more Install.py refactoring (be721fe7) · Commits · 郑智淋 / lammps

lib/kim/Install.py

+10 −60

Changes for lib/kim/Install.py: 10 added lines, 60 removed lines.
Original line number	Diff line number	Diff line
		@@ -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)

lib/plumed/Install.py

+12 −73

Changes for lib/plumed/Install.py: 12 added lines, 73 removed lines.
Original line number	Diff line number	Diff line
		@@ -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)
		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

lib/scafacos/Install.py

+11 −58

Changes for lib/scafacos/Install.py: 11 added lines, 58 removed lines.
Original line number	Diff line number	Diff line
		@@ -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
		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

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