revert change that accidentally undoes part of PRs #583 and #588

lib/colvars/Install.py

@@ -1,27 +1,34 @@
 #!/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
+# Install.py tool to do automate build of Colvars
 
-import sys,commands,os
+from __future__ import print_function
+import sys,os,subprocess
 
 # help message
 
 help = """
-Syntax: python Install.py -m machine -e suffix
-  specify -m and optionally -e, order does not matter
+Syntax from src dir: make lib-colvars args="-m machine -e suffix"
+Syntax from lib/colvars dir: 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
+       machine = suffix of a lib/colvars/Makefile.* or of a
+         src/MAKE/MACHINES/Makefile.* file
   -e = set EXTRAMAKE variable in Makefile.machine to Makefile.lammps.suffix
        does not alter existing Makefile.machine
+
+Examples:
+
+make lib-colvars args="-m g++"     # build COLVARS lib with GNU g++ compiler
 """
 
 # print error message or help
 
 def error(str=None):
-  if not str: print help
-  else: print "ERROR",str
+  if not str: print(help)
+  else: print("ERROR"),str
   sys.exit()
 
 # parse args
@@ -31,17 +38,17 @@ nargs = len(args)
 if nargs == 0: error()
 
 machine = None
-extraflag = 0
+extraflag = False
 
 iarg = 0
 while iarg < nargs:
   if args[iarg] == "-m":
-    if iarg+2 > nargs: error()
+    if iarg+2 > len(args): error()
     machine = args[iarg+1]
     iarg += 2  
   elif args[iarg] == "-e":
-    if iarg+2 > nargs: error()
-    extraflag = 1
+    if iarg+2 > len(args): error()
+    extraflag = True
     suffix = args[iarg+1]
     iarg += 2  
   else: error()
@@ -51,32 +58,85 @@ while iarg < nargs:
 cwd = os.getcwd()
 lib = os.path.basename(cwd)
 
-# create Makefile.auto as copy of Makefile.machine
-# reset EXTRAMAKE if requested
-  
+def get_lammps_machine_flags(machine):
+  """Parse Makefile.machine from LAMMPS, return dictionary of compiler flags"""
+  if not os.path.exists("../../src/MAKE/MACHINES/Makefile.%s" % machine):
+    error("Cannot locate src/MAKE/MACHINES/Makefile.%s" % machine)
+  lines = open("../../src/MAKE/MACHINES/Makefile.%s" % machine,
+               'r').readlines()
+  machine_flags = {}
+  for line in lines:
+    line = line.partition('#')[0]
+    line = line.rstrip()
+    words = line.split()
+    if (len(words) > 2):
+      if ((words[0] == 'CC') or (words[0] == 'CCFLAGS') or
+          (words[0] == 'SHFLAGS') or (words[0] == 'ARCHIVE') or
+          (words[0] == 'ARFLAGS') or (words[0] == 'SHELL')):
+        machine_flags[words[0]] = ' '.join(words[2:])
+  return machine_flags
+
+def gen_colvars_makefile_machine(machine, machine_flags):
+  """Generate Makefile.machine for Colvars given the compiler flags"""
+  machine_makefile = open("Makefile.%s" % machine, 'w')
+  machine_makefile.write('''# -*- makefile -*- to build Colvars module with %s
+
+COLVARS_LIB = libcolvars.a
+COLVARS_OBJ_DIR =
+
+CXX =		%s
+CXXFLAGS =	%s %s
+AR =		%s
+ARFLAGS =	%s
+SHELL =		%s
+
+include Makefile.common
+
+.PHONY: default clean
+
+default: $(COLVARS_LIB) Makefile.lammps
+
+clean:
+	-rm -f $(COLVARS_OBJS) $(COLVARS_LIB)
+''' % (machine, machine_flags['CC'],
+       machine_flags['CCFLAGS'], machine_flags['SHFLAGS'] ,
+       machine_flags['ARCHIVE'], machine_flags['ARFLAGS'],
+       machine_flags['SHELL']))
+
+if not os.path.exists("Makefile.%s" % machine):
+  machine_flags = get_lammps_machine_flags(machine)
+  gen_colvars_makefile_machine(machine, machine_flags)
 if not os.path.exists("Makefile.%s" % machine):
   error("lib/%s/Makefile.%s does not exist" % (lib,machine))
 
+# create Makefile.auto as copy of Makefile.machine
+# reset EXTRAMAKE if requested
+
 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.write(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
+try:
+  import multiprocessing
+  n_cpus = multiprocessing.cpu_count()
+except:
+  n_cpus = 1
 
-if os.path.exists("lib%s.a" % lib): print "Build was successful"
+print("Building lib%s.a ..." % lib)
+cmd = ["make -f Makefile.auto clean"]
+print(subprocess.check_output(cmd, shell=True).decode())
+cmd = ["make -f Makefile.auto -j%d" % n_cpus]
+print(subprocess.check_output(cmd, shell=True).decode())
+
+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
+  print("lib/%s/Makefile.lammps was NOT created" % lib)