diff --git a/src/Make.py b/src/Make.py index 0fb298082..2e0a0d36a 100755 --- a/src/Make.py +++ b/src/Make.py @@ -1,2349 +1,2349 @@ #!/usr/bin/env python2 # Make.py tool for managing packages and their auxiliary libs, # auto-editing machine Makefiles, and building LAMMPS # Syntax: Make.py -h (for help) # Notes: should be compatible with python 2.7 and 3.x thanks to 'futurize' from __future__ import print_function import sys,os,re,copy,subprocess,platform # 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) # lib build flags are set if lib is built, for use with zoutput abbrevs = "adhjmoprsvz" switchclasses = ("actions","dir","help","jmake","makefile", "output","packages","redo","settings","verbose","zoutput") libclasses = ("atc","awpmd","colvars","cuda","gpu","h5md", "meam","poems","python","qmmm","reax","voronoi") buildclasses = ("intel","kokkos") makeclasses = ("cc","flags","mpi","fft","jpg","png") setargs = ("gzip","#gzip","ffmpeg","#ffmpeg","smallbig","bigbig","smallsmall") actionargs = ("lib-all","file","clean","exe") gpubuildflag = 0 # ---------------------------------------------------------------- # functions # ---------------------------------------------------------------- # if flag = 1, print txt and exit # if flag = 0, print txt as warning and do not exit def error(txt,flag=1): if flag: print("ERROR:",txt) sys.exit() else: print("WARNING:",txt) # 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 **) {}\n") tmp = "%s %s -c tmpauto.cpp" % (compiler,ccflags) txt = subprocess.check_output(tmp,stderr=subprocess.STDOUT,shell=True).decode() flag = 1 if txt or not os.path.isfile("tmpauto.o"): flag = 0 if warn: print(tmp) 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 and libs 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,libs,warn): open("tmpauto.cpp",'w').write("int main(int, char **) {}\n") tmp = "%s %s -o tmpauto tmpauto.cpp %s" % (linker,linkflags,libs) txt = subprocess.check_output(tmp,stderr=subprocess.STDOUT,shell=True).decode() flag = 1 if txt or not os.path.isfile("tmpauto"): flag = 0 if warn: print(tmp) 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(object): def __init__(self,list): self.inlist = copy.copy(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 a new src/MAKE/MINE/Makefile.auto if file not specified, existing Makefile.auto is NOT changed except by -m switch, which will copy Makefile.machine to Makefile.auto note that exe action can add an -m switch, as described below if file is specified, new Makefile.auto is created if "-m machine" specified (or added by exe), start with existing Makefile.machine, else existing Makefile.auto if "-m none" specified, start Makefile.auto from scratch must use -cc and -mpi switches to specify compiler and MPI settings for these switches will alter Makefile.auto -s, -intel, -kokkos, -cc, -mpi, -fft, -jpg, -png if these accelerator packages are installed, they induce settings that will alter Makefile.auto: opt, user-omp, user-intel, kokkos use -z switch to copy final Makefile.auto to new filename (3) clean = invoke "make clean-auto" to insure clean build on current files 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, and additionally: "-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 a new 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 build produces src/lmp_auto, or error message if unsuccessful use -o switch to copy src/lmp_auto to new filename use -z switch to copy src/MAKE/MINE/Makefile.auto to new filename """ def check(self): if not self.inlist: error("-a args are invalid") libs = [] cleans = [] files = [] exes = [] for one in self.inlist: if one.startswith("lib-"): lib = one[4:] if lib != "all" and lib not in libclasses: error("Actions are invalid") libs.append(one) elif one == "file": files.append(one) elif one == "clean": cleans.append(one) elif one == "exe": exes.append(one) # one action can be unknown, must be a machine (checked in setup) else: exes.append(one) if len(set(libs)) != len(libs) or \ len(cleans) > 1 or len(files) > 1 or len(exes) > 1: error("Actions are invalid") self.alist = [action for actions in [libs,cleans,files,exes] \ for action in actions] # 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 ...") txt = "%s.build()" % suffix exec(txt) 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 ...") txt = "%s.build()" % pkg exec(txt) # 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 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: if cc.wrap == "nvcc": wrapper = os.path.abspath("../lib/kokkos/config/nvcc_wrapper") else: wrapper = cc.wrap abbrev = cc.abbrev if abbrev == "mpi": if cc.parent == "mpich": make.addvar("CC","-cxx=%s" % wrapper) make.addvar("LINK","-cxx=%s" % wrapper) elif cc.parent == "openmpi": make.addvar("export OMPI_CXX",wrapper,"cc") precompiler = "env OMPI_CXX=%s " % wrapper 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 compiler = precompiler + ' '.join(make.getvar("CC")) linker = precompiler + ' '.join(make.getvar("LINK")) final = packages.final if final["opt"]: if compile_check(compiler,"-restrict",0): make.addvar("CCFLAGS","-restrict") if final["user-omp"]: if compile_check(compiler,"-fopenmp",1): make.addvar("CCFLAGS","-fopenmp") make.addvar("LINKFLAGS","-fopenmp") if compile_check(compiler,"-restrict",0): make.addvar("CCFLAGS","-restrict") if final["user-intel"]: if intel.mode == "cpu": make.delvar("CCFLAGS","-O*") make.addvar("CCFLAGS","-O2") if compile_check(compiler,"-openmp",1): make.addvar("CCFLAGS","-openmp") if compile_check(compiler,"-restrict",1): make.addvar("CCFLAGS","-restrict") if compile_check(compiler,"-no-offload",1): make.addvar("CCFLAGS","-no-offload") if compile_check(compiler,"-fno-alias",1): make.addvar("CCFLAGS","-fno-alias") if compile_check(compiler,"-ansi-alias",1): make.addvar("CCFLAGS","-ansi-alias") if compile_check(compiler,"-xAVX",1): make.addvar("CCFLAGS","-xAVX") if compile_check(compiler,"-fp-model fast=2",1): make.addvar("CCFLAGS","-fp-model fast=2") if compile_check(compiler,"-no-prec-div",1): make.addvar("CCFLAGS","-no-prec-div") if compile_check(compiler,"-override-limits",1): make.addvar("CCFLAGS","-override-limits") make.addvar("CCFLAGS","-DLAMMPS_MEMALIGN=64") make.delvar("CCFLAGS","-DLMP_INTEL_OFFLOAD") make.delvar("LINKFLAGS","-O*") make.addvar("LINKFLAGS","-O2") if link_check(linker,"-openmp","",1): make.addvar("LINKFLAGS","-openmp") if link_check(linker,"-xAVX","",1): make.addvar("LINKFLAGS","-xAVX") if link_check(linker,"-fpmodel fast=2","",1): make.addvar("LINKFLAGS","-fpmodel fast=2") if link_check(linker,"-no-prec-div","",1): make.addvar("LINKFLAGS","-no-prec-div") if link_check(linker,"-override-limits","",1): make.addvar("LINKFLAGS","-override-limits") make.delvar("LINKFLAGS","-offload") if link_check(linker,"","-ltbbmalloc",1): make.addvar("LIB","-ltbbmalloc") if link_check(linker,"","-ltbbmalloc_proxy",1): make.addvar("LIB","-ltbbmalloc_proxy") elif intel.mode == "phi": if compile_check(compiler,"-fopenmp",1): make.addvar("CCFLAGS","-fopenmp") make.addvar("LINKFLAGS","-fopenmp") make.addvar("CCFLAGS","-DLAMMPS_MEMALIGN=64") if compile_check(compiler,"-restrict",1): make.addvar("CCFLAGS","-restrict") if compile_check(compiler,"-xHost",1): make.addvar("CCFLAGS","-xHost") make.addvar("CCFLAGS","-DLMP_INTEL_OFFLOAD") if compile_check(compiler,"-fno-alias",1): make.addvar("CCFLAGS","-fno-alias") if compile_check(compiler,"-ansi-alias",1): make.addvar("CCFLAGS","-ansi-alias") if compile_check(compiler,"-override-limits",1): make.addvar("CCFLAGS","-override-limits") if compile_check(compiler,'-offload-option,mic,compiler,' + '"-fp-model fast=2 -mGLOB_default_function_attrs=' + '\\"gather_scatter_loop_unroll=4\\""',1): make.addvar("CCFLAGS",'-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","-offload") if final["kokkos"]: if kokkos.mode == "omp": make.delvar("KOKKOS_DEVICES","*") make.delvar("KOKKOS_ARCH","*") make.addvar("KOKKOS_DEVICES","OpenMP","lmp") if kokkos.archcpu: make.addvar("KOKKOS_ARCH",kokkos.archcpu,"lmp") elif kokkos.mode == "cuda": make.delvar("KOKKOS_DEVICES","*") make.delvar("KOKKOS_ARCH","*") make.addvar("KOKKOS_DEVICES","Cuda, OpenMP","lmp") if kokkos.archgpu: if kokkos.archgpu[0] == "3": value = "Kepler" + kokkos.archgpu elif kokkos.archgpu[0] == "2": value = "Fermi" + kokkos.archgpu else: error("Unrecognized Kokkos archgpu setting") if kokkos.archcpu: value += ", %s" % kokkos.archcpu make.addvar("KOKKOS_ARCH",value,"lmp") elif kokkos.mode == "phi": make.delvar("KOKKOS_DEVICES","*") make.delvar("KOKKOS_ARCH","*") make.addvar("KOKKOS_DEVICES","OpenMP","lmp") make.addvar("KOKKOS_ARCH","KNC","lmp") # add LMP_INC ifdef 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) # finally after all other settings, add explicit flags if flags: for var,action,flist in flags.flags: values = make.getvar(var) if values == None: error("Flags for a non-existent Makefile.auto variable") for flag in flist: flag = "-" + flag if action == "add": make.addvar(var,flag) elif action == "del": make.delvar(var,flag) # set self.stubs if Makefile.auto uses STUBS lib in MPI settings if make.getvar("MPI_LIB") and "-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 certain that 'MAKE/MINE' folder exists. subprocess.check_output("mkdir -p %s/MAKE/MINE" % dir.src,stderr=subprocess.STDOUT,shell=True) 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")) libs = ' '.join(make.getvar("LIB")) if not compile_check(compiler,ccflags,1): error("Test of compilation failed") if not link_check(linker,linkflags,libs,1): error("Test of link failed") # invoke "make clean-auto" to force clean before build def clean(self): txt = "cd %s; make clean-auto" % dir.src subprocess.check_output(txt,stderr=subprocess.STDOUT,shell=True) 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") subprocess.check_output("cd %s; rm -f lmp_auto" % dir.src,stderr=subprocess.STDOUT,shell=True) if self.stubs and not os.path.isfile("%s/STUBS/libmpi_stubs.a" % dir.src): print("building serial STUBS library ...") tmp = "cd %s/STUBS; make clean; make" % dir.src txt = subprocess.check_output(tmp,stderr=subprocess.STDOUT,shell=True).decode() 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") # special hack for shannon GPU cluster # must use "srun make" if on it and building w/ GPU package, else just make # this is b/c Cuda libs are not all available on host make = "make" if "shannon" == platform.node() and packages.final["gpu"]: make = "srun make" if jmake: tmp = "cd %s; %s -j %d auto" % (dir.src,make,jmake.n) else: tmp = "cd %s; %s auto" % (dir.src,make) # if verbose, print output as build proceeds, else only print if fails if verbose: subprocess.call(tmp,shell=True) else: print(tmp) try: subprocess.check_output(tmp,stderr=subprocess.STDOUT,shell=True) except Exception as e: print(e.output) if not os.path.isfile("%s/lmp_auto" % dir.src): error('Unsuccessful "make auto"') elif not output: print("Created src/lmp_auto") # dir switch class Dir(object): def __init__(self,list): self.inlist = copy.copy(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(object): 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 one-letter switches: -d (dir), -j (jmake), -m (makefile), -o (output), -p (packages), -r (redo), -s (settings), -v (verbose), -z (makefile output) switches for libs: -atc, -awpmd, -colvars, -cuda, -gpu, -h5md, -meam, -poems, -python, -qmmm, -reax, -voronoi switches for build and makefile options: -intel, -kokkos, -cc, -flags, -mpi, -fft, -jpg, -png """ # jmake switch class Jmake(object): def __init__(self,list): self.inlist = copy.copy(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(object): def __init__(self,list): self.inlist = copy.copy(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(object): def __init__(self,list): self.inlist = copy.copy(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(object): def __init__(self,list): self.inlist = copy.copy(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: any 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 # remove names from lib that there are not Make.py lib-classes for # most don't actually have libs, so nothing to control from Make.py make = MakeReader("%s/Makefile" % dir.src) std = make.getvar("PACKAGE") user = make.getvar("PACKUSER") lib = make.getvar("PACKLIB") lib.remove("kim") lib.remove("kokkos") lib.remove("user-molfile") lib.remove("python") lib.remove("user-quip") 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 = {} tmp = "cd %s; make ps" % dir.src - output = subprocess.check_output(tmp,stderr=subprocess.STDOUT,shell=True).decode() + output = subprocess.check_output(tmp,stderr=subprocess.STDOUT,shell=True).decode().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 match "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" or pkg == "standard": 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 subprocess.check_output("cd %s; make %s" % (dir.src,one),stderr=subprocess.STDOUT,shell=True) if self.plist and verbose: txt = subprocess.check_output("cd %s; make ps" % dir.src,stderr=subprocess.STDOUT,shell=True).decode() 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 ...") subprocess.check_output("cd %s; make no-all" % dir.src,stderr=subprocess.STDOUT,shell=True) for one in self.all: if self.original[one]: subprocess.check_output("cd %s; make yes-%s" % (dir.src,one),stderr=subprocess.STDOUT,shell=True) if verbose: txt = subprocess.check_output("cd %s; make ps" % dir.src,stderr=subprocess.STDOUT,shell=True).decode() print("Restored package status:") print(txt) # redo switch class Redo(object): def __init__(self,list): self.inlist = copy.copy(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: subprocess.append(' '.join(words[1:])) else: subprocess.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") subprocess.append(dict[label]) self.commands = commands # settings switch class Settings(object): def __init__(self,list): self.inlist = copy.copy(list) def help(self): return """ -s set1 set2 ... possible settings = gzip #gzip ffmpeg #ffmpeg smallbig bigbig smallsmall alter LAMMPS ifdef settings in Makefile.auto only happens if new Makefile.auto is created by use of "file" action gzip and #gzip turn on/off LAMMPS_GZIP setting ffmpeg and #ffmpeg turn on/off LAMMPS_FFMPEG setting smallbig, bigbig, smallsmall turn on LAMMPS_SMALLBIG, etc and turn off other two """ 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(object): def __init__(self,list): self.inlist = copy.copy(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") # zoutput switch for making copy of final Makefile.auto class Zoutput(object): def __init__(self,list): self.inlist = copy.copy(list) def help(self): return """ -z machine copy created/used src/MAKE/MINE/Makefile.auto to Makefile.machine in same dir copy created/used lib/*/Makefile.auto and lib/*/Makefile.lammps to Makefile_lib.machine and Makefile_lib_lammps.machine in same dir this can be used to preserve the machine Makefile and lib Makefiles """ def check(self): if len(self.inlist) != 1: error("-z args are invalid") self.machine = self.inlist[0] # ---------------------------------------------------------------- # lib classes, one per LAMMPS auxiliary lib # ---------------------------------------------------------------- # ATC lib class ATC(object): def __init__(self,list): self.inlist = copy.copy(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) subprocess.check_output("cd %s; make -f Makefile.auto clean" % libdir,stderr=subprocess.STDOUT,shell=True) if jmake: txt = "cd %s; make -j %d -f Makefile.auto" % (libdir,jmake.n) else: txt = "cd %s; make -f Makefile.auto" % libdir # if verbose, print output as build proceeds, else only print if fails if verbose: subprocess.call(txt,shell=True) else: try: subprocess.check_output(txt,stderr=subprocess.STDOUT,shell=True) except Exception as e: print(e.output) if not os.path.isfile("%s/libatc.a" % libdir) or \ not os.path.isfile("%s/Makefile.lammps" % libdir): error("Unsuccessful build of lib/atc library") else: print("Created lib/atc library") # AWPMD lib class AWPMD(object): def __init__(self,list): self.inlist = copy.copy(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) subprocess.check_output("cd %s; make -f Makefile.auto clean" % libdir,stderr=subprocess.STDOUT,shell=True) if jmake: txt = "cd %s; make -j %d -f Makefile.auto" % (libdir,jmake.n) else: txt = "cd %s; make -f Makefile.auto" % libdir # if verbose, print output as build proceeds, else only print if fails if verbose: subprocess.call(txt,shell=True) else: try: subprocess.check_output(txt,stderr=subprocess.STDOUT,shell=True) except Exception as e: print(e.output) if not os.path.isfile("%s/libawpmd.a" % libdir) or \ not os.path.isfile("%s/Makefile.lammps" % libdir): error("Unsuccessful build of lib/awpmd library") else: print("Created lib/awpmd library") # COLVARS lib class COLVARS(object): def __init__(self,list): self.inlist = copy.copy(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) subprocess.check_output("cd %s; make -f Makefile.auto clean" % libdir,stderr=subprocess.STDOUT,shell=True) if jmake: txt = "cd %s; make -j %d -f Makefile.auto" % (libdir,jmake.n) else: txt = "cd %s; make -f Makefile.auto" % libdir # if verbose, print output as build proceeds, else only print if fails if verbose: subprocess.call(txt,shell=True) else: try: subprocess.check_output(txt,stderr=subprocess.STDOUT,shell=True) except Exception as e: print(e.output) if not os.path.isfile("%s/libcolvars.a" % libdir) or \ not os.path.isfile("%s/Makefile.lammps" % libdir): error("Unsuccessful build of lib/colvars library") else: print("Created lib/colvars library") # CUDA lib class CUDA(object): def __init__(self,list): self.inlist = copy.copy(list) self.mode = "double" self.arch = "35" def help(self): return """ -cuda mode=double arch=35 all args are optional and can be in any order mode = double or mixed or single (def = double) arch = M (def = 35) M = 31,35,37,etc 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" subprocess.check_output("cd %s; make clean" % libdir,stderr=subprocess.STDOUT,shell=True) if self.mode == "double": n = 2 elif self.mode == "mixed": n = 3 elif self.mode == "single": n = 1 if jmake: txt = "cd %s; make -j %d precision=%d arch=%s" % \ (libdir,jmake.n,n,self.arch) else: txt = "cd %s; make precision=%d arch=%s" % \ (libdir,n,self.arch) # if verbose, print output as build proceeds, else only print if fails if verbose: subprocess.call(txt,shell=True) else: try: subprocess.check_output(txt,stderr=subprocess.STDOUT,shell=True) except Exception as e: print(e.output) if not os.path.isfile("%s/liblammpscuda.a" % libdir) or \ not os.path.isfile("%s/Makefile.lammps" % libdir): error("Unsuccessful build of lib/cuda library") else: print("Created lib/cuda library") # GPU lib class GPU(object): def __init__(self,list): self.inlist = copy.copy(list) self.make = "linux.double" self.lammpsflag = self.modeflag = self.archflag = self.homeflag = 0 def help(self): return """ -gpu make=suffix lammps=suffix2 mode=double arch=N home=path 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 = 3x (x = digit for Kepler) or 2x (x = digit for Fermi) (def = CUDA_ARCH in makefile) home = path to Cuda, e.g. /usr/local/cuda (def = CUDA_HOME 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 elif words[0] == "home": self.home = words[1] self.homeflag = 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): global gpubuildflag gpubuildflag = 1 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.homeflag: make.setvar("CUDA_HOME",self.home) if self.lammpsflag: make.setvar("EXTRAMAKE","Makefile.lammps.%s" % self.lammps) make.write("%s/Makefile.auto" % libdir) # special hack for shannon GPU cluster # must use "srun make" if on it, else just make # this is b/c Cuda libs are not all available on host make = "make" if "shannon" == platform.node(): make = "srun make" subprocess.check_output("cd %s; %s -f Makefile.auto clean" % (libdir,make),stderr=subprocess.STDOUT,shell=True) if jmake: txt = "cd %s; %s -j %d -f Makefile.auto" % (libdir,make,jmake.n) else: txt = "cd %s; %s -f Makefile.auto" % (libdir,make) # if verbose, print output as build proceeds, else only print if fails if verbose: subprocess.call(txt,shell=True) else: try: subprocess.check_output(txt,stderr=subprocess.STDOUT,shell=True) except Exception as e: print(e.output) if not os.path.isfile("%s/libgpu.a" % libdir) or \ not os.path.isfile("%s/Makefile.lammps" % libdir): error("Unsuccessful build of lib/gpu library") else: print("Created lib/gpu library") # H5MD lib class H5MD(object): def __init__(self,list): self.inlist = copy.copy(list) self.make = "h5cc" self.lammpsflag = 0 def help(self): return """ -h5md make=suffix lammps=suffix2 all args are optional and can be in any order make = use Makefile.suffix (def = h5cc) lammps = use Makefile.lammps.suffix2 (def = EXTRAMAKE in makefile) """ def check(self): if self.inlist != None and len(self.inlist) == 0: error("-h5md args are invalid") for one in self.inlist: words = one.split('=') if len(words) != 2: error("-h5md args are invalid") if words[0] == "make": self.make = words[1] elif words[0] == "lammps": self.lammps = words[1] self.lammpsflag = 1 else: error("-h5md args are invalid") def build(self): libdir = dir.lib + "/h5md" 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) subprocess.check_output("cd %s; make clean" % libdir,stderr=subprocess.STDOUT,shell=True) txt = "cd %s; make" % libdir # if verbose, print output as build proceeds, else only print if fails if verbose: subprocess.call(txt,shell=True) else: try: subprocess.check_output(txt,stderr=subprocess.STDOUT,shell=True) except Exception as e: print(e.output) if not os.path.isfile("%s/libch5md.a" % libdir) or \ not os.path.isfile("%s/Makefile.lammps" % libdir): error("Unsuccessful build of lib/h5md library") else: print("Created lib/h5md library") # MEAM lib class MEAM(object): def __init__(self,list): self.inlist = copy.copy(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) subprocess.check_output("cd %s; make -f Makefile.auto clean" % libdir,stderr=subprocess.STDOUT,shell=True) # do not use -j for MEAM build, parallel build does not work txt = "cd %s; make -f Makefile.auto" % libdir # if verbose, print output as build proceeds, else only print if fails if verbose: subprocess.call(txt,shell=True) else: try: subprocess.check_output(txt,stderr=subprocess.STDOUT,shell=True) except Exception as e: print(e.output) if not os.path.isfile("%s/libmeam.a" % libdir) or \ not os.path.isfile("%s/Makefile.lammps" % libdir): error("Unsuccessful build of lib/meam library") else: print("Created lib/meam library") # POEMS lib class POEMS(object): def __init__(self,list): self.inlist = copy.copy(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) subprocess.check_output("cd %s; make -f Makefile.auto clean" % libdir,stderr=subprocess.STDOUT,shell=True) if jmake: txt = "cd %s; make -j %d -f Makefile.auto" % (libdir,jmake.n) else: txt = "cd %s; make -f Makefile.auto" % libdir # if verbose, print output as build proceeds, else only print if fails if verbose: subprocess.call(txt,shell=True) else: try: subprocess.check_output(txt,stderr=subprocess.STDOUT,shell=True) except Exception as e: print(e.output) if not os.path.isfile("%s/libpoems.a" % libdir) or \ not os.path.isfile("%s/Makefile.lammps" % libdir): error("Unsuccessful build of lib/poems library") else: print("Created lib/poems library") # PYTHON lib class PYTHON(object): def __init__(self,list): self.inlist = copy.copy(list) self.make = "g++" self.lammpsflag = 0 def help(self): return """ -python lammps=suffix arg is optional, use Makefile.lammps if not specified lammps = use Makefile.lammps.suffix """ def check(self): if self.inlist != None and len(self.inlist) == 0: error("-python args are invalid") for one in self.inlist: words = one.split('=') if len(words) != 2: error("-python args are invalid") if words[0] == "lammps": self.lammps = words[1] self.lammpsflag = 1 else: error("-python args are invalid") def build(self): libdir = dir.lib + "/python" if self.lammpsflag: subprocess.check_output("cd %s; cp Makefile.lammps.%s Makefile.lammps" % (libdir,self.lammps)) if not os.path.isfile("%s/Makefile.lammps.%s" % (libdir,self.lammps)): error("Unsuccessful creation of lib/python/Makefile.lammps.%s file" % self.lammps) else: print("Created lib/python/Makefile.lammps file") # QMMM lib class QMMM(object): def __init__(self,list): self.inlist = copy.copy(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) subprocess.check_output("cd %s; make -f Makefile.auto clean" % libdir,stderr=subprocess.STDOUT,shell=True) if jmake: txt = "cd %s; make -j %d -f Makefile.auto" % (libdir,jmake.n) else: txt = "cd %s; make -f Makefile.auto" % libdir # if verbose, print output as build proceeds, else only print if fails if verbose: subprocess.call(txt,shell=True) else: try: subprocess.check_output(txt,stderr=subprocess.STDOUT,shell=True) except Exception as e: print(e.output) if not os.path.isfile("%s/libqmmm.a" % libdir) or \ not os.path.isfile("%s/Makefile.lammps" % libdir): error("Unsuccessful build of lib/qmmm library") else: print("Created lib/qmmm library") # REAX lib class REAX(object): def __init__(self,list): self.inlist = copy.copy(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: txt = "cd %s; make -j %d -f Makefile.auto" % (libdir,jmake.n) else: txt = "cd %s; make -f Makefile.auto" % libdir # if verbose, print output as build proceeds, else only print if fails if verbose: subprocess.call(txt,shell=True) else: try: subprocess.check_output(txt,stderr=subprocess.STDOUT,shell=True) except Exception as e: print(e.output) if not os.path.isfile("%s/libreax.a" % libdir) or \ not os.path.isfile("%s/Makefile.lammps" % libdir): error("Unsuccessful build of lib/reax library") else: print("Created lib/reax library") # VORONOI lib class VORONOI(object): def __init__(self,list): self.inlist = copy.copy(list) self.install = "" def help(self): return """ -voronoi install="-d dir -v version -g -b -i installdir -l incdir libdir" arg is optional, only needed if want to run install.py script install = args to use with lib/voronoi/install.py script must enclose in quotes since install.py args have switches install.py can download, build, install, setup links to the Voro++ library see lib/voronoi/README for details on Voro++ and using install.py """ def check(self): if self.inlist != None and len(self.inlist) == 0: error("-voronoi args are invalid") for one in self.inlist: words = one.split('=') if len(words) != 2: error("-voronoi args are invalid") if words[0] == "install": self.install = words[1] else: error("-voronoi args are invalid") def build(self): if not self.install: return libdir = dir.lib + "/voronoi" cmd = "cd %s; python install.py %s" % (libdir,self.install) txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True).decode() if verbose: print(txt) print("Created lib/voronoi library") # ---------------------------------------------------------------- # build classes for intel, kokkos build options # ---------------------------------------------------------------- # Intel class class Intel(object): def __init__(self,list): self.inlist = copy.copy(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(object): def __init__(self,list): self.inlist = copy.copy(list) self.mode = "" self.archgpu = None self.archcpu = None def help(self): return """ -kokkos mode archgpu=N archcpu=SNB mode is not optional, arch is optional mode = omp or cuda or phi (def = KOKKOS_DEVICES setting in Makefile ) build Kokkos package for omp or cuda or phi sets KOKKOS_DEVICES to "OpenMP" (omp, phi) or "Cuda, OpenMP" (cuda) archgpu = number like 35 (Kepler) or 21 (Fermi) (def = none) sets KOKKOS_ARCH for GPU to appropriate value archcpu = SNB or HSW or BGQ or Power7 or Power8 (def = none) for CPU = SandyBridge, Haswell, BGQ, Power7, Power8 sets KOKKOS_ARCH for GPU to appropriate value """ def check(self): print(self.inlist) 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] == "archgpu": self.archgpu = words[1] elif words[0] == "archcpu": self.archcpu = words[1] else: error("-kokkos args are invalid") # ---------------------------------------------------------------- # makefile classes for CC, FLAGS, MPI, JPG, PNG, FFT settings # ---------------------------------------------------------------- # Cc class class Cc(object): def __init__(self,list): self.inlist = copy.copy(list) self.compiler = self.abbrev = "" self.wrap = "" self.parent = "" def help(self): return """ -cc compiler wrap=wcompiler,parent alter CC setting in Makefile.auto only happens if new Makefile.auto is created by use of "file" action compiler is required, all other args are optional compiler = any string with g++ or icc or icpc or mpi (or mpicxx, mpiCC, mpiicpc, etc) can be compiler name or full path to compiler mpi by itself is changed to mpicxx wcompiler = compiler for mpi wrapper to use use nvcc for building for Kokkos/cuda with provided nvcc_wrapper parent = openmpi or mpich parent style determines syntax for setting low-level compiler """ 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": 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" else: error("-cc args are invalid") for one in self.inlist[1:]: words = one.split('=') if len(words) != 2: error("-cc args are invalid") args = words[1].split(',') if len(args) != 2: error("-cc args are invalid") if words[0] == "wrap": if self.abbrev != "mpi": error("-cc compiler is not a wrapper") self.wrap = args[0] self.parent = args[1] else: error("-cc args are invalid") # Flags class class Flags(object): def __init__(self,list): self.inlist = copy.copy(list) self.flags = [] def help(self): return """ -flags var action N f1 f2 ... var action N f1 f2 ... alter variable settings (flags) in Makefile.auto only happens if new Makefile.auto is created by use of "file" action var = CCFLAGS, LINKFLAGS, LIB, etc any variable in Makefile.auto, must already exist action = add or del N = # of flags to follow f1,f2,etc = flag to add or delete "-" char will be prepended to each flag for example: add 4 g O3 xHost "fp-model fast=2" will add: -g -O3 -xHost -fp-model fast=2 for add: if flag already exists, no change is made for delete: flag of form "-O*", will delete any wildcard match for -O,-O2,-O3,etc: existing -O* will first be removed """ def check(self): if len(self.inlist) < 1: error("-flags args are invalid") narg = len(self.inlist) i = 0 while i < narg: if i+3 > narg: error("-flags args are invalid") var = self.inlist[i] action = self.inlist[i+1] if action != "add" and action != "del": error("-flags args are invalid") nflag = int(self.inlist[i+2]) i += 3 if i+nflag > narg: error("-flags args are invalid") flags = self.inlist[i:i+nflag] self.flags.append([var,action,flags]) i += nflag # Mpi class class Mpi(object): def __init__(self,list): self.inlist = copy.copy(list) self.style = self.dir = "" def help(self): return """ -mpi style dir=path alter MPI settings in Makefile.auto only happens if new Makefile.auto is created by use of "file" action 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(object): def __init__(self,list): self.inlist = copy.copy(list) self.dir = self.incdir = self.libdir = "" def help(self): return """ -fft mode lib=libname dir=homedir idir=incdir ldir=libdir alter FFT settings in Makefile.auto only happens if new Makefile.auto is created by use of "file" action mode is required, all other args are optional first removes all current FFT variable settings mode = none or fftw or fftw3 or ... adds -DFFT_MODE setting lib = name of FFT library to link with (def is libname = mode) adds -llib{libname} 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(object): def __init__(self,list): self.inlist = copy.copy(list) self.on = 1 self.dir = self.incdir = self.libdir = "" def help(self): return """ -jpg flag dir=homedir idir=incdir ldir=libdir alter JPG settings in Makefile.auto only happens if new Makefile.auto is created by use of "file" action 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(object): def __init__(self,list): self.inlist = copy.copy(list) self.on = 1 self.dir = self.incdir = self.libdir = "" def help(self): return """ -png flag dir=homedir idir=incdir ldir=libdir alter PNG settings in Makefile.auto only happens if new Makefile.auto is created by use of "file" action 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(object): # 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+)(.*)" conditional = 0 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 "ifeq" in line: conditional = 1 continue if conditional: if "endif" in line: conditional = 0 continue 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 == "KOKKOS_DEVICES": # print self.var,value if var not in self.var: return if not value: del self.var[var] #print "AGAIN",self.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(line, file=fp) 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("%s%s" % (txt,' '.join(values)), file=fp) # ---------------------------------------------------------------- # 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: # debug #print "Command-line parsing:" #for switch in cmd_switch_order: # print " %s: %s" % (switch,' '.join(cmd_switches[switch])) pass # 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) txt = '%s = classes["%s"] = %s(switches["%s"])' % \ (switchclasses[i],switch,switchclasses[i].capitalize(),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) txt = '%s = classes["%s"] = %s(switches["%s"])' % \ (buildclasses[i],switch,buildclasses[i].capitalize(),switch) exec(txt) elif switch in makeclasses: i = makeclasses.index(switch) txt = '%s = classes["%s"] = %s(switches["%s"])' % \ (makeclasses[i],switch,makeclasses[i].capitalize(),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: txt = "if not %s: %s = %s(None)" % (one,one,one.capitalize()) 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'] = Output(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 copy of executable 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) subprocess.check_output(txt,stderr=subprocess.STDOUT,shell=True) print("Created lmp_%s in %s" % (output.machine,dir.cwd)) # create copy of Makefile.auto if requested, and file or exe action performed # ditto for library Makefile.auto and Makefile.lammps files if zoutput and actions and \ ("file" in actions.alist or "exe" in actions.alist): txt = "cp %s/MAKE/MINE/Makefile.auto %s/MAKE/MINE/Makefile.%s" % \ (dir.src,dir.src,zoutput.machine) subprocess.check_output(txt,stderr=subprocess.STDOUT,shell=True) print("Created Makefile.%s in %s/MAKE/MINE" % (zoutput.machine,dir.src)) if gpubuildflag: txt = "cp %s/gpu/Makefile.auto %s/MAKE/MINE/Makefile_gpu.%s" % \ (dir.lib,dir.src,zoutput.machine) subprocess.check_output(txt,stderr=subprocess.STDOUT,shell=True) print("Created Makefile_gpu.%s in %s/MAKE/MINE" % \ (zoutput.machine,dir.src)) txt = "cp %s/gpu/Makefile.lammps %s/MAKE/MINE/Makefile_gpu_lammps.%s" % \ (dir.lib,dir.src,zoutput.machine) subprocess.check_output(txt,stderr=subprocess.STDOUT,shell=True) print("Created Makefile_gpu_lammps.%s in %s/MAKE/MINE" % \ (zoutput.machine,dir.src)) # write current Make.py command to src/Make.py.last fp = open("%s/Make.py.last" % dir.src,'w') print("# last invoked Make.py command", file=fp) print(switch2str(switches,switch_order), file=fp) fp.close() # if not redoflag, done if not redoflag: break