133 lines
4.7 KiB
Python
133 lines
4.7 KiB
Python
#!/usr/bin/env python
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# Install.py tool to download, unpack, build, and link to the plumed2 library
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# used to automate the steps described in the README file in this dir
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from __future__ import print_function
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import sys,os,re,subprocess,hashlib,shutil
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sys.path.append('..')
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from install_helpers import get_cpus,fullpath,geturl,checkmd5sum
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from argparse import ArgumentParser
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parser = ArgumentParser(prog='Install.py',
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description="LAMMPS library build wrapper script")
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# settings
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version = "2.4.4"
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mode = "static"
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# help message
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help = """
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Syntax from src dir: make lib-plumed args="-b"
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or: make lib-plumed args="-b -v 2.4.3"
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or: make lib-plumed args="-p /usr/local/plumed2 -m shared"
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Syntax from lib dir: python Install.py -b -v 2.4.3
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or: python Install.py -b
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or: python Install.py -p /usr/local/plumed2 -m shared
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Example:
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make lib-plumed args="-b" # download/build in lib/plumed/plumed2
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make lib-plumed args="-p $HOME/plumed2 -m shared" # use existing Plumed2 installation in $HOME/plumed2
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"""
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# known checksums for different PLUMED versions. used to validate the download.
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checksums = { \
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'2.4.2' : '88188743a6e03ef076e5377d03ebb0e7', \
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'2.4.3' : 'b1be7c48971627febc11c61b70767fc5', \
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'2.4.4' : '71ed465bdc7c2059e282dbda8d564e71', \
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'2.5.0' : '6224cd089493661e19ceacccd35cf911', \
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}
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# parse and process arguments
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pgroup = parser.add_mutually_exclusive_group()
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pgroup.add_argument("-b", "--build", action="store_true",
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help="download and build the plumed2 library")
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pgroup.add_argument("-p", "--path",
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help="specify folder of existing plumed2 installation")
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parser.add_argument("-v", "--version", default=version, choices=checksums.keys(),
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help="set version of plumed to download and build (default: %s)" % version)
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parser.add_argument("-m", "--mode", default=mode, choices=['static', 'shared', 'runtime'],
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help="set plumed linkage mode: static (default), shared, or runtime")
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args = parser.parse_args()
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# print help message and exit, if neither build nor path options are given
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if args.build == False and not args.path:
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parser.print_help()
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sys.exit(help)
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buildflag = args.build
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pathflag = args.path != None
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plumedpath= args.path
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homepath = fullpath('.')
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homedir = "%s/plumed2" % (homepath)
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if pathflag:
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if not os.path.isdir(plumedpath):
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sys.exit("Plumed2 path %s does not exist" % plumedpath)
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homedir = fullpath(plumedpath)
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# download and unpack plumed2 tarball
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if buildflag:
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url = "https://github.com/plumed/plumed2/releases/download/v%s/plumed-src-%s.tgz" % (version,version)
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filename = "plumed-src-%s.tar.gz" %version
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print("Downloading plumed ...")
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geturl(url,filename)
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# verify downloaded archive integrity via md5 checksum, if known.
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if version in checksums:
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if not checkmd5sum(checksums[version],filename):
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sys.exit("Checksum for plumed2 library does not match")
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print("Unpacking plumed2 source tarball ...")
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if os.path.exists("%s/plumed-%s" % (homepath,version)):
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shutil.rmtree("%s/plumed-%s" % (homepath,version))
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if os.path.exists(homedir):
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shutil.rmtree(homedir)
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cmd = 'cd "%s"; tar -xzvf %s' % (homepath,filename)
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subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
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os.remove(os.path.join(homepath,filename))
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# build plumed
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print("Building plumed ...")
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n_cpus = get_cpus()
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cmd = 'cd %s/plumed-%s; ./configure --prefix=%s --enable-modules=all --enable-static-patch ; make -j%d ; make install' % (homepath,version,homedir,n_cpus)
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try:
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txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
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print(txt.decode('UTF-8'))
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except subprocess.CalledProcessError as e:
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print("Make failed with:\n %s" % e.output.decode('UTF-8'))
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sys.exit(1)
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# create 2 links in lib/plumed to plumed2 installation dir
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print("Creating links to plumed2 include and lib files")
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if os.path.isfile("includelink") or os.path.islink("includelink"):
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os.remove("includelink")
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if os.path.isfile("liblink") or os.path.islink("liblink"):
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os.remove("liblink")
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os.symlink(os.path.join(homedir,'include'),'includelink')
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libpath=os.path.join(homedir,'lib64')
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if no os.path.exists(libpath): libpath=os.path.join(homedir,'lib')
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os.symlink(libpath,'liblink')
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if os.path.isfile("Makefile.lammps.%s" % mode):
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print("Creating Makefile.lammps")
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plumedinc = os.path.join('liblink','plumed','src','lib','Plumed.inc.' + mode)
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lines1 = open(plumedinc,'r').readlines()
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lines2 = open("Makefile.lammps.%s" % mode,'r').readlines()
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fp = open("Makefile.lammps",'w')
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fp.write(os.path.join("PLUMED_LIBDIR=",homedir,"lib\n"))
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for line in lines1:
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fp.write(line)
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for line in lines2:
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fp.write(line)
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fp.close()
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