Further work on lib/kim/install.py

lib/kim/.gitignore

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

lib/kim/Makefile.lammps

@@ -16,11 +16,12 @@
 # Settings that the LAMMPS build will import when this package is installed
 
 
+include ./Makefile.KIM_DIR
 
-ifeq ($(wildcard ../../lib/kim/bin/kim-api-build-config),)
+ifeq ($(wildcard $(KIM_INSTALL_DIR)/bin/kim-api-build-config),)
   KIM_CONFIG_HELPER = kim-api-build-config
 else
-  KIM_CONFIG_HELPER = ../../lib/kim/bin/kim-api-build-config
+  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)

lib/kim/install.py

@@ -6,10 +6,20 @@
 import sys,os,re,urllib,commands
 
 help = """
-Syntax: install.py -v version
+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():
@@ -20,53 +30,110 @@ def error():
 
 args = sys.argv
 
-dir = "."
+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
 
-print "Downloading kim-api tarball ..."
-urllib.urlretrieve(url,"%s/%s.tgz" % (dir,version))
-print "Unpacking kim-api tarball ..."
-cmd = "cd %s; rm -rf %s; tar zxvf %s.tgz" % (dir,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'" % (dir,version,dir)
-txt = commands.getstatusoutput(cmd)
-print txt[1]
-if txt[0] != 0: error()
+if not os.path.isfile("%s/Makefile.KIM_DIR" % thisdir):
+  open("%s/Makefile.KIM_DIR" % thisdir, 'w').write("KIM_INSTALL_DIR=%s" % 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)
+    print "Updated %s/Makefile.KIM_DIR : using %s" % (thisdir,dir)
 
-# build kim-api
 
-print "Building kim-api ..."
-cmd = "cd %s/%s; make" % (dir,version)
-txt = commands.getstatusoutput(cmd)
-print txt[1]
-if txt[0] != 0: error()
+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()
 
-# install kim-api
+  # 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()
 
-print "Installing kim-api ..."
-cmd = "cd %s/%s; make install" % (dir,version)
-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()
 
-cmd = "cd %s/%s; make install-set-default-to-v1" %(dir,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 ..."
+  #.....