make gpu library Install.py use argparse module

doc/src/Build_extras.txt

@@ -95,6 +95,7 @@ which GPU hardware to build for.
 
 GPU_ARCH settings for different GPU hardware is as follows:
 
+sm_12 or sm_13 for GT200 (supported by CUDA 3.2 until CUDA 6.5)
 sm_20 or sm_21 for Fermi (supported by CUDA 3.2 until CUDA 7.5)
 sm_30 or sm_35 or sm_37 for Kepler (supported since CUDA 5)
 sm_50 or sm_52 for Maxwell (supported since CUDA 6)
@@ -135,7 +136,7 @@ specified by the "-m" switch.  For your convenience, machine makefiles
 for "mpi" and "serial" are provided, which have the same settings as
 the corresponding machine makefiles in the main LAMMPS source
 folder. In addition you can alter 4 important settings in the
-Makefile.machine you start from via the corresponding -h, -a, -p, -e
+Makefile.machine you start from via the corresponding -c, -a, -p, -e
 switches (as in the examples above), and also save a copy of the new
 Makefile if desired:
 

lib/gpu/Install.py

@@ -4,9 +4,13 @@
 # used to automate the steps described in the README file in this dir
 
 from __future__ import print_function
-import sys,os,subprocess
+import sys,os,subprocess,shutil
 sys.path.append('..')
-from install_helpers import error,get_cpus
+from install_helpers import get_cpus
+from argparse import ArgumentParser
+
+parser = ArgumentParser(prog='Install.py',
+                        description="LAMMPS library build wrapper script")
 
 # help message
 
@@ -23,29 +27,6 @@ optionally uses Makefile.auto to build the GPU library -> libgpu.a
   and to copy a Makefile.lammps.esuffix -> Makefile.lammps
 optionally copies Makefile.auto to a new Makefile.osuffix
 
-  -m = use Makefile.machine as starting point, copy to Makefile.auto
-       default machine = linux
-       default for -h, -a, -p, -e settings are those in -m Makefile
-  -h = set CUDA_HOME variable in Makefile.auto to hdir
-       hdir = path to NVIDIA Cuda software, e.g. /usr/local/cuda
-  -a = set CUDA_ARCH variable in Makefile.auto to arch
-       use arch = sm_20 for Fermi (C2050/C2070, deprecated as of CUDA 8.0)
-                        or GeForce GTX 580 or similar
-       use arch = sm_30 for Kepler (K10)
-       use arch = sm_35 for Kepler (K40) or GeForce GTX Titan or similar
-       use arch = sm_37 for Kepler (dual K80)
-       use arch = sm_60 for Pascal (P100)
-       use arch = sm_70 for Volta
-  -p = set CUDA_PRECISION variable in Makefile.auto to precision
-       use precision = double or mixed or single
-  -e = set EXTRAMAKE variable in Makefile.auto to Makefile.lammps.esuffix
-  -b = make the GPU library using Makefile.auto
-       first performs a "make clean"
-       then produces libgpu.a if successful
-       also copies EXTRAMAKE file -> Makefile.lammps
-         -e can set which Makefile.lammps.esuffix file is copied
-  -o = copy final Makefile.auto to Makefile.osuffix
-
 Examples:
 
 make lib-gpu args="-b"      # build GPU lib with default Makefile.linux
@@ -53,58 +34,56 @@ make lib-gpu args="-m xk7 -p single -o xk7.single"      # create new Makefile.xk
 make lib-gpu args="-m mpi -a sm_35 -p single -o mpi.mixed -b" # create new Makefile.mpi.mixed, also build GPU lib with these settings
 """
 
-# parse args
+# parse and process arguments
 
-args = sys.argv[1:]
+parser.add_argument("-b", "--build", action="store_true",
-nargs = len(args)
+                    help="build the GPU library from scratch from a customized Makefile.auto")
-if nargs == 0: error(help=help)
+parser.add_argument("-m", "--machine", default='linux',
+                    help="suffix of Makefile.machine used as base for customizing Makefile.auto")
+parser.add_argument("-a", "--arch", default='sm_30',
+                    choices=['sm_12','sm_13','sm_20','sm_21','sm_30','sm_35','sm_37',
+                             'sm_50','sm_52','sm_60','sm_61','sm_70','sm_75'],
+                    help="set GPU architecture and instruction set (default: 'sm_30')")
+parser.add_argument("-p", "--precision", default='mixed', choices=['single','mixed','double'],
+                    help="set GPU kernel precision mode (default: mixed)")
+parser.add_argument("-e", "--extramake", default='standard',
+                    help="set EXTRAMAKE variable in Makefile.auto to Makefile.lammps.<extramake>")
+parser.add_argument("-c", "--cuda",
+                    help="set CUDA_HOME variable in Makefile.auto. Will be used if $CUDA_HOME environment variable is not set")
+parser.add_argument("-o", "--output",
+                    help="if set, copy final Makefile.auto to Makefile.<output> for later re-use")
 
-isuffix = "linux"
+args = parser.parse_args()
-hflag = aflag = pflag = eflag = 0
+
+# print help message and exit, if neither build nor output options are given
+if args.build == False and not args.output:
+  parser.print_help()
+  sys.exit(help)
+
+hflag = 0
+eflag = 0
 makeflag = 0
 outflag = 0
 
-iarg = 0
+if args.build:
-while iarg < nargs:
+  makeflag = 1
-  if args[iarg] == "-m":
-    if iarg+2 > nargs: error(help=help)
-    isuffix = args[iarg+1]
-    iarg += 2
-  elif args[iarg] == "-h":
-    if iarg+2 > nargs: error(help=help)
-    hflag = 1
-    hdir = args[iarg+1]
-    iarg += 2
-  elif args[iarg] == "-a":
-    if iarg+2 > nargs: error(help=help)
-    aflag = 1
-    arch = args[iarg+1]
-    iarg += 2
-  elif args[iarg] == "-p":
-    if iarg+2 > nargs: error(help=help)
-    pflag = 1
-    precision = args[iarg+1]
-    iarg += 2
-  elif args[iarg] == "-e":
-    if iarg+2 > nargs: error(help=help)
-    eflag = 1
-    lmpsuffix = args[iarg+1]
-    iarg += 2
-  elif args[iarg] == "-b":
-    makeflag = 1
-    iarg += 1
-  elif args[iarg] == "-o":
-    if iarg+2 > nargs: error(help=help)
-    outflag = 1
-    osuffix = args[iarg+1]
-    iarg += 2
-  else: error(help=help)
 
-if pflag:
+isuffix = args.machine
-  if precision == "double": precstr = "-D_DOUBLE_DOUBLE"
+arch = args.arch
-  elif precision == "mixed": precstr = "-D_SINGLE_DOUBLE"
+
-  elif precision == "single": precstr = "-D_SINGLE_SINGLE"
+if args.precision == "double": precstr = "-D_DOUBLE_DOUBLE"
-  else: error("Invalid precision setting")
+elif args.precision == "mixed": precstr = "-D_SINGLE_DOUBLE"
+else: precstr = "-D_SINGLE_SINGLE"
+
+lmpsuffix = args.extramake
+
+if args.cuda:
+  hflag = 1
+  hdir = args.cuda
+
+if args.output:
+  outflag = 1
+  osuffix = args.output
 
 # create Makefile.auto
 # reset EXTRAMAKE, CUDA_HOME, CUDA_ARCH, CUDA_PRECISION if requested
@@ -123,9 +102,9 @@ for line in lines:
 
   if hflag and words[0] == "CUDA_HOME" and words[1] == '=':
     line = line.replace(words[2],hdir)
-  if aflag and words[0] == "CUDA_ARCH" and words[1] == '=':
+  if words[0] == "CUDA_ARCH" and words[1] == '=':
     line = line.replace(words[2],"-arch=%s" % arch)
-  if pflag and words[0] == "CUDA_PRECISION" and words[1] == '=':
+  if words[0] == "CUDA_PRECISION" and words[1] == '=':
     line = line.replace(words[2],precstr)
   if eflag and words[0] == "EXTRAMAKE" and words[1] == '=':
     line = line.replace(words[2],"Makefile.lammps.%s" % lmpsuffix)
@@ -158,5 +137,5 @@ if makeflag:
 
 if outflag:
   print("Creating new Makefile.%s" % osuffix)
-  cmd = "cp Makefile.auto Makefile.%s" % osuffix
+  shutil.copyfile("Makefile.auto", "Makefile.%s" % osuffix)
-  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
+