Build of lib/%s/lib%s.a was NOT successful" % (lib,lib)) if not os.path.exists("Makefile.lammps"): print "lib/%s/Makefile.lammps was NOT created" % lib
