forked from lijiext/lammps
more Install.py refactoring
This commit is contained in:
Axel Kohlmeyer
parent
4168855ba3
commit
be721fe75a
|
|
@ -5,6 +5,8 @@
|
|||
|
||||
from __future__ import print_function
|
||||
import sys,os,re,subprocess,shutil
|
||||
sys.path.append('..')
|
||||
from install_helpers import error,fullpath,which,geturl
|
||||
|
||||
# help message
|
||||
|
||||
|
|
@ -51,64 +53,13 @@ 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()
|
||||
if nargs == 0: error(help=help)
|
||||
|
||||
thisdir = os.environ['PWD']
|
||||
thisdir = fullpath('.')
|
||||
version = "kim-api-v1.9.5"
|
||||
|
||||
buildflag = False
|
||||
|
|
@ -120,7 +71,7 @@ pathflag = False
|
|||
iarg = 0
|
||||
while iarg < len(args):
|
||||
if args[iarg] == "-v":
|
||||
if iarg+2 > len(args): error()
|
||||
if iarg+2 > len(args): error(help=help)
|
||||
version = args[iarg+1]
|
||||
iarg += 2
|
||||
elif args[iarg] == "-b":
|
||||
|
|
@ -130,14 +81,14 @@ while iarg < len(args):
|
|||
buildflag = False
|
||||
iarg += 1
|
||||
elif args[iarg] == "-p":
|
||||
if iarg+2 > len(args): error()
|
||||
if iarg+2 > len(args): error(help=help)
|
||||
kimdir = fullpath(args[iarg+1])
|
||||
pathflag = True
|
||||
buildflag = False
|
||||
iarg += 2
|
||||
elif args[iarg] == "-a":
|
||||
addflag = True
|
||||
if iarg+2 > len(args): error()
|
||||
if iarg+2 > len(args): error(help=help)
|
||||
addmodelname = args[iarg+1]
|
||||
if addmodelname == "everything":
|
||||
buildflag = True
|
||||
|
|
@ -147,9 +98,8 @@ while iarg < len(args):
|
|||
elif args[iarg] == "-vv":
|
||||
verboseflag = True
|
||||
iarg += 1
|
||||
else: error()
|
||||
else: error(help=help)
|
||||
|
||||
thisdir = os.path.abspath(thisdir)
|
||||
url = "https://s3.openkim.org/kim-api/%s.txz" % version
|
||||
|
||||
# set KIM API directory
|
||||
|
|
@ -157,7 +107,7 @@ url = "https://s3.openkim.org/kim-api/%s.txz" % version
|
|||
if pathflag:
|
||||
if not os.path.isdir(kimdir):
|
||||
print("\nkim-api is not installed at %s" % kimdir)
|
||||
error()
|
||||
error(help=help)
|
||||
|
||||
# configure LAMMPS to use existing kim-api installation
|
||||
with open("%s/Makefile.KIM_DIR" % thisdir, 'w') as mkfile:
|
||||
|
|
@ -247,7 +197,7 @@ if addflag:
|
|||
|
||||
if not os.path.isdir(kimdir):
|
||||
print("\nkim-api is not installed")
|
||||
error()
|
||||
error(help=help)
|
||||
|
||||
# download single model
|
||||
cmd = '%s/bin/kim-api-v1-collections-management install system %s' % (kimdir.decode("UTF-8"), addmodelname)
|
||||
|
|
|
|||
|
|
@ -5,6 +5,8 @@
|
|||
|
||||
from __future__ import print_function
|
||||
import sys,os,re,subprocess,hashlib,shutil
|
||||
sys.path.append('..')
|
||||
from install_helpers import error,get_cpus,fullpath,which,geturl,checkmd5sum
|
||||
|
||||
# help message
|
||||
|
||||
|
|
@ -42,74 +44,11 @@ checksums = { \
|
|||
'2.5b' : 'e341bdef469be1da058b8a0b97a3db22', \
|
||||
}
|
||||
|
||||
# print error message or help
|
||||
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
|
||||
|
||||
def checkmd5sum(md5sum,fname):
|
||||
with open(fname,'rb') as fh:
|
||||
m = hashlib.md5()
|
||||
while True:
|
||||
data = fh.read(81920)
|
||||
if not data:
|
||||
break
|
||||
m.update(data)
|
||||
fh.close()
|
||||
return m.hexdigest() == md5sum
|
||||
|
||||
# parse args
|
||||
|
||||
args = sys.argv[1:]
|
||||
nargs = len(args)
|
||||
if nargs == 0: error()
|
||||
if nargs == 0: error(help=help)
|
||||
|
||||
homepath = "."
|
||||
|
||||
|
|
@ -121,22 +60,22 @@ linkflag = True
|
|||
iarg = 0
|
||||
while iarg < nargs:
|
||||
if args[iarg] == "-v":
|
||||
if iarg+2 > nargs: error()
|
||||
if iarg+2 > nargs: error(help=help)
|
||||
version = args[iarg+1]
|
||||
iarg += 2
|
||||
elif args[iarg] == "-p":
|
||||
if iarg+2 > nargs: error()
|
||||
if iarg+2 > nargs: error(help=help)
|
||||
plumedpath = fullpath(args[iarg+1])
|
||||
pathflag = True
|
||||
iarg += 2
|
||||
elif args[iarg] == "-m":
|
||||
if iarg+2 > nargs: error()
|
||||
if iarg+2 > nargs: error(help=help)
|
||||
mode = args[iarg+1]
|
||||
iarg += 2
|
||||
elif args[iarg] == "-b":
|
||||
buildflag = True
|
||||
iarg += 1
|
||||
else: error()
|
||||
else: error(help=help)
|
||||
|
||||
homepath = fullpath(homepath)
|
||||
homedir = "%s/plumed2" % (homepath)
|
||||
|
|
@ -178,14 +117,14 @@ if buildflag:
|
|||
|
||||
# build plumed
|
||||
print("Building plumed ...")
|
||||
try:
|
||||
import multiprocessing
|
||||
n_cpus = multiprocessing.cpu_count()
|
||||
except:
|
||||
n_cpus = 1
|
||||
n_cpus = get_cpus()
|
||||
cmd = 'cd %s/plumed-%s; ./configure --prefix=%s --enable-static-patch ; make -j%d ; make install' % (homepath,version,homedir,n_cpus)
|
||||
txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
|
||||
print(txt.decode('UTF-8'))
|
||||
try:
|
||||
txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
|
||||
print(txt.decode('UTF-8'))
|
||||
except subprocess.CalledProcessError as e:
|
||||
print("Make failed with:\n %s" % e.output.decode('UTF-8'))
|
||||
sys.exit(1)
|
||||
|
||||
# create 2 links in lib/plumed to plumed2 installation dir
|
||||
|
||||
|
|
|
|||
|
|
@ -5,6 +5,8 @@
|
|||
|
||||
from __future__ import print_function
|
||||
import sys,os,re,subprocess,shutil
|
||||
sys.path.append('..')
|
||||
from install_helpers import error,fullpath,which,geturl
|
||||
|
||||
# help message
|
||||
|
||||
|
|
@ -33,60 +35,6 @@ version = "scafacos-1.0.1"
|
|||
url = "https://github.com/scafacos/scafacos/releases/download/v1.0.1/scafacos-1.0.1.tar.gz"
|
||||
#url = "https://gigamove.rz.rwth-aachen.de/d/id/CTzyApN76MXMJ6/dd/100" % version
|
||||
|
||||
# print error message or help
|
||||
|
||||
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)
|
||||
print("Wget command: %s" % cmd)
|
||||
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:]
|
||||
|
|
@ -101,18 +49,18 @@ linkflag = True
|
|||
iarg = 0
|
||||
while iarg < nargs:
|
||||
if args[iarg] == "-v":
|
||||
if iarg+2 > nargs: error()
|
||||
if iarg+2 > nargs: error(help=help)
|
||||
version = args[iarg+1]
|
||||
iarg += 2
|
||||
elif args[iarg] == "-p":
|
||||
if iarg+2 > nargs: error()
|
||||
if iarg+2 > nargs: error(help=help)
|
||||
scafacospath = fullpath(args[iarg+1])
|
||||
pathflag = True
|
||||
iarg += 2
|
||||
elif args[iarg] == "-b":
|
||||
buildflag = True
|
||||
iarg += 1
|
||||
else: error()
|
||||
else: error(help=help)
|
||||
|
||||
homepath = fullpath(homepath)
|
||||
homedir = "%s/%s" % (homepath,version)
|
||||
|
|
@ -145,9 +93,14 @@ if buildflag:
|
|||
|
||||
if buildflag:
|
||||
print("Building Scafacos ...")
|
||||
cmd = 'cd "%s"; ./configure --prefix="`pwd`/build" --disable-doc --enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m --with-internal-fftw --with-internal-pfft --with-internal-pnfft CC=mpicc FC=mpif90 CXX=mpicxx F77= > log.txt; make -j; make install' % homedir
|
||||
txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
|
||||
print(txt.decode('UTF-8'))
|
||||
n_cpu = get_gpus()
|
||||
cmd = 'cd "%s"; ./configure --prefix="%s/build" --disable-doc --enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m --with-internal-fftw --with-internal-pfft --with-internal-pnfft CC=mpicc FC=mpif90 CXX=mpicxx F77=; make -j%d; make install' % (homedir,homedir,n_cpu)
|
||||
try:
|
||||
txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
|
||||
print(txt.decode('UTF-8'))
|
||||
except subprocess.CalledProcessError as e:
|
||||
print("Make failed with:\n %s" % e.output.decode('UTF-8'))
|
||||
sys.exit(1)
|
||||
|
||||
# create 2 links in lib/scafacos to Scafacos include/lib dirs
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue