#!/usr/bin/env python # install.py tool to download, compile, and setup the kim-api library # used to automate the steps described in the README file in this dir from __future__ import print_function import sys,os,re,subprocess # help message help = """ Syntax from src dir: make lib-kim args="-b -v version -a kim-name" or: make lib-kim args="-b -a everything" or: make lib-kim args="-n -a kim-name" or: make lib-kim args="-p /usr/local/open-kim -a kim-name" Syntax from lib dir: python Install.py -b -v version -a kim-name or: python Install.py -b -a everything or: python Install.py -n -a kim-name or: python Install.py -p /usr/local/open-kim -a kim-name specify one or more options, order does not matter -v = version of KIM API library to use default = kim-api-v1.8.2 (current as of June 2017) -b = download and build base KIM API library with example Models this will delete any previous installation in the current folder -n = do NOT download and build base KIM API library. Use an existing installation -p = specify location of KIM API installation (implies -n) -a = add single KIM model or model driver with kim-name to existing KIM API lib (see example below). If kim-name = everything, then rebuild KIM API library with *all* available OpenKIM Models (make take a long time). -vv = be more verbose about what is happening while the script runs Examples: make lib-kim args="-b" # install KIM API lib with only example models make lib-kim args="-a Glue_Ercolessi_Adams_Al__MO_324507536345_001" # Ditto plus one model make lib-kim args="-b -a everything" # install KIM API lib with all models make lib-kim args="-n -a EAM_Dynamo_Ackland_W__MO_141627196590_002" # only add one model or model driver See the list of KIM model drivers here: https://openkim.org/kim-items/model-drivers/alphabetical See the list of all KIM models here: https://openkim.org/kim-items/models/by-model-drivers See the list of example KIM models included by default here: https://openkim.org/kim-api in the "What is in the KIM API source package?" section """ def error(str=None): if not str: print(help) else: print("ERROR",str) sys.exit() # expand to full path name # process leading '~' or relative path def fullpath(path): return os.path.abspath(os.path.expanduser(path)) def which(program): def is_exe(fpath): return os.path.isfile(fpath) and os.access(fpath, os.X_OK) fpath, fname = os.path.split(program) if fpath: if is_exe(program): return program else: for path in os.environ["PATH"].split(os.pathsep): path = path.strip('"') exe_file = os.path.join(path, program) if is_exe(exe_file): return exe_file return None def geturl(url,fname): success = False if which('curl') != None: cmd = 'curl -L -o "%s" %s' % (fname,url) try: subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) success = True except subprocess.CalledProcessError as e: print("Calling curl failed with: %s" % e.output.decode('UTF-8')) if not success and which('wget') != None: cmd = 'wget -O "%s" %s' % (fname,url) try: subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) success = True except subprocess.CalledProcessError as e: print("Calling wget failed with: %s" % e.output.decode('UTF-8')) if not success: error("Failed to download source code with 'curl' or 'wget'") return # parse args args = sys.argv[1:] nargs = len(args) if nargs == 0: error() thisdir = os.environ['PWD'] version = "kim-api-v1.8.2" buildflag = False everythingflag = False addflag = False verboseflag = False pathflag = False iarg = 0 while iarg < len(args): if args[iarg] == "-v": if iarg+2 > len(args): error() version = args[iarg+1] iarg += 2 elif args[iarg] == "-b": buildflag = True iarg += 1 elif args[iarg] == "-n": buildflag = False iarg += 1 elif args[iarg] == "-p": if iarg+2 > len(args): error() kimdir = fullpath(args[iarg+1]) pathflag = True buildflag = False iarg += 2 elif args[iarg] == "-a": addflag = True if iarg+2 > len(args): error() addmodelname = args[iarg+1] if addmodelname == "everything": buildflag = True everythingflag = True addflag = False iarg += 2 elif args[iarg] == "-vv": verboseflag = True iarg += 1 else: error() thisdir = os.path.abspath(thisdir) url = "https://s3.openkim.org/kim-api/%s.tgz" % version # set KIM API directory if pathflag: if not os.path.isdir(kimdir): print("\nkim-api is not installed at %s" % kimdir) error() # configure LAMMPS to use existing kim-api installation with open("%s/Makefile.KIM_DIR" % thisdir, 'w') as mkfile: mkfile.write("KIM_INSTALL_DIR=%s\n\n" % kimdir) mkfile.write(".DUMMY: print_dir\n\n") mkfile.write("print_dir:\n") mkfile.write(" @printf $(KIM_INSTALL_DIR)\n") with open("%s/Makefile.KIM_Config" % thisdir, 'w') as cfgfile: cfgfile.write("include %s/lib/kim-api/Makefile.KIM_Config" % kimdir) print("Created %s/Makefile.KIM_DIR\n using %s" % (thisdir,kimdir)) else: kimdir = os.path.join(os.path.abspath(thisdir), "installed-" + version) # download KIM tarball, unpack, build KIM if buildflag: # check to see if an installed kim-api already exists and wipe it out. if os.path.isdir(kimdir): print("kim-api is already installed at %s.\nRemoving it for re-install" % kimdir) cmd = 'rm -rf "%s"' % kimdir subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) # configure LAMMPS to use kim-api to be installed with open("%s/Makefile.KIM_DIR" % thisdir, 'w') as mkfile: mkfile.write("KIM_INSTALL_DIR=%s\n\n" % kimdir) mkfile.write(".DUMMY: print_dir\n\n") mkfile.write("print_dir:\n") mkfile.write(" @printf $(KIM_INSTALL_DIR)\n") with open("%s/Makefile.KIM_Config" % thisdir, 'w') as cfgfile: cfgfile.write("include %s/lib/kim-api/Makefile.KIM_Config" % kimdir) print("Created %s/Makefile.KIM_DIR\n using %s" % (thisdir,kimdir)) # download entire kim-api tarball print("Downloading kim-api tarball ...") geturl(url,"%s/%s.tgz" % (thisdir,version)) print("Unpacking kim-api tarball ...") cmd = 'cd "%s"; rm -rf "%s"; tar -xzvf %s.tgz' % (thisdir,version,version) subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) # configure kim-api print("Configuring kim-api ...") cmd = 'cd "%s/%s"; ./configure --prefix="%s"' % (thisdir,version,kimdir) subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) # build kim-api print("Configuring example Models") cmd = 'cd "%s/%s"; make add-examples' % (thisdir,version) txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) if verboseflag: print (txt.decode("UTF-8")) if everythingflag: print("Configuring all OpenKIM models, this will take a while ...") cmd = 'cd "%s/%s"; make add-OpenKIM' % (thisdir,version) txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) if verboseflag: print(txt.decode("UTF-8")) print("Building kim-api ...") cmd = 'cd "%s/%s"; make' % (thisdir,version) txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) if verboseflag: print(txt.decode("UTF-8")) # install kim-api print("Installing kim-api ...") cmd = 'cd "%s/%s"; make install' % (thisdir,version) txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) if verboseflag: print(txt.decode("UTF-8")) cmd = 'cd "%s/%s"; make install-set-default-to-v1' %(thisdir,version) txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) if verboseflag: print(txt.decode("UTF-8")) # remove source files print("Removing kim-api source and build files ...") cmd = 'cd "%s"; rm -rf %s; rm -rf %s.tgz' % (thisdir,version,version) subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) # add a single model (and possibly its driver) to existing KIM installation if addflag: if not os.path.isdir(kimdir): print("\nkim-api is not installed") error() # download single model print("Downloading tarball for %s..." % addmodelname) url = "https://openkim.org/download/%s.tgz" % addmodelname geturl(url,"%s/%s.tgz" % (thisdir,addmodelname)) print("Unpacking item tarball ...") cmd = 'cd "%s"; tar -xzvf %s.tgz' % (thisdir,addmodelname) subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) print("Building item ...") cmd = 'cd "%s/%s"; make; make install' %(thisdir,addmodelname) try: txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) except subprocess.CalledProcessError as e: # Error: but first, check to see if it needs a driver firstRunOutput = e.output.decode("UTF-8") cmd = 'cd "%s/%s"; make kim-item-type' % (thisdir,addmodelname) txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) txt = txt.decode("UTF-8") if txt == "ParameterizedModel": # Get and install driver cmd = 'cd "%s/%s"; make model-driver-name' % (thisdir,addmodelname) txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) adddrivername = txt.decode("UTF-8").strip() print("First installing model driver: %s..." % adddrivername) cmd = 'cd "%s"; python Install.py -n -a %s' % (thisdir,adddrivername) try: txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) except subprocess.CalledProcessError as e: print(e.output) sys.exit() if verboseflag: print(txt.decode("UTF-8")) # now install the model that needed the driver print("Now installing model : %s" % addmodelname) cmd = 'cd "%s"; python Install.py -n -a %s' % (thisdir,addmodelname) try: txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) except subprocess.CalledProcessError as e: print(e.output) sys.exit() print(txt.decode("UTF-8")) sys.exit() else: print(firstRunOutput) print("Error, unable to build and install OpenKIM item: %s" \ % addmodelname) sys.exit() # success the first time if verboseflag: print(txt.decode("UTF-8")) print("Removing kim item source and build files ...") cmd = 'cd "%s"; rm -rf %s; rm -rf %s.tgz' %(thisdir,addmodelname,addmodelname) subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)