diff --git a/src/Make.py b/src/Make.py index 42dc4cf73f..f5802b87ee 100755 --- a/src/Make.py +++ b/src/Make.py @@ -1,14 +1,17 @@ #!/usr/bin/python -# Make.py tool for building LAMMPS and its package libs +# Make.py tool for managing packages and their auxiliary libs, +# auto-editing machine Makefiles, and building LAMMPS +# Sytax: Make.py -h (for help) import sys,os,commands,re,copy # switch abbrevs # switch classes = created class for each switch -# lib classes = all auxiliary libs in LAMMPS plus "all" -# extra classes = packages that need extra build options -# setargs = allowed settings +# lib classes = auxiliary package libs +# build classes = used to build with certain packages +# option classes = used for options +# setargs = makefile settings # actionargs = allowed actions (also lib-dir and machine) abbrevs = "adhjmoprsv" @@ -17,7 +20,8 @@ switchclasses = ("actions","dir","help","jmake","makefile", "output","packages","redo","settings","verbose") libclasses = ("atc","awpmd","colvars","cuda","gpu", "meam","poems","qmmm","reax") -extraclasses = ("intel","kokkos") +buildclasses = ("cc","intel","kokkos") +optionclasses = ("jpg","png","fft") setargs = ("gzip","#gzip","ffmpeg","#ffmpeg","smallbig","bigbig","smallsmall") actionargs = ("lib-all","file","clean","exe") @@ -26,11 +30,15 @@ actionargs = ("lib-all","file","clean","exe") # functions # ---------------------------------------------------------------- -# print error str and exit +# if flag = 1, print str and exit +# if flag = 0, print str as warning and do not exit -def error(str): - print "ERROR:",str - sys.exit() +def error(str,flag=1): + if flag: + print "ERROR:",str + sys.exit() + else: + print "WARNING:",str # store command-line args as sw = dict of key/value # key = switch letter, value = list of following args @@ -56,7 +64,7 @@ def parse_args(args): if switch == 'a': sw[switch] = args[first:] break - last = first+1 + last = first while last < narg and args[last][0] != '-' and \ args[last] not in actionargs and \ not args[last].startswith("lib-"): @@ -96,7 +104,7 @@ Actions: can specify zero or more actions in any order except machine must be last (if used) each action can appear no more than once - if switches used and machine is only action, prefix by "-a" switch + if switches used and machine is only action, must prefix with "-a" switch actions happen in order below, indpendent of specified order some actions depend on installed packages installed packages = currently installed + result of -p switch @@ -160,12 +168,13 @@ Actions: self.alist[-1] = "exe" return machine - # build libraries needed in installed packages + # build one or more auxiliary package libraries def lib(self,suffix): if suffix != "all": print " building library",suffix - exec("%s.build()" % suffix) + str = "%s.build()" % suffix + exec(str) else: final = packages.final for one in packages.lib: @@ -185,27 +194,58 @@ Actions: if makefile: machine = makefile.machine else: machine = "auto" make = MakeReader(machine,1) + + # if compiler not explicitly set, examine CC makefile setting + # if mpi, use "mpicxx -show" (for example) to determine underlying compiler + if not cc.compiler: + ccfile = make.getvar("CC") + if "mpi" in ccfile[0]: + showtxt = commands.getoutput("%s -show" % ccfile[0]) + words = showtxt.split() + if words[0] == "g++" or words[0] == "c++": cc.compiler = "g++" + elif words[0] == "icc": cc.compiler = "icc" + else: cc.compiler = "mpi" + elif "icc" in ccfile: cc.compiler = "icc" + elif "g++" in ccfile: cc.compiler = "g++" + elif "nvcc" in ccfile: cc.compiler = "nvcc" + if cc.compiler == "mpi": + error("Makefile.auto using compiler = mpi, b/c could not grok " + + "%s result from %s -show" % (words[0],ccfile[0]),0) + + # be careful to match makefile settings to compiler being used + if tweak: final = packages.final + if final["opt"]: + if cc.compiler == "icc": make.addvar("CCFLAGS","-restrict") + if final["user-omp"]: - make.addvar("CCFLAGS","-fopenmp") - make.addvar("CCFLAGS","-restrict") - make.addvar("LINKFLAGS","-fopenmp") + if cc.compiler == "icc": make.addvar("CCFLAGS","-restrict") + # KOKKOS Cuda build will add -Xcompiler -fopenmp + if cc.compiler != "nvcc": make.addvar("CCFLAGS","-fopenmp") + if cc.compiler != "nvcc": make.addvar("LINKFLAGS","-fopenmp") if final["user-intel"]: if intel.mode == "cpu": + if cc.compiler != "icc": + error("Makefile.auto for intel/cpu but without some settings " + + "b/c may not be using Intel icc compiler",0) make.addvar("CCFLAGS","-fopenmp") - make.addvar("CCFLAGS","-DLAMMPS_MEMALIGN=64") - make.addvar("CCFLAGS","-restrict") - make.addvar("CCFLAGS","-xHost") - make.addvar("CCFLAGS","-fno-alias") - make.addvar("CCFLAGS","-ansi-alias") - make.addvar("CCFLAGS","-override-limits") make.addvar("LINKFLAGS","-fopenmp") + make.addvar("CCFLAGS","-DLAMMPS_MEMALIGN=64") + if cc.compiler == "icc": make.addvar("CCFLAGS","-restrict") + make.addvar("CCFLAGS","-xHost") + if cc.compiler == "icc": make.addvar("CCFLAGS","-fno-alias") + if cc.compiler == "icc": make.addvar("CCFLAGS","-ansi-alias") + if cc.compiler == "icc": make.addvar("CCFLAGS","-override-limits") + if cc.compiler == "icc": make.addvar("LINKFLAGS","-xHost") make.delvar("CCFLAGS","-DLMP_INTEL_OFFLOAD") make.delvar("LINKFLAGS","-offload") elif intel.mode == "phi": + if cc.compiler != "icc": + error("Makefile.auto for intel/phi but may not be " + + "using Intel icc compiler",0) make.addvar("CCFLAGS","-fopenmp") make.addvar("CCFLAGS","-DLAMMPS_MEMALIGN=64") make.addvar("CCFLAGS","-restrict") @@ -227,6 +267,9 @@ Actions: make.delvar("CUDA") make.delvar("MIC") elif kokkos.mode == "cuda": + if cc.compiler != "nvcc": + error("Makefile.auto for kokkos/cuda but may not be " + + "using NVIDIA nvcc compiler",0) make.addvar("OMP","yes") make.addvar("CUDA","yes") make.delvar("MIC") @@ -258,6 +301,49 @@ Actions: make.delvar("LMP_INC","-DLAMMPS_BIGBIG") make.addvar("LMP_INC","-DLAMMPS_SMALLSMALL") + if jpg: + if jpg.on == 0: + make.delvar("LMP_INC","-DLAMMPS_JPEG") + make.delvar("JPG_LIB","-ljpeg") + else: + make.addvar("LMP_INC","-DLAMMPS_JPEG") + make.addvar("JPG_LIB","-ljpeg") + if jpg.dir: + make.addvar("JPG_INC","-I%s/include" % jpg.dir) + make.addvar("JPG_PATH","-L%s/lib" % jpg.dir) + else: + if jpg.incdir: make.addvar("JPG_INC","-I%s" % jpg.incdir) + if jpg.libdir: make.addvar("JPG_PATH","-L%s" % jpg.libdir) + + if png: + if png.on == 0: + make.delvar("LMP_INC","-DLAMMPS_PNG") + make.delvar("JPG_LIB","-lpng") + else: + make.addvar("LMP_INC","-DLAMMPS_PNG") + make.addvar("JPG_LIB","-lpng") + if png.dir: + make.addvar("JPG_INC","-I%s/include" % png.dir) + make.addvar("JPG_PATH","-L%s/lib" % png.dir) + else: + if png.incdir: make.addvar("JPG_INC","-I%s" % png.incdir) + if png.libdir: make.addvar("JPG_PATH","-L%s" % png.libdir) + + if fft: + make.delvar("FFT_INC","*") + make.delvar("FFT_PATH","*") + make.delvar("FFT_LIB","*") + if fft.mode == "none": make.addvar("FFT_INC","-DFFT_NONE") + else: + make.addvar("FFT_INC","-DFFT_%s" % fft.mode.upper()) + make.addvar("FFT_LIB",fft.lib) + if fft.dir: + make.addvar("FFT_INC","-I%s/include" % fft.dir) + make.addvar("FFT_PATH","-L%s/lib" % fft.dir) + else: + if fft.incdir: make.addvar("FFT_INC","-I%s" % fft.incdir) + if fft.libdir: make.addvar("FFT_PATH","-L%s" % fft.libdir) + make.write("%s/MAKE/MINE/Makefile.auto" % dir.src,1) print "Created src/MAKE/MINE/Makefile.auto" @@ -281,7 +367,7 @@ Actions: if not os.path.isfile("%s/lmp_auto" % dir.src): if not verbose: print txt error('Unsuccessful "make auto"') - else: print "Created src/lmp_auto" + elif not output: print "Created src/lmp_auto" # dir switch @@ -335,11 +421,12 @@ Syntax: Make.py switch args ... {action1} {action2} ... switches for libs: -atc, -awpmd, -colvars, -cuda -gpu, -meam, -poems, -qmmm, -reax - switches for extra package options: - -intel, -kokkos + switches for build and makefile options: + -intel, -kokkos, -jpg, -png, -fft add -h switch to command line to print this message and help on other specified switches or actions + add -a switch if not seeing action help """ # jmake switch @@ -420,9 +507,9 @@ class Packages: lib = all standard and user packages with auxiliary libs can abbreviate package names and yes/no omp = user-omp = yes-user-omp - #omp = #user-omp = no-user-omp - user = yes-user, #user = no-user - all = yes-all, #all = no-all + ^omp = ^user-omp = no-user-omp + user = yes-user, ^user = no-user + all = yes-all, ^all = no-all when action performed, list is processed in order, as if typed "make yes/no" for each if "orig" or "original" is last package in list, @@ -455,17 +542,17 @@ class Packages: plist.append("yes-%s" % one) elif "user-"+one in user: plist.append("yes-user-%s" % one) - elif one == '#' and one[1:] in std: + elif one == '^' and one[1:] in std: plist.append("no-%s" % one[1:]) - elif one[0] == '#' and one[1:] in user: + elif one[0] == '^' and one[1:] in user: plist.append("no-%s" % one[1:]) - elif one[0] == '#' and "user-"+one[1:] in user: + elif one[0] == '^' and "user-"+one[1:] in user: plist.append("no-user-%s" % one[1:]) elif one == "std" or one == "standard" or one == "user" or \ one == "lib" or one == "all": plist.append("yes-%s" % one) - elif one == "#std" or one == "#standard" or one == "#user" or \ - one == "#lib" or one == "#all": + elif one == "^std" or one == "^standard" or one == "^user" or \ + one == "^lib" or one == "^all": plist.append("no-%s" % one[1:]) elif one == "orig": plist.append(one) else: error("Invalid package name %s" % one) @@ -1115,9 +1202,30 @@ class REAX: else: print "Created lib/reax library" # ---------------------------------------------------------------- -# extra classes for intel and kokkos package options +# classes for cc and intel and kokkos build options # ---------------------------------------------------------------- +# Cc class + +class Cc: + def __init__(self,list): + if list == None: self.inlist = None + else: self.inlist = list[:] + self.compiler = "" + + def help(self): + return """ +-cc compiler + compiler = g++ or icc or nvcc + def = CC setting in Makefile.auto, result of "mpicxx -show" if MPI wrapper + used to tailor some Makefile.machine settings for specific compilers +""" + + def check(self): + if self.inlist == None: return + if len(self.inlist) != 1: error("-cc args are invalid") + self.compiler = self.inlist[0] + # Intel class class Intel: @@ -1174,6 +1282,120 @@ class Kokkos: self.arch = words[1] self.archflag = 1 else: error("-kokkos args are invalid") + +# ---------------------------------------------------------------- +# classes for JPG, PNG, FFT makefile options +# ---------------------------------------------------------------- + +# Jpg class + +class Jpg: + def __init__(self,list): + self.inlist = list[:] + self.on = 1 + self.dir = self.incdir = self.libdir = "" + + def help(self): + return """ +-jpg flag dir=homedir idir=incdir ldir=libdir + all args are optional, flag must come first if specified + flag = yes or no (def = yes) + include or exclude JPEG support + adds/removes -DLAMMPS_JPEG and -ljpeg settings + dir = home dir for include and library files (def = none) + adds -Idir/include and -Ldir/lib settings + if set, overrides idir and ldir args + idir = dir for include file (def = none) + adds -Iidir setting + ldir = dir for library file (def = none) + adds -Lldir setting +""" + + def check(self): + for i,one in enumerate(self.inlist): + if one == "no" and i == 0: self.on = 0 + elif one == "yes" and i == 0: self.on = 1 + else: + words = one.split('=') + if len(words) != 2: error("-jpeg args are invalid") + if words[0] == "dir": self.dir = words[1] + elif words[0] == "idir": self.incdir = words[1] + elif words[0] == "ldir": self.libdir = words[1] + else: error("-jpeg args are invalid") + +# Png class + +class Png: + def __init__(self,list): + self.inlist = list[:] + self.on = 1 + self.dir = self.incdir = self.libdir = "" + + def help(self): + return """ +-png flag dir=homedir idir=incdir ldir=libdir + all args are optional, flag must come first if specified + flag = yes or no (def = yes) + include or exclude PNG support + adds/removes -DLAMMPS_PNG and -lpng settings + dir = home dir for include and library files (def = none) + adds -Idir/include and -Ldir/lib settings + if set, overrides idir and ldir args + idir = dir for include file (def = none) + adds -Iidir setting + ldir = dir for library file (def = none) + adds -Lldir setting +""" + + def check(self): + for i,one in enumerate(self.inlist): + if one == "no" and i == 0: self.on = 0 + elif one == "yes" and i == 0: self.on = 1 + else: + words = one.split('=') + if len(words) != 2: error("-png args are invalid") + if words[0] == "dir": self.dir = words[1] + elif words[0] == "idir": self.incdir = words[1] + elif words[0] == "ldir": self.libdir = words[1] + else: error("-png args are invalid") + +# Fft class + +class Fft: + def __init__(self,list): + self.inlist = list[:] + self.dir = self.incdir = self.libdir = "" + + def help(self): + return """ +-fft mode lib=libname dir=homedir idir=incdir ldir=libdir + mode is required, all other args are optional + removes all current FFT variable settings + mode = none or fftw or ... + adds -DFFT_MODE setting + lib = name of FFT library to link with (def is libname = mode) + adds -lliblibname setting + dir = home dir for include and library files (def = none) + adds -Idir/include and -Ldir/lib settings + if set, overrides idir and ldir args + idir = dir for include file (def = none) + adds -Iidir setting + ldir = dir for library file (def = none) + adds -Lldir setting +""" + + def check(self): + if not len(self.inlist): error("-fft args are invalid") + self.mode = self.inlist[0] + self.lib = "-l%s" % self.mode + for one in self.inlist[1:]: + words = one.split('=') + if len(words) != 2: error("-fft args are invalid") + if words[0] == "lib": self.lib = "-l%s" % words[1] + elif words[0] == "dir": self.dir = words[1] + elif words[0] == "idir": self.incdir = words[1] + elif words[0] == "ldir": self.libdir = words[1] + else: error("-fft args are invalid") # ---------------------------------------------------------------- # auxiliary classes @@ -1344,6 +1566,11 @@ class MakeReader: cmd_switches,cmd_switch_order = parse_args(sys.argv[1:]) +if "v" in cmd_switches: + print "Command-line parsing:" + for switch in cmd_switch_order: + print " %s: %s" % (switch,' '.join(cmd_switches[switch])) + # check for redo switch, process redo file # redolist = list of commands to execute @@ -1411,8 +1638,9 @@ while 1: for one in switchclasses: exec("%s = None" % one) for one in libclasses: exec("%s = None" % one) - for one in extraclasses: exec("%s = None" % one) - + for one in buildclasses: exec("%s = None" % one) + for one in optionclasses: exec("%s = None" % one) + # classes = dictionary of created classes # key = switch, value = class instance @@ -1424,16 +1652,22 @@ while 1: txt = '%s = classes["%s"] = %s(switches["%s"])' % \ (switchclasses[i],switch,capitalized,switch) exec(txt) - elif len(switch) > 1 and switch in libclasses: + elif switch in libclasses: i = libclasses.index(switch) txt = '%s = classes["%s"] = %s(switches["%s"])' % \ (libclasses[i],switch,libclasses[i].upper(),switch) exec(txt) - elif len(switch) > 1 and switch in extraclasses: - i = extraclasses.index(switch) - capitalized = extraclasses[i][0].upper() + extraclasses[i][1:] + elif switch in buildclasses: + i = buildclasses.index(switch) + capitalized = buildclasses[i][0].upper() + buildclasses[i][1:] txt = '%s = classes["%s"] = %s(switches["%s"])' % \ - (extraclasses[i],switch,capitalized,switch) + (buildclasses[i],switch,capitalized,switch) + exec(txt) + elif switch in optionclasses: + i = optionclasses.index(switch) + capitalized = optionclasses[i][0].upper() + optionclasses[i][1:] + txt = '%s = classes["%s"] = %s(switches["%s"])' % \ + (optionclasses[i],switch,capitalized,switch) exec(txt) else: error("Unknown command-line switch -%s" % switch) @@ -1448,7 +1682,7 @@ while 1: sys.exit() # create needed default classes if not specified with switch - # dir and packages, all lib classes so defaults are set + # dir and packages plus lib and build classes so defaults are set if not dir: dir = Dir(None) if not packages: packages = Packages(None) @@ -1457,7 +1691,7 @@ while 1: txt = "if not %s: %s = %s(None)" % (one,one,one.upper()) exec(txt) - for one in extraclasses: + for one in buildclasses: capitalized = one[0].upper() + one[1:] txt = "if not %s: %s = %s(None)" % (one,one,capitalized) exec(txt) @@ -1468,7 +1702,7 @@ while 1: # prep for action # actions.setup() detects if last action = machine - # if yes, induces addition of "-m" and "-o" switches + # if yes, induce addition of "-m" and "-o" switches dir.setup() packages.setup() @@ -1480,13 +1714,13 @@ while 1: if 'm' not in switches: switches['m'] = [machine] switch_order.insert(-1,'m') - classes['m'] = Makefile(switches['m']) - classes['m'].check() + makefile = classes['m'] = Makefile(switches['m']) + makefile.check() if 'o' not in switches: switches['o'] = [machine] switch_order.insert(-1,'o') - classes['o'] = Makefile(switches['o']) - classes['o'].check() + output = classes['o'] = Makefile(switches['o']) + output.check() # perform actions @@ -1507,7 +1741,8 @@ while 1: if output and actions and "exe" in actions.alist: txt = "cp %s/lmp_auto %s/lmp_%s" % (dir.src,dir.cwd,output.machine) commands.getoutput(txt) - + print "Created lmp_%s in %s" % (output.machine,dir.cwd) + # write current Make.py command to src/Make.py.last argstr = switch2str(switches,switch_order)