Diffusion lammps (lammm-master-deprecated) Browse

Make.py
d1fd7c56360blammm-master-deprecated

Make.py
View Options

			#!/usr/bin/env python2

			# Make.py tool for managing packages and their auxiliary libs,
			# auto-editing machine Makefiles, and building LAMMPS
			# Sytax: Make.py -h (for help)
			# Notes: needs python 2.7 (not Python 3)

			import sys,os,commands,re,copy

			# switch abbrevs
			# switch classes = created class for each switch
			# lib classes = auxiliary package libs
			# build classes = build options with defaults
			# make classes = makefile options with no defaults
			# setargs = makefile settings
			# actionargs = allowed actions (also lib-dir and machine)

			abbrevs = "adhjmoprsv"

			switchclasses = ("actions","dir","help","jmake","makefile",
			"output","packages","redo","settings","verbose")
			libclasses = ("atc","awpmd","colvars","cuda","gpu",
			"meam","poems","qmmm","reax")
			buildclasses = ("intel","kokkos")
			makeclasses = ("cc","mpi","fft","jpg","png")

			setargs = ("gzip","#gzip","ffmpeg","#ffmpeg","smallbig","bigbig","smallsmall")
			actionargs = ("lib-all","file","clean","exe")

			# ----------------------------------------------------------------
			# functions
			# ----------------------------------------------------------------

			# if flag = 1, print str and exit
			# if flag = 0, print str as warning and do not 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 word, value = list of following args
			# order = list of switches in order specified
			# enforce no switch more than once

			def parse_args(args):
			narg = len(args)
			sw = {}
			order = []
			iarg = 0
			while iarg < narg:
			if args[iarg][0] != '-': error("Arg %s is not a switch" % args[iarg])
			switch = args[iarg][1:]
			if switch in sw: error("Duplicate switch %s" % args[iarg])
			order.append(switch)
			first = iarg+1
			last = first
			while last < narg and args[last][0] != '-': last += 1
			sw[switch] = args[first:last]
			iarg = last
			return sw,order

			# convert info in switches dict back to a string, in switch_order

			def switch2str(switches,switch_order):
			txt = ""
			for switch in switch_order:
			if txt: txt += ' '
			txt += "-%s" % switch
			txt += ' ' + ' '.join(switches[switch])
			return txt

			# check if compiler works with ccflags on dummy one-line tmpauto.cpp file
			# return 1 if successful, else 0
			# warn = 1 = print warning if not successful, warn = 0 = no warning
			# NOTE: unrecognized -override-limits can leave verride-limits file

			def compile_check(compiler,ccflags,warn):
			open("tmpauto.cpp",'w').write("int main(int, char **) {}")
			str = "%s %s -c tmpauto.cpp" % (compiler,ccflags)
			txt = commands.getoutput(str)
			flag = 1
			if txt or not os.path.isfile("tmpauto.o"):
			flag = 0
			if warn:
			print str
			if txt: print txt
			else: print "compile produced no output"
			os.remove("tmpauto.cpp")
			if os.path.isfile("tmpauto.o"): os.remove("tmpauto.o")
			return flag

			# check if linker works with linkflags on tmpauto.o file
			# return 1 if successful, else 0
			# warn = 1 = print warning if not successful, warn = 0 = no warning

			def link_check(linker,linkflags,warn):
			open("tmpauto.cpp",'w').write("int main(int, char **) {}")
			str = "%s %s -o tmpauto tmpauto.cpp" % (linker,linkflags)
			txt = commands.getoutput(str)
			flag = 1
			if txt or not os.path.isfile("tmpauto"):
			flag = 0
			if warn:
			print str
			if txt: print txt
			else: print "link produced no output"
			os.remove("tmpauto.cpp")
			if os.path.isfile("tmpauto"): os.remove("tmpauto")
			return flag

			# ----------------------------------------------------------------
			# switch classes, one per single-letter switch
			# ----------------------------------------------------------------

			# actions

			class Actions:
			def __init__(self,list):
			self.inlist = list[:]

			def help(self):
			return """
			-a action1 action2 ...
			possible actions = lib-all, lib-dir, file, clean, exe or machine
			machine is a Makefile.machine suffix
			actions can be specified in any order
			each action can appear only once
			lib-dir can appear multiple times for different dirs
			some actions depend on installed packages
			installed packages = currently installed + result of -p switch
			actions are invoked in this order, independent of specified order
			(1) lib-all or lib-dir = build auxiliary libraries
			lib-all builds all auxiliary libs needed by installed packages
			lib-dir builds a specific lib whether package installed or not
			dir is any dir in lib directory (atc, cuda, meam, etc) except linalg
			(2) file = create src/MAKE/MINE/Makefile.auto
			use -m switch for Makefile.machine to start from,
			else use existing Makefile.auto
			adds settings needed for installed accelerator packages
			existing Makefile.auto is NOT changed unless "file" action is specified
			(3) clean = invoke "make clean-auto" to insure full build
			useful if compiler flags have changed
			(4) exe or machine = build LAMMPS
			machine can be any existing Makefile.machine suffix
			machine is converted to "exe" action, as well as:
			"-m machine" is added if -m switch is not specified
			"-o machine" is added if -o switch is not specified
			if either "-m" or "-o" are specified, they are not overridden
			does not invoke any lib builds, since libs could be previously built
			exe always builds using src/MAKE/MINE/Makefile.auto
			if file action also specified, it creates Makefile.auto
			else if -m switch specified,
			existing Makefile.machine is copied to create Makefile.auto
			else Makefile.auto must already exist and is not changed
			produces src/lmp_auto, or error message if unsuccessful
			use -o switch to copy src/lmp_auto to new filename
			"""

			def check(self):
			if not self.inlist: error("-a args are invalid")
			alist = []
			machine = 0
			nlib = 0
			for one in self.inlist:
			if one in alist: error("An action is duplicated")
			if one.startswith("lib-"):
			lib = one[4:]
			if lib != "all" and lib not in libclasses: error("Actions are invalid")
			alist.insert(nlib,one)
			nlib += 1
			elif one == "file":
			if nlib == 0: alist.insert(0,"file")
			else: alist.insert(1,"file")
			elif one == "clean":
			if nlib == 0: alist.insert(0,"clean")
			elif "file" not in alist: alist.insert(1,"clean")
			else: alist.insert(2,"clean")
			elif one == "exe":
			if machine == 0: alist.append("exe")
			else: error("Actions are invalid")
			machine = 1
			# one action can be unknown in case is a machine (checked in setup)
			elif machine == 0:
			alist.append(one)
			machine = 1
			else: error("Actions are invalid")
			self.alist = alist

			# dedup list of actions concatenated from two lists
			# current self.inlist = specified -a switch + redo command -a switch
			# specified exe/machine action replaces redo exe/machine action
			# operates on and replaces self.inlist

			def dedup(self):
			alist = []
			exemachine = 0
			for one in self.inlist:
			if one == "exe" or (one not in actionargs and not one.startswith("lib-")):
			if exemachine: continue
			exemachine = 1
			if one not in alist: alist.append(one)
			self.inlist = alist

			# if last action is unknown, assume machine and convert to exe
			# only done if action is a suffix for an existing Makefile.machine
			# return machine if conversion done, else None

			def setup(self):
			machine = self.alist[-1]
			if machine in actionargs or machine.startswith("lib-"): return None
			make = MakeReader(machine,2)
			self.alist[-1] = "exe"
			return machine

			# build one or more auxiliary package libraries

			def lib(self,suffix):
			if suffix != "all":
			print "building",suffix,"library ..."
			str = "%s.build()" % suffix
			exec(str)
			else:
			final = packages.final
			for one in packages.lib:
			if final[one]:
			if "user" in one: pkg = one[5:]
			else: pkg = one
			print "building",pkg,"library ..."
			str = "%s.build()" % pkg
			exec(str)

			# read Makefile.machine
			# if caller = "file", edit via switches
			# if caller = "exe", just read
			# write out new Makefile.auto

			def file(self,caller):

			# if caller = "file", create from mpi or read from makefile.machine or auto
			# if caller = "exe" and "file" action already invoked, read from auto
			# if caller = "exe" and no "file" action, read from makefile.machine or auto

			if caller == "file":
			if makefile and makefile.machine == "none":
			if cc and mpi: machine = "mpi"
			else: error("Cannot create makefile unless -cc and -mpi are used")
			elif makefile: machine = makefile.machine
			else: machine = "auto"
			elif caller == "exe" and "file" in self.alist:
			machine = "auto"
			elif caller == "exe" and "file" not in self.alist:
			if makefile and makefile.machine == "none":
			error("Cannot build with makefile = none")
			elif makefile: machine = makefile.machine
			else: machine = "auto"

			make = MakeReader(machine,1)

			# change makefile settings to user specifications

			precompiler = ""
			if caller == "file":

			# add compiler/linker and default CCFLAGS,LINKFLAGS
			# if cc.wrap, add wrapper setting for nvcc or mpi = ompi/mpich
			# if cc.wwrap, add 2nd wrapper setting for mpi = ompi/mpich
			# precompiler = env variable setting for OpenMPI wrapper compiler

			if cc:
			make.setvar("CC",cc.compiler)
			make.setvar("LINK",cc.compiler)
			if cc.wrap:
			abbrev = cc.abbrev
			if abbrev == "nvcc":
			make.addvar("CC","-ccbin=%s" % cc.wrap)
			make.addvar("LINK","-ccbin=%s" % cc.wrap)
			elif abbrev == "mpi":
			txt = commands.getoutput("mpicxx -show")
			if "-lmpich" in txt:
			make.addvar("CC","-cxx=%s" % cc.wrap)
			make.addvar("LINK","-cxx=%s" % cc.wrap)
			elif "-lmpi" in txt:
			make.addvar("OMPI_CXX",cc.wrap,"cc")
			precompiler = "env OMPI_CXX=%s " % cc.wrap
			else: error("Could not add MPI wrapper compiler, " +
			"did not recognize OpenMPI or MPICH")
			if cc.wwrap:
			txt = commands.getoutput("mpicxx -show")
			if "-lmpich" in txt:
			make.addvar("CC","-Xcompiler -cxx=%s" % cc.wwrap)
			make.addvar("LINK","-Xcompiler -cxx=%s" % cc.wwrap)
			elif "-lmpi" in txt:
			make.addvar("OMPI_CXX",cc.wwrap,"cc")
			precompiler = "env OMPI_CXX=%s " % cc.wwrap
			else: error("Could not add MPI wrapper compiler, " +
			"did not recognize OpenMPI or MPICH")
			make.setvar("CCFLAGS","-g")
			make.addvar("CCFLAGS","-O3")
			make.setvar("LINKFLAGS","-g")
			make.addvar("LINKFLAGS","-O")

			# add MPI settings

			if mpi:
			make.delvar("MPI_INC","*")
			make.delvar("MPI_PATH","*")
			make.delvar("MPI_LIB","*")
			if mpi.style == "mpi":
			make.addvar("MPI_INC","-DMPICH_SKIP_MPICXX")
			make.addvar("MPI_INC","-DOMPI_SKIP_MPICXX=1")
			elif mpi.style == "mpich":
			make.addvar("MPI_INC","-DMPICH_SKIP_MPICXX")
			make.addvar("MPI_INC","-DOMPI_SKIP_MPICXX=1")
			if mpi.dir: make.addvar("MPI_INC","-I%s/include" % mpi.dir)
			if mpi.dir: make.addvar("MPI_PATH","-L%s/lib" % mpi.dir)
			make.addvar("MPI_LIB","-lmpich")
			make.addvar("MPI_LIB","-lmpl")
			make.addvar("MPI_LIB","-lpthread")
			elif mpi.style == "ompi":
			make.addvar("MPI_INC","-DMPICH_SKIP_MPICXX")
			make.addvar("MPI_INC","-DOMPI_SKIP_MPICXX=1")
			if mpi.dir: make.addvar("MPI_INC","-I%s/include" % mpi.dir)
			if mpi.dir: make.addvar("MPI_PATH","-L%s/lib" % mpi.dir)
			make.addvar("MPI_LIB","-lmpi")
			make.addvar("MPI_LIB","-lmpi_cxx")
			elif mpi.style == "serial":
			make.addvar("MPI_INC","-I../STUBS")
			make.addvar("MPI_PATH","-L../STUBS")
			make.addvar("MPI_LIB","-lmpi_stubs")

			# add accelerator package CCFLAGS and LINKFLAGS and variables
			# pre = "" if compiler not nvcc,
			# else "-Xcompiler " to pass flag thru to wrapper compiler

			compiler = precompiler + ' '.join(make.getvar("CC"))
			linker = precompiler + ' '.join(make.getvar("LINK"))
			if "nvcc" in compiler: pre = "-Xcompiler "
			else: pre = ""

			final = packages.final
			if final["opt"]:
			if compile_check(compiler,pre + "-restrict",0):
			make.addvar("CCFLAGS",pre + "-restrict")

			if final["user-omp"]:
			if compile_check(compiler,pre + "-restrict",0):
			make.addvar("CCFLAGS",pre + "-restrict")
			#if "nvcc" not in compiler:
			if compile_check(compiler,pre + "-fopenmp",1):
			make.addvar("CCFLAGS",pre + "-fopenmp")
			make.addvar("LINKFLAGS",pre + "-fopenmp")

			if final["user-intel"]:
			if intel.mode == "cpu":
			if compile_check(compiler,pre + "-fopenmp",1):
			make.addvar("CCFLAGS",pre + "-fopenmp")
			make.addvar("LINKFLAGS",pre + "-fopenmp")
			make.addvar("CCFLAGS",pre + "-DLAMMPS_MEMALIGN=64")
			if compile_check(compiler,pre + "-restrict",1):
			make.addvar("CCFLAGS",pre + "-restrict")
			if compile_check(compiler,pre + "-xHost",1):
			make.addvar("CCFLAGS",pre + "-xHost")
			make.addvar("LINKFLAGS",pre + "-xHost")
			if compile_check(compiler,pre + "-fno-alias",1):
			make.addvar("CCFLAGS",pre + "-fno-alias")
			if compile_check(compiler,pre + "-ansi-alias",1):
			make.addvar("CCFLAGS",pre + "-ansi-alias")
			if compile_check(compiler,pre + "-override-limits",1):
			make.addvar("CCFLAGS",pre + "-override-limits")
			make.delvar("CCFLAGS",pre + "-DLMP_INTEL_OFFLOAD")
			make.delvar("LINKFLAGS",pre + "-offload")
			elif intel.mode == "phi":
			if compile_check(compiler,pre + "-fopenmp",1):
			make.addvar("CCFLAGS",pre + "-fopenmp")
			make.addvar("LINKFLAGS",pre + "-fopenmp")
			make.addvar("CCFLAGS",pre + "-DLAMMPS_MEMALIGN=64")
			if compile_check(compiler,pre + "-restrict",1):
			make.addvar("CCFLAGS",pre + "-restrict")
			if compile_check(compiler,pre + "-xHost",1):
			make.addvar("CCFLAGS",pre + "-xHost")
			make.addvar("CCFLAGS",pre + "-DLMP_INTEL_OFFLOAD")
			if compile_check(compiler,pre + "-fno-alias",1):
			make.addvar("CCFLAGS",pre + "-fno-alias")
			if compile_check(compiler,pre + "-ansi-alias",1):
			make.addvar("CCFLAGS",pre + "-ansi-alias")
			if compile_check(compiler,pre + "-override-limits",1):
			make.addvar("CCFLAGS",pre + "-override-limits")
			if compile_check(compiler,pre + '-offload-option,mic,compiler,' +
			'"-fp-model fast=2 -mGLOB_default_function_attrs=' +
			'\\"gather_scatter_loop_unroll=4\\""',1):
			make.addvar("CCFLAGS",pre + '-offload-option,mic,compiler,' +
			'"-fp-model fast=2 -mGLOB_default_function_attrs=' +
			'\\"gather_scatter_loop_unroll=4\\""')
			if link_check(linker,"-offload",1):
			make.addvar("LINKFLAGS",pre + "-offload")

			if final["kokkos"]:
			if kokkos.mode == "omp":
			make.addvar("OMP","yes","lmp")
			make.delvar("CUDA")
			make.delvar("MIC")
			elif kokkos.mode == "cuda":
			if "nvcc" not in compiler:
			error("Kokkos/cuda build appears to not be " +
			"using NVIDIA nvcc compiler",0)
			make.addvar("OMP","yes","lmp")
			make.addvar("CUDA","yes","lmp")
			make.delvar("MIC")
			if kokkos.archflag:
			make.delvar("CCFLAGS","-arch=sm_*")
			make.addvar("CCFLAGS","-arch=sm_%s" % kokkos.arch)
			elif kokkos.mode == "phi":
			make.addvar("OMP","yes","lmp")
			make.addvar("MIC","yes","lmp")
			make.delvar("CUDA")

			# add LMP settings

			if settings:
			list = settings.inlist
			for one in list:
			if one == "gzip": make.addvar("LMP_INC","-DLAMMPS_GZIP")
			elif one == "#gzip": make.delvar("LMP_INC","-DLAMMPS_GZIP")
			elif one == "ffmpeg": make.addvar("LMP_INC","-DLAMMPS_FFMPEG")
			elif one == "#ffmpeg": make.delvar("LMP_INC","-DLAMMPS_FFMPEG")
			elif one == "smallbig":
			make.delvar("LMP_INC","-DLAMMPS_BIGBIG")
			make.delvar("LMP_INC","-DLAMMPS_SMALLSMALL")
			elif one == "bigbig":
			make.delvar("LMP_INC","-DLAMMPS_SMALLBIG")
			make.delvar("LMP_INC","-DLAMMPS_SMALLSMALL")
			make.addvar("LMP_INC","-DLAMMPS_BIGBIG")
			elif one == "smallsmall":
			make.delvar("LMP_INC","-DLAMMPS_SMALLBIG")
			make.delvar("LMP_INC","-DLAMMPS_BIGBIG")
			make.addvar("LMP_INC","-DLAMMPS_SMALLSMALL")

			# add FFT, JPG, PNG settings

			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)

			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)

			# set self.stubs if Makefile.auto uses STUBS lib in MPI settings

			if "-lmpi_stubs" in make.getvar("MPI_LIB"): self.stubs = 1
			else: self.stubs = 0

			# write out Makefile.auto
			# unless caller = "exe" and "file" action already invoked

			if caller == "file" or "file" not in self.alist:
			make.write("%s/MAKE/MINE/Makefile.auto" % dir.src,1)
			print "Created src/MAKE/MINE/Makefile.auto"


			# test full compile and link
			# unless caller = "file" and "exe" action will be invoked later

			if caller == "file" and "exe" in self.alist: return
			compiler = precompiler + ' '.join(make.getvar("CC"))
			ccflags = ' '.join(make.getvar("CCFLAGS"))
			linker = precompiler + ' '.join(make.getvar("LINK"))
			linkflags = ' '.join(make.getvar("LINKFLAGS"))
			if not compile_check(compiler,ccflags,1):
			error("Test of compilation failed")
			if not link_check(linker,linkflags,1): error("Test of link failed")

			# invoke "make clean-auto" to force clean before build

			def clean(self):
			str = "cd %s; make clean-auto" % dir.src
			commands.getoutput(str)
			if verbose: print "Performed make clean-auto"

			# build LAMMPS using Makefile.auto and -j setting
			# invoke self.file() first, to test makefile compile/link
			# delete existing lmp_auto, so can detect if build fails
			# build STUBS lib (if unbuilt) if Makefile.auto MPI settings need it

			def exe(self):
			self.file("exe")
			commands.getoutput("cd %s; rm -f lmp_auto" % dir.src)
			if self.stubs and not os.path.isfile("%s/STUBS/libmpi_stubs.a" % dir.src):
			print "building serial STUBS library ..."
			str = "cd %s/STUBS; make clean; make" % dir.src
			txt = commands.getoutput(str)
			if not os.path.isfile("%s/STUBS/libmpi_stubs.a" % dir.src):
			print txt
			error('Unsuccessful "make stubs"')
			print "Created src/STUBS/libmpi_stubs.a"
			if jmake: str = "cd %s; make -j %d auto" % (dir.src,jmake.n)
			else: str = "cd %s; make auto" % dir.src
			txt = commands.getoutput(str)
			if verbose: print txt
			if not os.path.isfile("%s/lmp_auto" % dir.src):
			if not verbose: print txt
			error('Unsuccessful "make auto"')
			elif not output: print "Created src/lmp_auto"

			# dir switch

			class Dir:
			def __init__(self,list):
			if list == None: self.inlist = None
			else: self.inlist = list[:]

			def help(self):
			return """
			-d dir
			dir = LAMMPS home dir
			if -d not specified, working dir must be lammps/src
			"""

			def check(self):
			if self.inlist != None and len(self.inlist) != 1:
			error("-d args are invalid")

			# if inlist = None, check that cwd = lammps/src
			# store cwd and lammps dir
			# derive src,make,lib dirs from lammps dir
			# check that they all exist

			def setup(self):
			self.cwd = os.getcwd()
			if self.inlist == None: self.lammps = ".."
			else: self.lammps = self.inlist[0]
			self.lammps = os.path.realpath(self.lammps)
			self.src = self.lammps + "/src"
			self.make = self.lammps + "/src/MAKE"
			self.lib = self.lammps + "/lib"
			if not os.path.isdir(self.lammps): error("LAMMPS home dir is invalid")
			if not os.path.isdir(self.src): error("LAMMPS src dir is invalid")
			if not os.path.isdir(self.lib): error("LAMMPS lib dir is invalid")

			# help switch

			class Help:
			def __init__(self,list): pass

			def help(self):
			return """
			Syntax: Make.py switch args ...
			switches can be listed in any order
			help switch:
			-h prints help and syntax for all other specified switches
			switch for actions:
			-a lib-all, lib-dir, clean, file, exe or machine
			list one or more actions, in any order
			machine is a Makefile.machine suffix, must be last if used
			one-letter switches:
			-d (dir), -j (jmake), -m (makefile), -o (output),
			-p (packages), -r (redo), -s (settings), -v (verbose)
			switches for libs:
			-atc, -awpmd, -colvars, -cuda
			-gpu, -meam, -poems, -qmmm, -reax
			switches for build and makefile options:
			-intel, -kokkos, -cc, -mpi, -fft, -jpg, -png
			"""

			# jmake switch

			class Jmake:
			def __init__(self,list):
			self.inlist = list[:]

			def help(self):
			return """
			-j N
			use N procs for performing parallel make commands
			used when building a lib or LAMMPS itself
			if -j not specified, serial make commands run on single core
			"""

			def check(self):
			if len(self.inlist) != 1: error("-j args are invalid")
			if not self.inlist[0].isdigit(): error("-j args are invalid")
			n = int(self.inlist[0])
			if n <= 0: error("-j args are invalid")
			self.n = n

			# makefile switch

			class Makefile:
			def __init__(self,list):
			self.inlist = list[:]

			def help(self):
			return """
			-m machine
			use Makefile.machine under src/MAKE as starting point to create Makefile.auto
			if machine = "none", file action will create Makefile.auto from scratch
			must use -cc and -mpi switches to specify compiler and MPI
			if -m not specified, file/exe actions alter existing Makefile.auto
			"""

			def check(self):
			if len(self.inlist) != 1: error("-m args are invalid")
			self.machine = self.inlist[0]

			# output switch

			class Output:
			def __init__(self,list):
			self.inlist = list[:]

			def help(self):
			return """
			-o machine
			copy final src/lmp_auto to lmp_machine in working dir
			if -o not specified, exe action only produces src/lmp_auto
			"""

			def check(self):
			if len(self.inlist) != 1: error("-o args are invalid")
			self.machine = self.inlist[0]

			# packages switch

			class Packages:
			def __init__(self,list):
			if list == None: self.inlist = None
			else: self.inlist = list[:]

			def help(self):
			return """
			-p = package1 package2 ...
			list of packages to install or uninstall in order specified
			operates on set of packages currently installed
			valid package names:
			and LAMMPS standard or user package (type "make package" to see list)
			prefix by yes/no to install/uninstall (see abbrevs)
			yes-molecule, yes-user-atc, no-molecule, no-user-atc
			can use LAMMPS categories (type "make package" to see list)
			all = all standard and user packages (also none = no-all)
			std (or standard) = all standard packages
			user = all user 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 = none = 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,
			set of installed packages will be restored to original (current) list
			after "build" action is performed
			if -p not specified, currently installed packages are not changed
			"""

			def check(self):
			if self.inlist != None and not self.inlist: error("-p args are invalid")

			def setup(self):

			# extract package lists from src/Makefile

			make = MakeReader("%s/Makefile" % dir.src)
			std = make.getvar("PACKAGE")
			user = make.getvar("PACKUSER")
			lib = make.getvar("PACKLIB")
			all = std + user

			# plist = command line args expanded to yes-package or no-package

			plist = []
			if self.inlist:
			for one in self.inlist:
			if one in std:
			plist.append("yes-%s" % one)
			elif one in user:
			plist.append("yes-%s" % one)
			elif "user-"+one in user:
			plist.append("yes-user-%s" % one)
			elif one == "std" or one == "standard" or one == "user" or \
			one == "lib" or one == "all": plist.append("yes-%s" % one)
			elif one.startswith("yes-"):
			if one[4:] in std: plist.append("yes-%s" % one[4:])
			elif one[4:] in user: plist.append("yes-%s" % one[4:])
			elif "user-"+one[4:] in user: plist.append("yes-user-%s" % one[4:])
			elif one == "yes-std" or one == "yes-standard" or \
			one == "yes-user" or one == "yes-lib" or one == "yes-all":
			plist.append("yes-%s" % one[4:])
			else: error("Invalid package name %s" % one)
			elif one.startswith("no-"):
			if one[3:] in std: plist.append("no-%s" % one[3:])
			elif one[3:] in user: plist.append("no-%s" % one[3:])
			elif "user-"+one[3:] in user: plist.append("no-user-%s" % one[3:])
			elif one == "no-std" or one == "no-standard" or one == "no-user" or \
			one == "no-lib" or one == "no-all":
			plist.append("no-%s" % one[3:])
			else: error("Invalid package name %s" % one)
			elif one.startswith('^'):
			if one[1:] in std: plist.append("no-%s" % one[1:])
			elif one[1:] in user: plist.append("no-%s" % one[1:])
			elif "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("no-%s" % one[1:])
			else: error("Invalid package name %s" % one)
			elif one == "none": plist.append("no-all")
			elif one == "orig": plist.append(one)
			else: error("Invalid package name %s" % one)
			if "orig" in plist and plist.index("orig") != len(plist)-1:
			error('-p orig arg must be last')
			if plist.count("orig") > 1: error('-p orig arg must be last')

			# original = dict of all packages
			# key = package name, value = 1 if currently installed, else 0

			original = {}
			str = "cd %s; make ps" % dir.src
			output = commands.getoutput(str).split('\n')
			pattern = "Installed\s+(\w+): package (\S+)"
			for line in output:
			m = re.search(pattern,line)
			if not m: continue
			pkg = m.group(2).lower()
			if pkg not in all: error('Package list does not math "make ps" results')
			if m.group(1) == "NO": original[pkg] = 0
			elif m.group(1) == "YES": original[pkg] = 1

			# final = dict of all packages after plist applied to original
			# key = package name, value = 1 if installed, else 0

			final = copy.deepcopy(original)
			for i,one in enumerate(plist):
			if "yes" in one:
			pkg = one[4:]
			yes = 1
			else:
			pkg = one[3:]
			yes = 0
			if pkg in all:
			final[pkg] = yes
			elif pkg == "std":
			for pkg in std: final[pkg] = yes
			elif pkg == "user":
			for pkg in user: final[pkg] = yes
			elif pkg == "lib":
			for pkg in lib: final[pkg] = yes
			elif pkg == "all":
			for pkg in all: final[pkg] = yes

			self.std = std
			self.user = user
			self.lib = lib
			self.all = all
			self.plist = plist
			self.original = original
			self.final = final

			# install packages in plist

			def install(self):
			if self.plist: print "Installing packages ..."
			for one in self.plist:
			if one == "orig": continue
			commands.getoutput("cd %s; make %s" % (dir.src,one))
			if self.plist and verbose:
			txt = commands.getoutput("cd %s; make ps" % dir.src)
			print "Package status after installation:"
			print txt

			# restore packages to original list if requested
			# order of re-install should not matter matter b/c of Depend.sh

			def uninstall(self):
			if not self.plist or self.plist[-1] != "orig": return
			print "Restoring packages to original state ..."
			commands.getoutput("cd %s; make no-all" % dir.src)
			for one in self.all:
			if self.original[one]:
			commands.getoutput("cd %s; make yes-%s" % (dir.src,one))
			if verbose:
			txt = commands.getoutput("cd %s; make ps" % dir.src)
			print "Restored package status:"
			print txt

			# redo switch

			class Redo:
			def __init__(self,list):
			self.inlist = list[:]

			def help(self):
			return """
			-r file label1 label2 ...
			all args are optional
			invoke Make.py commands from a file
			other specified switches are merged with file commands (see below)
			redo file format:
			blank lines and lines starting with "#" are skipped
			other lines are treated as commands
			each command is a list of Make.py args, as if typed at command-line
			commands can have leading label, followed by ":"
			commands cannot contain a "-r" switch
			if no args, execute previous command, which is stored in src/Make.py.last
			if one arg, execute all commands from specified file
			unlabeled or labeled commands are all executed
			if multiple args, execute only matching labeled commands from file
			if other switches are specified,
			if file command does not have the switch, it is added
			if file command has the switch, the specified switch replaces it
			except if -a (action) switch is both specified and in the file command,
			two sets of actions are merged and duplicates removed
			if both switches have "exe or machine" action,
			the specified exe/machine overrides the file exe/machine
			"""

			def check(self):
			if len(self.inlist) == 0:
			self.dir = 1
			self.file = "Make.py.last"
			self.labels = []
			else:
			self.dir = 0
			self.file = self.inlist[0]
			self.labels = self.inlist[1:]

			# read redo file
			# self.commands = list of commands to execute

			def setup(self):
			file = self.file
			if not os.path.isfile(file): error("Redo file %s does not exist" % file)
			lines = open(file,'r').readlines()

			cmdlines = []
			for line in lines:
			line = line.strip()
			if not line or line[0] == '#' : continue
			cmdlines.append(line)

			# if no labels, add all file commands to command list
			# if labels, make a dict with key = label, value = command
			# and discard unlabeled commands

			dict = {}
			commands = []
			for line in cmdlines:
			words = line.split()
			if "-r" in words: error("Redo command cannot contain -r switch")
			if words[0][-1] == ':': label = words[0][:-1]
			else: label = None
			if not self.labels:
			if label: commands.append(' '.join(words[1:]))
			else: commands.append(line)
			else:
			if not label: continue
			dict[label] = ' '.join(words[1:])

			# extract labeled commands from dict and add to command list

			for label in self.labels:
			if label not in dict: error("Redo label not in redo file")
			commands.append(dict[label])

			self.commands = commands

			# settings switch

			class Settings:
			def __init__(self,list):
			self.inlist = list[:]

			def help(self):
			return """
			-s set1 set2 ...
			possible settings = gzip smallbig bigbig smallsmall
			add each setting as LAMMPS setting to created Makefile.auto
			if -s not specified, no settings are changed in Makefile.auto
			"""

			def check(self):
			if not self.inlist: error("-s args are invalid")
			for one in self.inlist:
			if one not in setargs: error("-s args are invalid")

			# verbose switch

			class Verbose:
			def __init__(self,list):
			self.inlist = list[:]

			def help(self):
			return """
			-v (no arguments)
			produce verbose output as Make.py executes
			if -v not specified, minimal output is produced
			"""

			def check(self):
			if len(self.inlist): error("-v args are invalid")

			# ----------------------------------------------------------------
			# lib classes, one per LAMMPS auxiliary lib
			# ----------------------------------------------------------------

			# ATC lib

			class ATC:
			def __init__(self,list):
			if list == None: self.inlist = None
			else: self.inlist = list[:]
			self.make = "g++"
			self.lammpsflag = 0

			def help(self):
			return """
			-atc make=suffix lammps=suffix2
			all args are optional and can be in any order
			make = use Makefile.suffix (def = g++)
			lammps = use Makefile.lammps.suffix2 (def = EXTRAMAKE in makefile)
			"""

			def check(self):
			if self.inlist != None and len(self.inlist) == 0:
			error("-atc args are invalid")
			for one in self.inlist:
			words = one.split('=')
			if len(words) != 2: error("-atc args are invalid")
			if words[0] == "make": self.make = words[1]
			elif words[0] == "lammps":
			self.lammps = words[1]
			self.lammpsflag = 1
			else: error("-atc args are invalid")

			def build(self):
			libdir = dir.lib + "/atc"
			make = MakeReader("%s/Makefile.%s" % (libdir,self.make))
			if self.lammpsflag:
			make.setvar("EXTRAMAKE","Makefile.lammps.%s" % self.lammps)
			make.write("%s/Makefile.auto" % libdir)

			commands.getoutput("cd %s; make -f Makefile.auto clean" % libdir)
			if jmake: str = "cd %s; make -j %d -f Makefile.auto" % (libdir,jmake.n)
			else: str = "cd %s; make -f Makefile.auto" % libdir
			txt = commands.getoutput(str)
			if verbose: print txt
			if not os.path.isfile("%s/libatc.a" % libdir) or \
			not os.path.isfile("%s/Makefile.lammps" % libdir):
			if not verbose: print txt
			error("Unsuccessful build of lib/atc library")
			else: print "Created lib/atc library"

			# AWPMD lib

			class AWPMD:
			def __init__(self,list):
			if list == None: self.inlist = None
			else: self.inlist = list[:]
			self.make = "mpicc"
			self.lammpsflag = 0

			def help(self):
			return """
			-awpmd make=suffix lammps=suffix2
			all args are optional and can be in any order
			make = use Makefile.suffix (def = mpicc)
			lammps = use Makefile.lammps.suffix2 (def = EXTRAMAKE in makefile)
			"""

			def check(self):
			if self.inlist != None and len(self.inlist) == 0:
			error("-awpmd args are invalid")
			for one in self.inlist:
			words = one.split('=')
			if len(words) != 2: error("-awpmd args are invalid")
			if words[0] == "make": self.make = words[1]
			elif words[0] == "lammps":
			self.lammps = words[1]
			self.lammpsflag = 1
			else: error("-awpmd args are invalid")

			def build(self):
			libdir = dir.lib + "/awpmd"
			make = MakeReader("%s/Makefile.%s" % (libdir,self.make))
			if self.lammpsflag:
			make.setvar("EXTRAMAKE","Makefile.lammps.%s" % self.lammps)
			make.write("%s/Makefile.auto" % libdir)

			commands.getoutput("cd %s; make -f Makefile.auto clean" % libdir)
			if jmake: str = "cd %s; make -j %d -f Makefile.auto" % (libdir,jmake.n)
			else: str = "cd %s; make -f Makefile.auto" % libdir
			txt = commands.getoutput(str)
			if verbose: print txt
			if not os.path.isfile("%s/libawpmd.a" % libdir) or \
			not os.path.isfile("%s/Makefile.lammps" % libdir):
			if not verbose: print txt
			error("Unsuccessful build of lib/awpmd library")
			else: print "Created lib/awpmd library"

			# COLVARS lib

			class COLVARS:
			def __init__(self,list):
			if list == None: self.inlist = None
			else: self.inlist = list[:]
			self.make = "g++"
			self.lammpsflag = 0

			def help(self):
			return """
			-colvars make=suffix lammps=suffix2
			all args are optional and can be in any order
			make = use Makefile.suffix (def = g++)
			lammps = use Makefile.lammps.suffix2 (def = EXTRAMAKE in makefile)
			"""

			def check(self):
			if self.inlist != None and len(self.inlist) == 0:
			error("-colvars args are invalid")
			for one in self.inlist:
			words = one.split('=')
			if len(words) != 2: error("-colvars args are invalid")
			if words[0] == "make": self.make = words[1]
			elif words[0] == "lammps":
			self.lammps = words[1]
			self.lammpsflag = 1
			else: error("-colvars args are invalid")

			def build(self):
			libdir = dir.lib + "/colvars"
			make = MakeReader("%s/Makefile.%s" % (libdir,self.make))
			if self.lammpsflag:
			make.setvar("EXTRAMAKE","Makefile.lammps.%s" % self.lammps)
			make.write("%s/Makefile.auto" % libdir)

			commands.getoutput("cd %s; make -f Makefile.auto clean" % libdir)
			if jmake: str = "cd %s; make -j %d -f Makefile.auto" % (libdir,jmake.n)
			else: str = "cd %s; make -f Makefile.auto" % libdir
			txt = commands.getoutput(str)
			if verbose: print txt
			if not os.path.isfile("%s/libcolvars.a" % libdir) or \
			not os.path.isfile("%s/Makefile.lammps" % libdir):
			if not verbose: print txt
			error("Unsuccessful build of lib/colvars library")
			else: print "Created lib/colvars library"

			# CUDA lib

			class CUDA:
			def __init__(self,list):
			if list == None: self.inlist = None
			else: self.inlist = list[:]
			self.mode = "double"
			self.arch = "31"

			def help(self):
			return """
			-cuda mode=double arch=31
			all args are optional and can be in any order
			mode = double or mixed or single (def = double)
			arch = M (def = 31)
			M = 31 for Kepler
			M = 20 for CC2.0 (GF100/110, e.g. C2050,GTX580,GTX470)
			M = 21 for CC2.1 (GF104/114, e.g. GTX560, GTX460, GTX450)
			M = 13 for CC1.3 (GF200, e.g. C1060, GTX285)
			"""

			def check(self):
			if self.inlist != None and len(self.inlist) == 0:
			error("-cuda args are invalid")
			for one in self.inlist:
			words = one.split('=')
			if len(words) != 2: error("-cuda args are invalid")
			if words[0] == "mode": self.mode = words[1]
			elif words[0] == "arch": self.arch = words[1]
			else: error("-cuda args are invalid")
			if self.mode != "double" and self.mode != "mixed" and \
			self.mode != "single":
			error("-cuda args are invalid")
			if not self.arch.isdigit(): error("-cuda args are invalid")

			def build(self):
			libdir = dir.lib + "/cuda"
			commands.getoutput("cd %s; make clean" % libdir)
			if self.mode == "double": n = 2
			elif self.mode == "mixed": n = 3
			elif self.mode == "single": n = 1
			if jmake: str = "cd %s; make -j %d precision=%d arch=%s" % \
			(libdir,jmake.n,n,self.arch)
			else: str = str = "cd %s; make precision=%d arch=%s" % \
			(libdir,n,self.arch)
			txt = commands.getoutput(str)
			if verbose: print txt
			if not os.path.isfile("%s/liblammpscuda.a" % libdir) or \
			not os.path.isfile("%s/Makefile.lammps" % libdir):
			if not verbose: print txt
			error("Unsuccessful build of lib/cuda library")
			else: print "Created lib/cuda library"

			# GPU lib

			class GPU:
			def __init__(self,list):
			if list == None: self.inlist = None
			else: self.inlist = list[:]
			self.make = "linux.double"
			self.lammpsflag = self.modeflag = self.archflag = 0

			def help(self):
			return """
			-gpu make=suffix lammps=suffix2 mode=double arch=N
			all args are optional and can be in any order
			make = use Makefile.suffix (def = linux.double)
			lammps = use Makefile.lammps.suffix2 (def = EXTRAMAKE in makefile)
			mode = double or mixed or single (def = CUDA_PREC in makefile)
			arch = 31 (Kepler) or 21 (Fermi) (def = CUDA_ARCH in makefile)
			"""

			def check(self):
			if self.inlist != None and len(self.inlist) == 0:
			error("-gpu args are invalid")
			for one in self.inlist:
			words = one.split('=')
			if len(words) != 2: error("-gpu args are invalid")
			if words[0] == "make": self.make = words[1]
			elif words[0] == "lammps":
			self.lammps = words[1]
			self.lammpsflag = 1
			elif words[0] == "mode":
			self.mode = words[1]
			self.modeflag = 1
			elif words[0] == "arch":
			self.arch = words[1]
			self.archflag = 1
			else: error("-gpu args are invalid")
			if self.modeflag and (self.mode != "double" and
			self.mode != "mixed" and
			self.mode != "single"):
			error("-gpu args are invalid")
			if self.archflag and not self.arch.isdigit():
			error("-gpu args are invalid")

			def build(self):
			libdir = dir.lib + "/gpu"
			make = MakeReader("%s/Makefile.%s" % (libdir,self.make))
			if self.modeflag:
			if self.mode == "double":
			make.setvar("CUDA_PRECISION","-D_DOUBLE_DOUBLE")
			elif self.mode == "mixed":
			make.setvar("CUDA_PRECISION","-D_SINGLE_DOUBLE")
			elif self.mode == "single":
			make.setvar("CUDA_PRECISION","-D_SINGLE_SINGLE")
			if self.archflag:
			make.setvar("CUDA_ARCH","-arch=sm_%s" % self.arch)
			if self.lammpsflag:
			make.setvar("EXTRAMAKE","Makefile.lammps.%s" % self.lammps)
			make.write("%s/Makefile.auto" % libdir)

			commands.getoutput("cd %s; make -f Makefile.auto clean" % libdir)
			if jmake: str = "cd %s; make -j %d -f Makefile.auto" % (libdir,jmake.n)
			else: str = "cd %s; make -f Makefile.auto" % libdir
			txt = commands.getoutput(str)
			if verbose: print txt
			if not os.path.isfile("%s/libgpu.a" % libdir) or \
			not os.path.isfile("%s/Makefile.lammps" % libdir):
			if not verbose: print txt
			error("Unsuccessful build of lib/gpu library")
			else: print "Created lib/gpu library"

			# MEAM lib

			class MEAM:
			def __init__(self,list):
			if list == None: self.inlist = None
			else: self.inlist = list[:]
			self.make = "gfortran"
			self.lammpsflag = 0

			def help(self):
			return """
			-meam make=suffix lammps=suffix2
			all args are optional and can be in any order
			make = use Makefile.suffix (def = gfortran)
			lammps = use Makefile.lammps.suffix2 (def = EXTRAMAKE in makefile)
			"""

			def check(self):
			if self.inlist != None and len(self.inlist) == 0:
			error("-meam args are invalid")
			for one in self.inlist:
			words = one.split('=')
			if len(words) != 2: error("-meam args are invalid")
			if words[0] == "make": self.make = words[1]
			elif words[0] == "lammps":
			self.lammps = words[1]
			self.lammpsflag = 1
			else: error("-meam args are invalid")

			def build(self):
			libdir = dir.lib + "/meam"
			make = MakeReader("%s/Makefile.%s" % (libdir,self.make))
			if self.lammpsflag:
			make.setvar("EXTRAMAKE","Makefile.lammps.%s" % self.lammps)
			make.write("%s/Makefile.auto" % libdir)

			commands.getoutput("cd %s; make -f Makefile.auto clean" % libdir)
			# do not use -j for MEAM build, parallel build does not work
			str = "cd %s; make -f Makefile.auto" % libdir
			txt = commands.getoutput(str)
			if verbose: print txt
			if not os.path.isfile("%s/libmeam.a" % libdir) or \
			not os.path.isfile("%s/Makefile.lammps" % libdir):
			if not verbose: print txt
			error("Unsuccessful build of lib/meam library")
			else: print "Created lib/meam library"

			# POEMS lib

			class POEMS:
			def __init__(self,list):
			if list == None: self.inlist = None
			else: self.inlist = list[:]
			self.make = "g++"
			self.lammpsflag = 0

			def help(self):
			return """
			-poems make=suffix lammps=suffix2
			all args are optional and can be in any order
			make = use Makefile.suffix (def = g++)
			lammps = use Makefile.lammps.suffix2 (def = EXTRAMAKE in makefile)
			"""

			def check(self):
			if self.inlist != None and len(self.inlist) == 0:
			error("-poems args are invalid")
			for one in self.inlist:
			words = one.split('=')
			if len(words) != 2: error("-poems args are invalid")
			if words[0] == "make": self.make = words[1]
			elif words[0] == "lammps":
			self.lammps = words[1]
			self.lammpsflag = 1
			else: error("-poems args are invalid")

			def build(self):
			libdir = dir.lib + "/poems"
			make = MakeReader("%s/Makefile.%s" % (libdir,self.make))
			if self.lammpsflag:
			make.setvar("EXTRAMAKE","Makefile.lammps.%s" % self.lammps)
			make.write("%s/Makefile.auto" % libdir)

			commands.getoutput("cd %s; make -f Makefile.auto clean" % libdir)
			if jmake: str = "cd %s; make -j %d -f Makefile.auto" % (libdir,jmake.n)
			else: str = "cd %s; make -f Makefile.auto" % libdir
			txt = commands.getoutput(str)
			if verbose: print txt
			if not os.path.isfile("%s/libpoems.a" % libdir) or \
			not os.path.isfile("%s/Makefile.lammps" % libdir):
			if not verbose: print txt
			error("Unsuccessful build of lib/poems library")
			else: print "Created lib/poems library"

			# QMMM lib

			class QMMM:
			def __init__(self,list):
			if list == None: self.inlist = None
			else: self.inlist = list[:]
			self.make = "gfortran"
			self.lammpsflag = 0

			def help(self):
			return """
			-qmmm make=suffix lammps=suffix2
			all args are optional and can be in any order
			make = use Makefile.suffix (def = gfortran)
			lammps = use Makefile.lammps.suffix2 (def = EXTRAMAKE in makefile)
			"""

			def check(self):
			if self.inlist != None and len(self.inlist) == 0:
			error("-qmmm args are invalid")
			for one in self.inlist:
			words = one.split('=')
			if len(words) != 2: error("-qmmm args are invalid")
			if words[0] == "make": self.make = words[1]
			elif words[0] == "lammps":
			self.lammps = words[1]
			self.lammpsflag = 1
			else: error("-qmmm args are invalid")

			def build(self):
			libdir = dir.lib + "/qmmm"
			make = MakeReader("%s/Makefile.%s" % (libdir,self.make))
			if self.lammpsflag:
			make.setvar("EXTRAMAKE","Makefile.lammps.%s" % self.lammps)
			make.write("%s/Makefile.auto" % libdir)

			commands.getoutput("cd %s; make -f Makefile.auto clean" % libdir)
			if jmake: str = "cd %s; make -j %d -f Makefile.auto" % (libdir,jmake.n)
			else: str = "cd %s; make -f Makefile.auto" % libdir
			txt = commands.getoutput(str)
			if verbose: print txt
			if not os.path.isfile("%s/libqmmm.a" % libdir) or \
			not os.path.isfile("%s/Makefile.lammps" % libdir):
			if not verbose: print txt
			error("Unsuccessful build of lib/qmmm library")
			else: print "Created lib/qmmm library"

			# REAX lib

			class REAX:
			def __init__(self,list):
			if list == None: self.inlist = None
			else: self.inlist = list[:]
			self.make = "gfortran"
			self.lammpsflag = 0

			def help(self):
			return """
			-reax make=suffix lammps=suffix2
			all args are optional and can be in any order
			make = use Makefile.suffix (def = gfortran)
			lammps = use Makefile.lammps.suffix2 (def = EXTRAMAKE in makefile)
			"""

			def check(self):
			if self.inlist != None and len(self.inlist) == 0:
			error("-reax args are invalid")
			for one in self.inlist:
			words = one.split('=')
			if len(words) != 2: error("-reax args are invalid")
			if words[0] == "make": self.make = words[1]
			elif words[0] == "lammps":
			self.lammps = words[1]
			self.lammpsflag = 1
			else: error("-reax args are invalid")

			def build(self):
			libdir = dir.lib + "/reax"
			make = MakeReader("%s/Makefile.%s" % (libdir,self.make))
			if self.lammpsflag:
			make.setvar("EXTRAMAKE","Makefile.lammps.%s" % self.lammps)
			make.write("%s/Makefile.auto" % libdir)

			commands.getoutput("cd %s; make -f Makefile.auto clean" % libdir)
			if jmake: str = "cd %s; make -j %d -f Makefile.auto" % (libdir,jmake.n)
			else: str = "cd %s; make -f Makefile.auto" % libdir
			txt = commands.getoutput(str)
			if verbose: print txt
			if not os.path.isfile("%s/libreax.a" % libdir) or \
			not os.path.isfile("%s/Makefile.lammps" % libdir):
			if not verbose: print txt
			error("Unsuccessful build of lib/reax library")
			else: print "Created lib/reax library"

			# ----------------------------------------------------------------
			# build classes for intel, kokkos build options
			# ----------------------------------------------------------------

			# Intel class

			class Intel:
			def __init__(self,list):
			if list == None: self.inlist = None
			else: self.inlist = list[:]
			self.mode = "cpu"

			def help(self):
			return """
			-intel mode
			mode = cpu or phi (def = cpu)
			build Intel package for CPU or Xeon Phi
			"""

			def check(self):
			if self.inlist == None: return
			if len(self.inlist) != 1: error("-intel args are invalid")
			self.mode = self.inlist[0]
			if self.mode != "cpu" and self.mode != "phi":
			error("-intel args are invalid")

			# Kokkos class

			class Kokkos:
			def __init__(self,list):
			if list == None: self.inlist = None
			else: self.inlist = list[:]
			self.mode = "omp"
			self.archflag = 0

			def help(self):
			return """
			-kokkos mode arch=N
			mode is not optional, arch is optional
			mode = omp or cuda or phi (def = omp if -kokkos is not used)
			build Kokkos package for omp or cuda or phi
			arch = 31 (Kepler) or 21 (Fermi) (def = -arch setting in Makefile)
			"""

			def check(self):
			if self.inlist != None and len(self.inlist) == 0:
			error("-kokkos args are invalid")

			if self.inlist == None: return
			if len(self.inlist) < 1: error("-kokkos args are invalid")
			self.mode = self.inlist[0]
			if self.mode != "omp" and self.mode != "cuda" and self.mode != "phi":
			error("-kokkos args are invalid")
			for one in self.inlist[1:]:
			words = one.split('=')
			if len(words) != 2: error("-kokkos args are invalid")
			if words[0] == "arch":
			self.arch = words[1]
			self.archflag = 1
			else: error("-kokkos args are invalid")

			# ----------------------------------------------------------------
			# makefile classes for CC, MPI, JPG, PNG, FFT settings
			# ----------------------------------------------------------------

			# Cc class

			class Cc:
			def __init__(self,list):
			self.inlist = list[:]
			self.compiler = self.abbrev = ""
			self.wrap = self.wabbrev = ""
			self.wwrap = ""

			def help(self):
			return """
			-cc compiler wrap=wcompiler wwrap=wwcompiler
			change CC setting in makefile
			compiler is required, all other args are optional
			compiler = any string with g++ or icc or icpc or nvcc
			or mpi (or mpicxx, mpiCC, mpiicpc, etc)
			can be compiler name or full path to compiler
			mpi by itself is changed to mpicxx
			wcompiler = g++ or icc or icpc or mpi (or mpicxx, mpiCC, mpiicpc, etc)
			can only be used when compiler is a wrapper (mpi or nvcc)
			mpi and variants can only be used with compiler = nvcc
			mpi by itself is changed to mpicxx
			specify compiler for wrapper to use in CC setting
			wwcompiler = g++ or icc or icpc
			can only be used when wcompiler is itself a wrapper (mpi)
			specify compiler for wrapper of wrapper to use in CC setting
			"""

			def check(self):
			if len(self.inlist) < 1: error("-cc args are invalid")
			self.compiler = self.inlist[0]
			if self.compiler == "mpi":
			self.compiler = "mpicxx"
			self.abbrev = "mpi"
			elif self.compiler.startswith("mpi"):
			self.abbrev = "mpi"
			elif self.compiler == "g++" or self.compiler == "icc" or \
			self.compiler == "icpc" or self.compiler == "nvcc":
			self.abbrev = self.compiler
			elif "mpi" in self.compiler: self.abbrev = "mpi"
			elif "g++" in self.compiler: self.abbrev = "g++"
			elif "icc" in self.compiler: self.abbrev = "icc"
			elif "icpc" in self.compiler: self.abbrev = "icpc"
			elif "nvcc" in self.compiler: self.abbrev = "nvcc"
			else: error("-cc args are invalid")
			for one in self.inlist[1:]:
			words = one.split('=')
			if len(words) != 2: error("-cc args are invalid")
			if words[0] == "wrap":
			if self.abbrev != "mpi" and self.abbrev != "nvcc":
			error("-cc compiler is not a wrapper")
			self.wrap = words[1]
			if self.wrap == "mpi":
			self.wrap = "mpicxx"
			self.wabbrev = "mpi"
			elif self.wrap.startswith("mpi"):
			self.wabbrev = "mpi"
			elif self.compiler == "g++" or self.compiler == "icc" or \
			self.compiler == "icpc":
			self.wabbrev = self.wrap
			elif words[0] == "wwrap":
			self.wwrap = words[1]
			if self.wabbrev != "mpi": error("-cc wrap is not a wrapper")
			if self.wwrap != "g++" and self.wwrap != "icc" and self.wwrap != "icpc":
			error("-cc args are invalid")
			else: error("-cc args are invalid")

			# Mpi class

			class Mpi:
			def __init__(self,list):
			self.inlist = list[:]
			self.style = self.dir = ""

			def help(self):
			return """
			-mpi style dir=path
			change MPI settings in makefile
			style is required, all other args are optional
			style = mpi or mpich or ompi or serial
			mpi = no MPI settings (assume compiler is MPI wrapper)
			mpich = use explicit settings for MPICH
			ompi = use explicit settings for OpenMPI
			serial = use settings for src/STUBS library
			dir = path for MPICH or OpenMPI directory
			add -I and -L settings for include and lib sub-dirs
			"""

			def check(self):
			if len(self.inlist) < 1: error("-mpi args are invalid")
			self.style = self.inlist[0]
			if self.style != "mpi" and self.style != "mpich" and \
			self.style != "ompi" and self.style != "serial":
			error("-mpi args are invalid")
			for one in self.inlist[1:]:
			words = one.split('=')
			if len(words) != 2: error("-mpi args are invalid")
			if words[0] == "dir": self.dir = words[1]
			else: error("-mpi 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
			change FFT settings in makefile
			mode is required, all other args are optional
			removes all current FFT variable settings
			mode = none or fftw or fftw3 of ...
			adds -DFFT_MODE setting
			lib = name of FFT library to link with (def is libname = mode)
			adds -lliblib setting, e.g. -llibfftw3
			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")

			# 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
			change JPG settings in makefile
			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
			change PNG settings in makefile
			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")

			# ----------------------------------------------------------------
			# auxiliary classes
			# ----------------------------------------------------------------

			# read, tweak, and write a Makefile

			class MakeReader:

			# read a makefile
			# flag = 0 if file is full path name
			# flag = 1,2 if file is suffix for any Makefile.machine under src/MAKE
			# look for this file in same order that src/Makefile does
			# if flag = 1, read the file
			# if flag = 2, just check if file exists

			def __init__(self,file,flag=0):
			if flag == 0:
			if not os.path.isfile(file): error("Makefile %s does not exist" % file)
			lines = open(file,'r').readlines()
			else:
			mfile = "%s/MAKE/MINE/Makefile.%s" % (dir.src,file)
			if not os.path.isfile(mfile):
			mfile = "%s/MAKE/Makefile.%s" % (dir.src,file)
			if not os.path.isfile(mfile):
			mfile = "%s/MAKE/OPTIONS/Makefile.%s" % (dir.src,file)
			if not os.path.isfile(mfile):
			mfile = "%s/MAKE/MACHINES/Makefile.%s" % (dir.src,file)
			if not os.path.isfile(mfile):
			error("Makefile.%s does not exist" % file)
			if flag == 1: lines = open(mfile,'r').readlines()
			else: return

			# scan lines of makefile
			# if not a variable line, just copy to newlines
			# if a variable line, concatenate any continuation lines
			# convert variable to var dict entry: key = name, value = list of words
			# discard any portion of value string with a comment char
			# varinfo = list of variable info: (name, name with whitespace for print)
			# add index into varinfo to newlines
			# ccindex = index of "CC =" line, to add OMPI var before it
			# lmpindex = index of "LAMMPS-specific settings" line to add KOKKOS vars before it

			var = {}
			varinfo = []
			newlines = []
			pattern = "(\S+\s+=\s+)(.*)"
			multiline = 0
			self.ccindex = self.lmpindex = 0

			for line in lines:
			line = line[:-1]
			if "CC =" in line: self.ccindex = len(newlines)
			if "LAMMPS-specific settings" in line: self.lmpindex = len(newlines)
			if multiline:
			if '#' in line: line = line[:line.find('#')]
			morevalues = line.split()
			values = values[:-1] + morevalues
			if values[-1] != '\\':
			var[name] = values
			multiline = 0
			newlines.append(str(len(varinfo)))
			varinfo.append((name,namewhite))
			continue
			varflag = 1
			if len(line.strip()) == 0: varflag = 0
			elif line.lstrip()[0] == '#': varflag = 0
			else:
			m = re.match(pattern,line)
			if not m: varflag = 0
			if varflag:
			namewhite = m.group(1)
			name = namewhite.split()[0]
			if name in var:
			error("Makefile variable %s appears more than once" % name)
			remainder = m.group(2)
			if '#' in remainder: remainder = remainder[:remainder.find('#')]
			values = remainder.split()
			if values and values[-1] == '\\': multiline = 1
			else:
			var[name] = values
			newlines.append(str(len(varinfo)))
			varinfo.append((name,namewhite))
			else:
			newlines.append(line)

			self.var = var
			self.varinfo = varinfo
			self.lines = newlines

			# return list of values associated with var
			# return None if var not defined

			def getvar(self,var):
			if var in self.var: return self.var[var]
			else: return None

			# set var to single value
			# if var not defined, error

			def setvar(self,var,value):
			if var not in self.var: error("Variable %s not in makefile" % var)
			self.var[var] = [value]

			# add value to var
			# do not add if value already defined by var
			# if var not defined,
			# create new variable using where
			# where="cc", line before "CC =" line, use ":="
			# where="lmp", 2 lines before "LAMMPS-specific settings" line, use "="

			def addvar(self,var,value,where=""):
			if var in self.var:
			if value not in self.var[var]: self.var[var].append(value)
			else:
			if not where:
			error("Variable %s with value %s is not in makefile" % (var,value))
			if where == "cc":
			if not self.ccindex: error("No 'CC =' line in makefile to add variable")
			index = self.ccindex
			varwhite = "%s :=\t\t" % var
			elif where == "lmp":
			if not self.lmpindex: error("No 'LAMMPS-specific settings line' " +
			"in makefile to add variable")
			index = self.lmpindex - 2
			varwhite = "%s =\t\t" % var
			self.var[var] = [value]
			varwhite = "%s =\t\t" % var
			self.lines.insert(index,str(len(self.varinfo)))
			self.varinfo.append((var,varwhite))

			# if value = None, remove entire var
			# no need to update lines or varinfo, write() will ignore deleted vars
			# else remove value from var
			# value can have trailing '*' to remove wildcard match
			# if var or value not defined, ignore it

			def delvar(self,var,value=None):
			if var not in self.var: return
			if not value: del self.var[var]
			elif value and value[-1] != '*':
			if value not in self.var[var]: return
			self.var[var].remove(value)
			else:
			value = value[:-1]
			values = self.var[var]
			dellist = []
			for i,one in enumerate(values):
			if one.startswith(value): dellist.append(i)
			while dellist: values.pop(dellist.pop())
			self.var[var] = values

			# write stored makefile lines to file, using vars that may have been updated
			# do not write var if not in dict, since has been deleted
			# wrap var values into multiple lines if needed
			# file = 1 if this is Makefile.auto, change 1st line to use "auto"

			def write(self,file,flag=0):
			fp = open(file,'w')
			for i,line in enumerate(self.lines):
			if not line.isdigit():
			if flag and i == 0:
			line = "# auto = makefile auto-generated by Make.py"
			print >>fp,line
			else:
			index = int(line)
			name = self.varinfo[index][0]
			txt = self.varinfo[index][1]
			if name not in self.var: continue
			values = self.var[name]
			print >>fp,"%s%s" % (txt,' '.join(values))

			# ----------------------------------------------------------------
			# main program
			# ----------------------------------------------------------------

			# parse command-line args
			# switches dict: key = switch letter, value = list of args
			# switch_order = list of switches in order
			# will possibly be merged with redo file args below

			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

			redoflag = 0
			redolist = []

			if 'r' in cmd_switches and 'h' not in cmd_switches:
			redoflag = 1
			redo = Redo(cmd_switches['r'])
			redo.check()
			redo.setup()
			redolist = redo.commands
			redoindex = 0
			del redo
			if not redolist: error("No commands to execute from redo file")

			# loop over Make.py commands
			# if no redo switch, loop once for command-line command
			# if redo, loop over one or more commands from redo file

			while 1:

			# if redo:
			# parse next command from redo file
			# use command-line switches to add/replace file command switches
			# do not add -r, since already processed
			# and don't want -r swtich to appear in Make.py.last file
			# if -a in both: concatenate, de-dup,
			# specified exe/machine action replaces file exe/machine action
			# print resulting new command
			# else just use command-line switches

			if redoflag:
			if redoindex == len(redolist): break
			args = redolist[redoindex].split()
			switches,switch_order = parse_args(args)
			redoindex += 1

			for switch in cmd_switches:
			if switch == 'r': continue
			if switch == 'a' and switch in switches:
			tmp = Actions(cmd_switches[switch] + switches[switch])
			tmp.dedup()
			switches[switch] = tmp.inlist
			continue
			if switch not in switches: switch_order.append(switch)
			switches[switch] = cmd_switches[switch]

			argstr = switch2str(switches,switch_order)
			print "Redo command: Make.py",argstr
			else:
			switches = cmd_switches
			switch_order = cmd_switch_order

			# initialize all class variables to None

			for one in switchclasses: exec("%s = None" % one)
			for one in libclasses: exec("%s = None" % one)
			for one in buildclasses: exec("%s = None" % one)
			for one in makeclasses: exec("%s = None" % one)

			# classes = dictionary of created classes
			# key = switch, value = class instance

			classes = {}
			for switch in switches:
			if len(switch) == 1 and switch in abbrevs:
			i = abbrevs.index(switch)
			capitalized = switchclasses[i][0].upper() + switchclasses[i][1:]
			txt = '%s = classes["%s"] = %s(switches["%s"])' % \
			(switchclasses[i],switch,capitalized,switch)
			exec(txt)
			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 switch in buildclasses:
			i = buildclasses.index(switch)
			capitalized = buildclasses[i][0].upper() + buildclasses[i][1:]
			txt = '%s = classes["%s"] = %s(switches["%s"])' % \
			(buildclasses[i],switch,capitalized,switch)
			exec(txt)
			elif switch in makeclasses:
			i = makeclasses.index(switch)
			capitalized = makeclasses[i][0].upper() + makeclasses[i][1:]
			txt = '%s = classes["%s"] = %s(switches["%s"])' % \
			(makeclasses[i],switch,capitalized,switch)
			exec(txt)
			else: error("Unknown command-line switch -%s" % switch)

			# print help messages and exit

			if help or (actions and "-h" in actions.inlist) or not switches:
			if not help: help = Help(None)
			print help.help()
			for switch in switch_order:
			if switch == "h": continue
			print classes[switch].help()[1:]
			sys.exit()

			# create needed default classes if not specified with switch
			# dir and packages plus lib and build classes so defaults are set

			if not dir: dir = Dir(None)
			if not packages: packages = Packages(None)

			for one in libclasses:
			txt = "if not %s: %s = %s(None)" % (one,one,one.upper())
			exec(txt)

			for one in buildclasses:
			capitalized = one[0].upper() + one[1:]
			txt = "if not %s: %s = %s(None)" % (one,one,capitalized)
			exec(txt)

			# error check on args for all classes

			for switch in classes: classes[switch].check()

			# prep for action
			# actions.setup() detects if last action = machine
			# if yes, induce addition of "-m" and "-o" switches

			dir.setup()
			packages.setup()

			if actions:
			machine = actions.setup()
			if machine:
			switches['a'][-1] = "exe"
			if 'm' not in switches:
			switches['m'] = [machine]
			switch_order.insert(-1,'m')
			makefile = classes['m'] = Makefile(switches['m'])
			makefile.check()
			if 'o' not in switches:
			switches['o'] = [machine]
			switch_order.insert(-1,'o')
			output = classes['o'] = Makefile(switches['o'])
			output.check()

			# perform actions

			packages.install()

			if actions:
			for action in actions.alist:
			print "Action %s ..." % action
			if action.startswith("lib-"): actions.lib(action[4:])
			elif action == "file": actions.file("file")
			elif action == "clean": actions.clean()
			elif action == "exe": actions.exe()

			packages.uninstall()

			# create output file if requested and exe action performed

			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)
			open("%s/Make.py.last" % dir.src,'w').write(argstr + '\n')

			# if not redoflag, done

			if not redoflag: break

lammps/src/Make.pyd1fd7c56360blammm-master-deprecated

Make.pyView Options

lammps/src/Make.py
d1fd7c56360blammm-master-deprecated

Make.py
View Options