Merge branch 'master' into lammps-icms

python/install.py

@@ -1,35 +1,67 @@
 #!/usr/local/bin/python
 
-# copy LAMMPS shared library src/liblammps.so and lammps.py to system dirs
-# Syntax: python install.py [libdir] [pydir]
-#         libdir = target dir for src/liblammps.so, default = /usr/local/lib
-#         pydir = target dir for lammps.py, default = Python site-packages dir
+# copy LAMMPS src/liblammps.so and lammps.py to system dirs
 
-import sys,commands
+instructions = """
+Syntax: python install.py [-h] [libdir] [pydir]
+        libdir = target dir for src/liblammps.so, default = /usr/local/lib
+        pydir = target dir for lammps.py, default = Python site-packages dir
+"""
 
-if len(sys.argv) > 3:
-  print "Syntax: python install.py [libdir] [pydir]"
+import sys,os,commands
+
+if (len(sys.argv) > 1 and sys.argv[1] == "-h") or len(sys.argv) > 3:
+  print instructions
   sys.exit()
 
 if len(sys.argv) >= 2: libdir = sys.argv[1]
 else: libdir = "/usr/local/lib"
 
 if len(sys.argv) == 3: pydir = sys.argv[2]
+else: pydir = ""
+
+# copy C lib to libdir if it exists
+# warn if not in LD_LIBRARY_PATH or LD_LIBRARY_PATH is undefined
+
+if not os.path.isdir(libdir):
+  print "ERROR: libdir %s does not exist" % libdir
+  sys.exit()
+  
+if "LD_LIBRARY_PATH" not in os.environ:
+  print "WARNING: LD_LIBRARY_PATH undefined, cannot check libdir %s" % libdir
 else:
-  paths = sys.path
-  for i,path in enumerate(paths):
-    index = path.rfind("site-packages")
-    if index < 0: continue
-    if index == len(path) - len("site-packages"): break
-  pydir = paths[i]
+  libpaths = os.environ['LD_LIBRARY_PATH'].split(':')
+  if libdir not in libpaths:
+    print "WARNING: libdir %s not in LD_LIBRARY_PATH" % libdir
 
 str = "cp ../src/liblammps.so %s" % libdir
 print str
 outstr = commands.getoutput(str)
 if len(outstr.strip()): print outstr
 
-str = "cp ../python/lammps.py %s" % pydir
-print str
-outstr = commands.getoutput(str)
-if len(outstr.strip()): print outstr
+# copy lammps.py to pydir if it exists
+# if pydir not specified, install in site-packages via distutils setup()
 
+if pydir:
+  if not os.path.isdir(pydir):
+    print "ERROR: pydir %s does not exist" % pydir
+    sys.exit()
+  str = "cp ../python/lammps.py %s" % pydir
+  print str
+  outstr = commands.getoutput(str)
+  if len(outstr.strip()): print outstr
+  sys.exit()
+  
+print "installing lammps.py in Python site-packages dir"
+
+os.chdir('../python')                # in case invoked via make in src dir
+
+from distutils.core import setup
+sys.argv = ["setup.py","install"]    # as if had run "python setup.py install"
+setup(name = "lammps",
+      version = "15Aug12",
+      author = "Steve Plimpton",
+      author_email = "sjplimp@sandia.gov",
+      url = "http://lammps.sandia.gov",
+      description = "LAMMPS molecular dynamics library",
+      py_modules = ["lammps"])

python/lammps.py

@@ -13,7 +13,7 @@
 
 # Python wrapper on LAMMPS library via ctypes
 
-import types
+import sys,traceback,types
 from ctypes import *
 import os.path
 
@@ -27,6 +27,8 @@ class lammps:
       if not name: self.lib = CDLL("liblammps.so")
       else: self.lib = CDLL("liblammps_%s.so" % name)
     except:
+      type,value,tb = sys.exc_info()
+      traceback.print_exception(type,value,tb)
       raise OSError,"Could not load LAMMPS dynamic library"
 
     # create an instance of LAMMPS