new Section package and start doc pages and build scripts

lib/qmmm/Install.py

@@ -0,0 +1,82 @@
+#!/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/qmmm/README

@@ -18,6 +18,15 @@ the only option. Adding support for a different QM code will require
 to write a new version of the top-level wrapper code, pwqmmm.c, and
 also an interface layer into the QM code similar to the one in QE.
 
+You can type "make lib-qmmm" from the src directory to see help on how
+to build this library (steps 1 and 2 below) via make commands, or you
+can do the same thing by typing "python Install.py" from within this
+directory, or you can do it manually by following the instructions
+below.
+
+However you perform steps 1 and 2, you will need to perform steps 3
+and 4 manually, as outlined below.
+
 -------------------------------------------------
 
 WARNING: This is experimental code under developement and is provided