forked from lijiext/lammps
sjplimp
GitHub
commit
b64849d574
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@ -0,0 +1,2 @@
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/Makefile.KIM_DIR
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/Makefile.KIM_Config
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@ -0,0 +1,150 @@
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#!/usr/bin/env python
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# install.py tool to setup the kim-api library
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# used to automate the steps described in the README file in this dir
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import sys,os,re,urllib,commands
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help = """
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Syntax: install.py -v version -c kim-dir -b kim-model-name -a kim-name
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specify one or more options, order does not matter
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-v = version of kim-api to download and work with
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default = kim-api-v1.8.2 (current as of June 2017)
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-c = create Makefile.KIM_DIR within lammps lib/kim to configure lammps
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for use with the kim-api library installed at "kim-dir" (absolute
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path). default = this dir
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-b = build kim-api and kim model where kim-model-name can be a specific
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openkim.org model name (such as
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"EAM_Dynamo_Ackland_W__MO_141627196590_002") or the keyword
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"OpenKIM" to install all compatible models from the openkim.org
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site.
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-a = add kim-name openkim.org item (model driver or model) to existing
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kim-api instalation.
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"""
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def error():
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print help
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sys.exit()
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# parse args
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args = sys.argv
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thisdir = os.environ['PWD']
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dir = thisdir
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version = "kim-api-v1.8.2"
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dirflag = 0
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buildflag = 0
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addflag = 0
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iarg = 1
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while iarg < len(args):
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if args[iarg] == "-v":
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if iarg+2 > len(args): error()
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version = args[iarg+1]
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iarg += 2
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elif args[iarg] == "-c":
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dirflag = 1
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if iarg+2 > len(args): error()
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dir = args[iarg+1]
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iarg += 2
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elif args[iarg] == "-b":
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buildflag = 1
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if iarg+2 > len(args): error()
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modelname = args[iarg+1]
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iarg += 2
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elif args[iarg] == "-a":
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addflag = 1
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if iarg+2 > len(args): error()
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addmodelname = args[iarg+1]
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iarg += 2
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else: error()
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thisdir = os.path.abspath(thisdir)
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dir = os.path.abspath(dir)
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url = "https://s3.openkim.org/kim-api/%s.tgz" % version
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# download and unpack tarball
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if not os.path.isfile("%s/Makefile.KIM_DIR" % thisdir):
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open("%s/Makefile.KIM_DIR" % thisdir, 'w').write("KIM_INSTALL_DIR=%s" % dir)
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open("%s/Makefile.KIM_Config" % thisdir, 'w').write("include %s/lib/kim-api/Makefile.KIM_Config" % dir)
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print "Created %s/Makefile.KIM_DIR : using %s" % (thisdir,dir)
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else:
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if dirflag == 1:
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open("%s/Makefile.KIM_DIR" % thisdir, 'w').write("KIM_INSTALL_DIR=%s" % dir)
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open("%s/Makefile.KIM_Config" % thisdir, 'w').write("include %s/lib/kim-api/Makefile.KIM_Config" % dir)
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print "Updated %s/Makefile.KIM_DIR : using %s" % (thisdir,dir)
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if buildflag == 1:
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# download kim-api
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print "Downloading kim-api tarball ..."
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urllib.urlretrieve(url,"%s/%s.tgz" % (thisdir,version))
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print "Unpacking kim-api tarball ..."
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cmd = "cd %s; rm -rf %s; tar zxvf %s.tgz" % (thisdir,version,version)
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txt = commands.getstatusoutput(cmd)
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if txt[0] != 0: error()
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# configure kim-api
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print "Configuring kim-api ..."
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cmd = "cd %s/%s; ./configure --prefix='%s'" % (thisdir,version,dir)
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txt = commands.getstatusoutput(cmd)
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print txt[1]
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if txt[0] != 0: error()
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# build kim-api
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print "Configuring model : %s" % modelname
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cmd = "cd %s/%s; make add-%s" % (thisdir,version,modelname)
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txt = commands.getstatusoutput(cmd)
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print txt[1]
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if txt[0] != 0: error()
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#
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print "Building kim-api ..."
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cmd = "cd %s/%s; make" % (thisdir,version)
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txt = commands.getstatusoutput(cmd)
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print txt[1]
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if txt[0] != 0: error()
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# install kim-api
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print "Installing kim-api ..."
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cmd = "cd %s/%s; make install" % (thisdir,version)
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txt = commands.getstatusoutput(cmd)
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print txt[1]
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if txt[0] != 0: error()
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#
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cmd = "cd %s/%s; make install-set-default-to-v1" %(thisdir,version)
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txt = commands.getstatusoutput(cmd)
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print txt[1]
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if txt[0] != 0: error()
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# remove source files
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print "Removing kim-api source and build files ..."
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cmd = "cd %s; rm -rf %s; rm -rf %s.tgz" % (thisdir,version,version)
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txt = commands.getstatusoutput(cmd)
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print txt[1]
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if txt[0] != 0: error()
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if addflag == 1:
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# download model
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url = "https://openkim.org/download/%s.tgz" % addmodelname
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print "Downloading item tarball ..."
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urllib.urlretrieve(url,"%s/%s.tgz" % (thisdir,addmodelname))
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print "Unpacking item tarball ..."
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cmd = "cd %s; tar zxvf %s.tgz" % (thisdir,addmodelname)
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txt = commands.getstatusoutput(cmd)
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if txt[0] != 0: error()
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#
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print "Building item ..."
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cmd = "cd %s/%s; make; make install" %(thisdir,addmodelname)
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txt = commands.getstatusoutput(cmd)
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print txt[1]
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if txt[0] != 0: error()
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#
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print "Removing kim item source and build files ..."
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cmd = "cd %s; rm -rf %s; rm -rf %s.tgz" %(thisdir,addmodelname,addmodelname)
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txt = commands.getstatusoutput(cmd)
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print txt[1]
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if txt[0] != 0: error()
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@ -16,7 +16,13 @@
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# Settings that the LAMMPS build will import when this package is installed
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KIM_CONFIG_HELPER = kim-api-build-config
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include ../../lib/kim/Makefile.KIM_DIR
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ifeq ($(wildcard $(KIM_INSTALL_DIR)/bin/kim-api-build-config),)
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KIM_CONFIG_HELPER = kim-api-build-config
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else
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KIM_CONFIG_HELPER = $(KIM_INSTALL_DIR)/bin/kim-api-build-config
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endif
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ifeq ($(shell $(KIM_CONFIG_HELPER) --version 2> /dev/null),)
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$(error $(KIM_CONFIG_HELPER) utility is not available. Something is wrong with your KIM API package setup)
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endif
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@ -9,71 +9,66 @@ KIM API and he also maintains the code that implements the pair_style
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kim command.
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To download, build, and install the KIM API on your system, follow
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these steps. We are working on scripts that will automate this
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process.
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these steps. You can use the install.py script to automate these steps.
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The KIM API is available for download from "this
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site"_https://openkim.org, namely https://openkim.org. The tarball
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you download is "kim-api-vX.Y.Z.tgz", which can be unpacked in this
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directory or whereever you wish:
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-----------------
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tar xvfz kim*tgz
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Instructions:
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Note that if you unpack and build KIM in this directory, when you
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download a new LAMMPS tarball, the files you have added here will be
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lost. So you likely want to build it somewhere else.
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The kim-api-vX.Y.Z/docs/ directory has further documentation for the
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KIM API. In order to compile and install the KIM API follow the
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instructions found in the file kim-api-vX.Y.Z/INSTALL. (Don't forget
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to download and compile any Model Drivers and Models that you want to
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use.)
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1. Configure lammps for use with the kim-api library installed in this directory
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Once you have successfully compiled and installed the KIM API, you
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need to make sure the utility kim-api-build-config is in your PATH so
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that the LAMMPS build system can properly work with the KIM API.
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$ printf "KIM_INSTALL_DIR=${PWD}\n" > ./Makefile.KIM_DIR
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$ printf "include ${PWD}/lib/kim-api/Makefile.KIM_Config\n" > ./Makefile.KIM_Config
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The following are example commands that perform these steps:
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2. Download and unpack the kim-api
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# replace X.Y.Z as appropriate here and below
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$ wget http://s3.openkim.org/kim-api/kim-api-vX.Y.Z.tgz
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$ tar zxvf kim-api-vX.Y.Z.tgz
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# get OpenKIM models, setup and compile
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# configure the kim-api
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$ cd kim-api-vX.Y.Z
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$ cp Makefile.KIM_Config.example Makefile.KIM_Config
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$ ./configure --prefix=${PWD}/../
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# edit this file as appropriate following the instructions given in
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# INSTALL. Here, we'll assume you set the 'prefix' variable as
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# follows in order to install the KIM API to your home directory:
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# prefix = $(HOME)/local
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$ vi Makefile.KIM_Config
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# setup the desired kim item
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$ make add-Pair_Johnson_Fe__MO_857282754307_002
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3. Build and install the kim-api and model
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$ make add-EAM_Dynamo_Angelo_Moody_NiAlH__MO_418978237058_001
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$ make
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$ make install
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# replace X with the KIM API major version number
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$ make install-set-default-to-vX
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$ cd ../
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# In order to permanently add the kim-api-build-config utility to your
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# PATH variable, perform the following:
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#
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# For the bash shell:
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$ printf "export PATH=${PATH}:${HOME}/local/bin\n" >> ${HOME}/.bashrc
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$ source ${HOME}/.bashrc
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#
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# For the csh shell:
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% printf "setenv PATH ${PATH}:${HOME}/local/bin\b" >> ${HOME}/.cshrc
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% source ${HOME}/.cshrc
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4. Remove source and build files
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$ rm -rf kim-api-vX.Y.Z
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$ rm -rf kim-api-vX.Y.Z.tgz
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5. To add additional items do the following (replace the kim item name with your
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desired value)
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$ wget https://openkim.org/download/EAM_Johnson_NearestNeighbor_Cu__MO_887933271505_001.tgz
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$ tar zxvf EAM_Johnson_NearestNeighbor_Cu__MO_887933271505_001.tgz
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$ cd EAM_Johnson_NearestNeighbor_Cu__MO_887933271505_001
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$ make
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$ make install
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$ cd ..
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$ rm -rf EAM_Johnson_NearestNeighbor_Cu__MO_887933271505_001
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$ rm -rf EAM_Johnson_NearestNeighbor_Cu__MO_887933271505_001.tgz
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-----------------
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When these steps are complete you can build LAMMPS with the KIM
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package installed:
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$ cd lammps/src
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$ cd ../../src
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$ make yes-kim
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$ make g++ (or whatever target you wish)
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Note that the Makefile.lammps file in this directory is required
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to allow the LAMMPS build to find the necessary KIM files. You
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should not normally need to edit this file.
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Note that the Makefile.lammps and Makefile.KIM_DIR files in this directory
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are required to allow the LAMMPS build to find the necessary KIM files.
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You should not normally need to edit this file.
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