Merge pull request #569 from ellio167/kim-install-py

Kim install py

lib/kim/.gitignore

@@ -0,0 +1,2 @@
+/Makefile.KIM_DIR
+/Makefile.KIM_Config

lib/kim/Install.py

@@ -0,0 +1,150 @@
+#!/usr/bin/env python
+
+# install.py tool to setup the kim-api library
+# used to automate the steps described in the README file in this dir
+
+import sys,os,re,urllib,commands
+
+help = """
+Syntax: install.py -v version -c kim-dir -b kim-model-name -a kim-name
+        specify one or more options, order does not matter
+        -v = version of kim-api to download and work with
+             default = kim-api-v1.8.2 (current as of June 2017)
+        -c = create Makefile.KIM_DIR within lammps lib/kim to configure lammps
+             for use with the kim-api library installed at "kim-dir" (absolute
+             path).  default = this dir
+        -b = build kim-api and kim model where kim-model-name can be a specific
+             openkim.org model name (such as
+             "EAM_Dynamo_Ackland_W__MO_141627196590_002") or the keyword
+             "OpenKIM" to install all compatible models from the openkim.org
+             site.
+        -a = add kim-name openkim.org item (model driver or model) to existing
+             kim-api instalation.
+"""
+
+def error():
+  print help
+  sys.exit()
+
+# parse args
+
+args = sys.argv
+
+thisdir = os.environ['PWD']
+dir = thisdir
+version = "kim-api-v1.8.2"
+
+dirflag = 0
+buildflag = 0
+addflag = 0
+
+iarg = 1
+while iarg < len(args):
+  if args[iarg] == "-v":
+    if iarg+2 > len(args): error()
+    version = args[iarg+1]
+    iarg += 2
+  elif args[iarg] == "-c":
+    dirflag = 1
+    if iarg+2 > len(args): error()
+    dir = args[iarg+1]
+    iarg += 2
+  elif args[iarg] == "-b":
+    buildflag = 1
+    if iarg+2 > len(args): error()
+    modelname = args[iarg+1]
+    iarg += 2
+  elif args[iarg] == "-a":
+    addflag = 1
+    if iarg+2 > len(args): error()
+    addmodelname = args[iarg+1]
+    iarg += 2
+  else: error()
+
+thisdir = os.path.abspath(thisdir)
+dir = os.path.abspath(dir)
+url = "https://s3.openkim.org/kim-api/%s.tgz" % version
+
+# download and unpack tarball
+
+
+if not os.path.isfile("%s/Makefile.KIM_DIR" % thisdir):
+  open("%s/Makefile.KIM_DIR" % thisdir, 'w').write("KIM_INSTALL_DIR=%s" % dir)
+  open("%s/Makefile.KIM_Config" % thisdir, 'w').write("include %s/lib/kim-api/Makefile.KIM_Config" % dir)
+  print "Created %s/Makefile.KIM_DIR : using %s" % (thisdir,dir)
+else:
+  if dirflag == 1:
+    open("%s/Makefile.KIM_DIR" % thisdir, 'w').write("KIM_INSTALL_DIR=%s" % dir)
+    open("%s/Makefile.KIM_Config" % thisdir, 'w').write("include %s/lib/kim-api/Makefile.KIM_Config" % dir)
+    print "Updated %s/Makefile.KIM_DIR : using %s" % (thisdir,dir)
+
+
+if buildflag == 1:
+  # download kim-api
+  print "Downloading kim-api tarball ..."
+  urllib.urlretrieve(url,"%s/%s.tgz" % (thisdir,version))
+  print "Unpacking kim-api tarball ..."
+  cmd = "cd %s; rm -rf %s; tar zxvf %s.tgz" % (thisdir,version,version)
+  txt = commands.getstatusoutput(cmd)
+  if txt[0] != 0: error()
+
+  # configure kim-api
+  print "Configuring kim-api ..."
+  cmd = "cd %s/%s; ./configure --prefix='%s'" % (thisdir,version,dir)
+  txt = commands.getstatusoutput(cmd)
+  print txt[1]
+  if txt[0] != 0: error()
+
+  # build kim-api
+  print "Configuring model : %s" % modelname
+  cmd = "cd %s/%s; make add-%s" % (thisdir,version,modelname)
+  txt = commands.getstatusoutput(cmd)
+  print txt[1]
+  if txt[0] != 0: error()
+  #
+  print "Building kim-api ..."
+  cmd = "cd %s/%s; make" % (thisdir,version)
+  txt = commands.getstatusoutput(cmd)
+  print txt[1]
+  if txt[0] != 0: error()
+
+  # install kim-api
+  print "Installing kim-api ..."
+  cmd = "cd %s/%s; make install" % (thisdir,version)
+  txt = commands.getstatusoutput(cmd)
+  print txt[1]
+  if txt[0] != 0: error()
+  #
+  cmd = "cd %s/%s; make install-set-default-to-v1" %(thisdir,version)
+  txt = commands.getstatusoutput(cmd)
+  print txt[1]
+  if txt[0] != 0: error()
+
+  # remove source files
+  print "Removing kim-api source and build files ..."
+  cmd = "cd %s; rm -rf %s; rm -rf %s.tgz" % (thisdir,version,version)
+  txt = commands.getstatusoutput(cmd)
+  print txt[1]
+  if txt[0] != 0: error()
+
+if addflag == 1:
+  # download model
+  url = "https://openkim.org/download/%s.tgz" % addmodelname
+  print "Downloading item tarball ..."
+  urllib.urlretrieve(url,"%s/%s.tgz" % (thisdir,addmodelname))
+  print "Unpacking item tarball ..."
+  cmd = "cd %s; tar zxvf %s.tgz" % (thisdir,addmodelname)
+  txt = commands.getstatusoutput(cmd)
+  if txt[0] != 0: error()
+  #
+  print "Building item ..."
+  cmd = "cd %s/%s; make; make install" %(thisdir,addmodelname)
+  txt = commands.getstatusoutput(cmd)
+  print txt[1]
+  if txt[0] != 0: error()
+  #
+  print "Removing kim item source and build files ..."
+  cmd = "cd %s; rm -rf %s; rm -rf %s.tgz" %(thisdir,addmodelname,addmodelname)
+  txt = commands.getstatusoutput(cmd)
+  print txt[1]
+  if txt[0] != 0: error()

lib/kim/Makefile.lammps

@@ -16,7 +16,13 @@
 # Settings that the LAMMPS build will import when this package is installed
 
 
-KIM_CONFIG_HELPER = kim-api-build-config
+include ../../lib/kim/Makefile.KIM_DIR
+
+ifeq ($(wildcard $(KIM_INSTALL_DIR)/bin/kim-api-build-config),)
+  KIM_CONFIG_HELPER = kim-api-build-config
+else
+  KIM_CONFIG_HELPER = $(KIM_INSTALL_DIR)/bin/kim-api-build-config
+endif
 ifeq ($(shell $(KIM_CONFIG_HELPER) --version 2> /dev/null),)
   $(error $(KIM_CONFIG_HELPER) utility is not available.  Something is wrong with your KIM API package setup)
 endif

lib/kim/README

@@ -9,71 +9,66 @@ KIM API and he also maintains the code that implements the pair_style
 kim command.
 
 To download, build, and install the KIM API on your system, follow
-these steps.  We are working on scripts that will automate this
-process.
+these steps.  You can use the install.py script to automate these steps.
 
-The KIM API is available for download from "this
-site"_https://openkim.org, namely https://openkim.org.  The tarball
-you download is "kim-api-vX.Y.Z.tgz", which can be unpacked in this
-directory or whereever you wish:
+-----------------
 
-tar xvfz kim*tgz
+Instructions:
 
-Note that if you unpack and build KIM 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.
 
-The kim-api-vX.Y.Z/docs/ directory has further documentation for the
-KIM API.  In order to compile and install the KIM API follow the
-instructions found in the file kim-api-vX.Y.Z/INSTALL.  (Don't forget
-to download and compile any Model Drivers and Models that you want to
-use.)
+1. Configure lammps for use with the kim-api library installed in this directory
 
-Once you have successfully compiled and installed the KIM API, you
-need to make sure the utility kim-api-build-config is in your PATH so
-that the LAMMPS build system can properly work with the KIM API.
+$ printf "KIM_INSTALL_DIR=${PWD}\n" > ./Makefile.KIM_DIR
+$ printf "include ${PWD}/lib/kim-api/Makefile.KIM_Config\n" > ./Makefile.KIM_Config
 
-The following are example commands that perform these steps:
+2. Download and unpack the kim-api
 
 # replace X.Y.Z as appropriate here and below
 $ wget http://s3.openkim.org/kim-api/kim-api-vX.Y.Z.tgz
 $ tar zxvf kim-api-vX.Y.Z.tgz
 
-# get OpenKIM models, setup and compile
+# configure the kim-api
 $ cd kim-api-vX.Y.Z
-$ cp Makefile.KIM_Config.example Makefile.KIM_Config
+$ ./configure --prefix=${PWD}/../
 
-# edit this file as appropriate following the instructions given in
-# INSTALL.  Here, we'll assume you set the 'prefix' variable as
-# follows in order to install the KIM API to your home directory:
-# prefix = $(HOME)/local
-$ vi Makefile.KIM_Config
+# setup the desired kim item
+$ make add-Pair_Johnson_Fe__MO_857282754307_002
+
+3. Build and install the kim-api and model
 
-$ make add-EAM_Dynamo_Angelo_Moody_NiAlH__MO_418978237058_001
 $ make
 $ make install
 
 # replace X with the KIM API major version number
 $ make install-set-default-to-vX
+$ cd ../
 
-# In order to permanently add the kim-api-build-config utility to your
-# PATH variable, perform the following:
-#
-# For the bash shell:
-$ printf "export PATH=${PATH}:${HOME}/local/bin\n" >> ${HOME}/.bashrc
-$ source ${HOME}/.bashrc
-#
-# For the csh shell:
-% printf "setenv PATH ${PATH}:${HOME}/local/bin\b" >> ${HOME}/.cshrc
-% source ${HOME}/.cshrc
+4. Remove source and build files
+
+$ rm -rf kim-api-vX.Y.Z
+$ rm -rf kim-api-vX.Y.Z.tgz
+
+5. To add additional items do the following (replace the kim item name with your
+   desired value)
+
+$ wget https://openkim.org/download/EAM_Johnson_NearestNeighbor_Cu__MO_887933271505_001.tgz
+$ tar zxvf EAM_Johnson_NearestNeighbor_Cu__MO_887933271505_001.tgz
+$ cd EAM_Johnson_NearestNeighbor_Cu__MO_887933271505_001
+$ make
+$ make install
+$ cd ..
+$ rm -rf EAM_Johnson_NearestNeighbor_Cu__MO_887933271505_001
+$ rm -rf EAM_Johnson_NearestNeighbor_Cu__MO_887933271505_001.tgz
+
+-----------------
 
 When these steps are complete you can build LAMMPS with the KIM
 package installed:
 
-$ cd lammps/src
+$ cd ../../src
 $ make yes-kim
 $ 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 KIM files.  You
-should not normally need to edit this file.
+Note that the Makefile.lammps and Makefile.KIM_DIR files in this directory
+are required to allow the LAMMPS build to find the necessary KIM files.
+You should not normally need to edit this file.