forked from lijiext/lammps
258 lines
8.3 KiB
Python
258 lines
8.3 KiB
Python
#!/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-v1.9.2 (current as of Oct 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-v1.9.2"
|
|
|
|
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.txz" % 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.txz" % (thisdir,version))
|
|
print("Unpacking kim-api tarball ...")
|
|
cmd = 'cd "%s"; rm -rf "%s"; tar -xJvf %s.txz' % (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("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"))
|
|
|
|
# remove source files
|
|
|
|
print("Building and installing example Models")
|
|
cmd = 'cd "%s/%s/examples"; make model-drivers-all-system' % (thisdir,version)
|
|
txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
|
|
if verboseflag: print (txt.decode("UTF-8"))
|
|
cmd = 'cd "%s/%s/examples"; make models-all-system' % (thisdir,version)
|
|
txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
|
|
if verboseflag: print (txt.decode("UTF-8"))
|
|
|
|
print("Removing kim-api source and build files ...")
|
|
cmd = 'cd "%s"; rm -rf %s; rm -rf %s.txz' % (thisdir,version,version)
|
|
subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
|
|
|
|
# add all OpenKIM models, if desired
|
|
if everythingflag:
|
|
print("Adding all OpenKIM models, this will take a while ...")
|
|
cmd = '%s/bin/kim-api-v1-collections-management install system OpenKIM' % (kimdir)
|
|
txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
|
|
if verboseflag: print(txt.decode("UTF-8"))
|
|
|
|
# add single OpenKIM model
|
|
if addflag:
|
|
|
|
if not os.path.isdir(kimdir):
|
|
print("\nkim-api is not installed")
|
|
error()
|
|
|
|
# download single model
|
|
cmd = '%s/bin/kim-api-v1-collections-management install system %s' % (kimdir, addmodelname)
|
|
txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
|
|
if verboseflag: print (txt.decode("UTF-8"))
|