version = args.version
if pathflag:
eigenpath = args.path
if not os.path.isdir(eigenpath):
sys.exit("Eigen path %s does not exist" % eigenpath)
eigenpath = fullpath(eigenpath)
# download and unpack Eigen tarball
# use glob to find name of dir it unpacks to
if buildflag:
print("Downloading Eigen ...")
eigentar = os.path.join(homepath, tarball)
url = "https://download.lammps.org/thirdparty/eigen-%s.tar.gz" % version
geturl(url, eigentar)
# verify downloaded archive integrity via md5 checksum, if known.
if version in checksums:
print("checking version %s\n" % version)
if not checkmd5sum(checksums[version], eigentar):
sys.exit("Checksum for Eigen library does not match")
print("Cleaning up old folders ...")
edir = glob.glob(os.path.join(homepath, "eigen-*"))
edir.append(eigenpath)
for one in edir:
if os.path.isdir(one):
shutil.rmtree(one)
print("Unpacking Eigen tarball ...")
if (pathflag):
if not os.path.isdir(voropath): error("Voro++ path does not exist")
homedir = voropath
if (buildflag and pathflag):
error("Cannot use -b and -p flag at the same time")
if (not buildflag and not pathflag):
error("Have to use either -b or -p flag")
# download and unpack Voro++ tarball
if buildflag:
print("Downloading Voro++ ...")
geturl(url, "%s/%s.tar.gz" % (homepath, version))
print("Unpacking Voro++ tarball ...")
if os.path.exists("%s/%s" % (homepath, version)):
shutil.rmtree("%s/%s" % (homepath, version))
cmd = 'cd "%s"; tar -xzvf %s.tar.gz' % (homepath, version)
subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
os.remove("%s/%s.tar.gz" % (homepath, version))
if os.path.basename(homedir) != version:
if os.path.exists(homedir):
shutil.rmtree(homedir)
os.rename("%s/%s" % (homepath, version), homedir)
# build Voro++
if buildflag:
tardir = "MSCG-release-%s" % mscgver
homepath = fullpath('.')
homedir = os.path.join(homepath, tardir)
if pathflag:
if not os.path.isdir(mscgpath):
sys.exit("MS-CG path %s does not exist" % mscgpath)
homedir = fullpath(mscgpath)
# download and unpack MS-CG tarfile
if buildflag:
print("Downloading MS-CG ...")
tarname = os.path.join(homepath, tarname)
geturl(url, tarname)
print("Unpacking MS-CG tarfile ...")
if os.path.exists(os.path.join(homepath, tardir)):
shutil.rmtree(os.path.join(homepath, tardir))
if tarfile.is_tarfile(tarname):
tgz = tarfile.open(tarname)
tgz.extractall(path=homepath)
os.remove(tarname)
else:
sys.exit("File %s is not a supported archive", tarname)
if os.path.basename(homedir) != tardir:
if os.path.exists(homedir):
"kim-api is already installed at %s.\nRemoving it for re-install" %
kimdir)
shutil.rmtree(kimdir)
# configure LAMMPS to use kim-api to be installed
with open("%s/kim-prefix.txt" % thisdir, 'w') as pffile:
pffile.write("%s" % kimdir)
print("Created %s/kim-prefix.txt\n using %s" % (thisdir, kimdir))
# download entire kim-api tarball
print("Downloading kim-api tarball ...")
filename = "kim-api-%s.txz" % version
geturl(url, "%s/%s" % (thisdir, filename))
# verify downloaded archive integrity via md5 checksum, if known.
if version in checksums:
if not checkmd5sum(checksums[version], filename):
sys.exit("Checksum for KIM-API library does not match")
print("Unpacking kim-api tarball ...")
cmd = 'cd "%s"; rm -rf "kim-api-%s"; tar -xJvf %s' % (thisdir, version,
filename)
subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
# configure kim-api
print("Configuring kim-api ...")
cmd = 'cd "%s/kim-api-%s" && mkdir build && cd build && cmake .. -DCMAKE_INSTALL_PREFIX="%s" -DCMAKE_BUILD_TYPE=Release' % (
homepath = fullpath('.')
homedir = "%s/plumed2" % (homepath)
if pathflag:
if not os.path.isdir(plumedpath):
sys.exit("Plumed2 path %s does not exist" % plumedpath)
homedir = fullpath(plumedpath)
# download and unpack plumed2 tarball
if buildflag:
url = "https://github.com/plumed/plumed2/releases/download/v%s/plumed-src-%s.tgz" % (
version, version)
filename = "plumed-src-%s.tar.gz" % version
print("Downloading plumed ...")
geturl(url, filename)
# verify downloaded archive integrity via md5 checksum, if known.
if version in checksums:
if not checkmd5sum(checksums[version], filename):
sys.exit("Checksum for plumed2 library does not match")
print("Unpacking plumed2 source tarball ...")
if os.path.exists("%s/plumed-%s" % (homepath, version)):
shutil.rmtree("%s/plumed-%s" % (homepath, version))
if os.path.exists(homedir):
shutil.rmtree(homedir)
cmd = 'cd "%s"; tar -xzvf %s' % (homepath, filename)
subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
os.remove(os.path.join(homepath, filename))
version = args.version
if pathflag:
eigenpath = args.path
if not os.path.isdir(eigenpath):
sys.exit("Eigen path %s does not exist" % eigenpath)
eigenpath = fullpath(eigenpath)
# download and unpack Eigen tarball
# use glob to find name of dir it unpacks to
if buildflag:
print("Downloading Eigen ...")
eigentar = os.path.join(homepath, tarball)
url = "http://bitbucket.org/eigen/eigen/get/%s.tar.gz" % version
geturl(url, eigentar)
# verify downloaded archive integrity via md5 checksum, if known.
if version in checksums:
print("checking version %s\n" % version)
if not checkmd5sum(checksums[version], eigentar):
sys.exit("Checksum for Eigen library does not match")
print("Cleaning up old folders ...")
edir = glob.glob(os.path.join(homepath, "eigen-eigen-*"))
edir.append(eigenpath)
for one in edir:
if os.path.isdir(one):
shutil.rmtree(one)
print(
"kim-api is already installed at %s.\nRemoving it for re-install" %
kimdir)
shutil.rmtree(kimdir)
# configure LAMMPS to use kim-api to be installed
with open("%s/kim-prefix.txt" % thisdir, 'w') as pffile:
pffile.write("%s" % kimdir)
print("Created %s/kim-prefix.txt\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" && mkdir build && cd build && cmake .. -DCMAKE_INSTALL_PREFIX="%s" -DCMAKE_BUILD_TYPE=Release' % (
thisdir, version, kimdir)
txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
if verboseflag: print(txt.decode("UTF-8"))
# build kim-api
print("Building kim-api ...")
archive_extension = "tar.gz"
url = "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/%s.%s" % (
version, archive_extension)
unarchived_folder_name = "lammps-user-pace-%s" % (version)
# download PACE tarball, unpack, build PACE
if buildflag:
# download entire tarball
print("Downloading pace tarball ...")
archive_filename = "%s.%s" % (version, archive_extension)
download_filename = "%s/%s" % (thisdir, archive_filename)
print("Downloading from ", url, " to ", download_filename, end=" ")
geturl(url, download_filename)
print(" done")
# verify downloaded archive integrity via md5 checksum, if known.
if version in checksums:
if not checkmd5sum(checksums[version], archive_filename):
sys.exit("Checksum for pace library does not match")
print("Unpacking pace tarball ...")
src_folder = thisdir + "/src"
cmd = 'cd "%s"; rm -rf "%s"; tar -xvf %s; mv %s %s' % (
thisdir, src_folder, archive_filename, unarchived_folder_name,
src_folder)
subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
# build
if (pathflag):
if not os.path.isdir(eigenpath): error("Eigen path does not exist")
if (buildflag and pathflag):
error("Cannot use -b and -p flag at the same time")
if (not buildflag and not pathflag):
error("Have to use either -b or -p flag")
# download and unpack Eigen tarball
# use glob to find name of dir it unpacks to
if buildflag:
print("Downloading Eigen ...")
url = "http://bitbucket.org/eigen/eigen/get/%s.tar.gz" % version
geturl(url, "%s/%s" % (homepath, tarball))
print("Unpacking Eigen tarball ...")
edir = glob.glob("%s/eigen-eigen-*" % homepath)
for one in edir:
if os.path.isdir(one):
shutil.rmtree(one)
cmd = 'cd "%s"; tar -xzvf %s' % (homepath, tarball)
subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
edir = glob.glob("%s/eigen-eigen-*" % homepath)
os.rename(edir[0], "%s/%s" % (homepath, homedir))
os.remove(tarball)
# create link in lib/smd to Eigen src dir
if linkflag:
if (pathflag):
if not os.path.isdir(mscgpath): error("MS-CG path does not exist")
homedir = mscgpath
if (buildflag and pathflag):
error("Cannot use -b and -p flag at the same time")
if (not buildflag and not pathflag):
error("Have to use either -b or -p flag")
# download and unpack MS-CG tarfile
if buildflag:
print("Downloading MS-CG ...")
geturl(url,"%s/%s" % (homepath,tarfile))
print("Unpacking MS-CG tarfile ...")
if os.path.exists("%s/%s" % (homepath,tardir)):
shutil.rmtree("%s/%s" % (homepath,tardir))
cmd = 'cd "%s"; tar -xzvf %s' % (homepath,tarfile)
subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
os.remove("%s/%s" % (homepath,tarfile))
if os.path.basename(homedir) != tardir:
if os.path.exists(homedir):
shutil.rmtree(homedir)
os.rename("%s/%s" % (homepath,tardir),homedir)
# build MS-CG
if buildflag:
if (pathflag):
if not os.path.isdir(eigenpath): error("Eigen path does not exist")
if (buildflag and pathflag):
error("Cannot use -b and -p flag at the same time")
if (not buildflag and not pathflag):
error("Have to use either -b or -p flag")
# download and unpack Eigen tarball
# use glob to find name of dir it unpacks to
if buildflag:
print("Downloading Eigen ...")
url = "http://bitbucket.org/eigen/eigen/get/%s.tar.gz" % version
geturl(url,"%s/%s" % (homepath,tarball))
print("Unpacking Eigen tarball ...")
edir = glob.glob("%s/eigen-eigen-*" % homepath)
for one in edir:
if os.path.isdir(one):
shutil.rmtree(one)
cmd = 'cd "%s"; tar -xzvf %s' % (homepath,tarball)
subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
edir = glob.glob("%s/eigen-eigen-*" % homepath)
os.rename(edir[0],"%s/%s" % (homepath,homedir))
os.remove(tarball)
# create link in lib/smd to Eigen src dir
if linkflag:
if (pathflag):
if not os.path.isdir(mscgpath): error("MS-CG path does not exist")
homedir = mscgpath
if (buildflag and pathflag):
error("Cannot use -b and -p flag at the same time")
if (not buildflag and not pathflag):
error("Have to use either -b or -p flag")
# download and unpack MS-CG tarfile
if buildflag:
print("Downloading MS-CG ...")
geturl(url, "%s/%s" % (homepath, tarfile))
print("Unpacking MS-CG tarfile ...")
if os.path.exists("%s/%s" % (homepath, tardir)):
shutil.rmtree("%s/%s" % (homepath, tardir))
cmd = 'cd "%s"; tar -xzvf %s' % (homepath, tarfile)
subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
os.remove("%s/%s" % (homepath, tarfile))
if os.path.basename(homedir) != tardir:
if os.path.exists(homedir):
shutil.rmtree(homedir)
os.rename("%s/%s" % (homepath, tardir), homedir)
# build MS-CG
if buildflag:
homepath = fullpath(homepath)
homedir = "%s/%s" % (homepath,version)
if (pathflag):
if not os.path.isdir(scafacospath): error("Scafacos path does not exist")
homedir =scafacospath
if (buildflag and pathflag):
error("Cannot use -b and -p flag at the same time")
# download and unpack Scafacos tarball
if buildflag:
print("Downloading Scafacos ...")
geturl(url,"%s/%s.tar.gz" % (homepath,version))
print("Unpacking Scafacos tarball ...")
if os.path.exists("%s/%s" % (homepath,version)):
shutil.rmtree("%s/%s" % (homepath,version))
cmd = 'cd "%s"; tar -xzvf %s.tar.gz' % (homepath,version)
subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
os.remove("%s/%s.tar.gz" % (homepath,version))
if os.path.basename(homedir) != version:
if os.path.exists(homedir):
shutil.rmtree(homedir)
os.rename("%s/%s" % (homepath,version),homedir)
# build Scafacos
if buildflag:
if not os.path.isdir(lattedir):
sys.exit("LATTE path %s does not exist" % lattedir)
lattedir = fullpath(lattedir)
homedir = "LATTE-%s" % version
if buildflag:
url = "https://github.com/lanl/LATTE/archive/v%s.tar.gz" % version
lattepath = fullpath(homepath)
lattedir = os.path.join(lattepath, homedir)
# download and unpack LATTE tarball
if buildflag:
print("Downloading LATTE ...")
geturl(url, "LATTE.tar.gz")
# verify downloaded archive integrity via md5 checksum, if known.
if version in checksums:
if not checkmd5sum(checksums[version], 'LATTE.tar.gz'):
sys.exit("Checksum for LATTE library does not match")
print("Unpacking LATTE ...")
if os.path.exists(lattedir):
shutil.rmtree(lattedir)
if tarfile.is_tarfile('LATTE.tar.gz'):
tgz = tarfile.open('LATTE.tar.gz')
tgz.extractall()
os.remove('LATTE.tar.gz')
else:
sys.exit("File LATTE.tar.gz is not a supported archive")
tardir = "MSCG-release-%s" % mscgver
homepath = fullpath('.')
homedir = os.path.join(homepath, tardir)
if pathflag:
if not os.path.isdir(mscgpath):
sys.exit("MS-CG path %s does not exist" % mscgpath)
homedir = fullpath(mscgpath)
# download and unpack MS-CG tarfile
if buildflag:
print("Downloading MS-CG ...")
tarname = os.path.join(homepath, tarname)
geturl(url, tarname)
print("Unpacking MS-CG tarfile ...")
if os.path.exists(os.path.join(homepath, tardir)):
shutil.rmtree(os.path.join(homepath, tardir))
if tarfile.is_tarfile(tarname):
tgz = tarfile.open(tarname)
tgz.extractall(path=homepath)
os.remove(tarname)
else:
sys.exit("File %s is not a supported archive", tarname)
if os.path.basename(homedir) != tardir:
if os.path.exists(homedir):
voropath = args.path
homepath = fullpath(".")
homedir = os.path.join(homepath, version)
if pathflag:
if not os.path.isdir(voropath):
sys.exit("Voro++ path %s does not exist" % voropath)
homedir = fullpath(voropath)
# download and unpack Voro++ tarball
if buildflag:
print("Downloading Voro++ ...")
vorotar = os.path.join(homepath, version) + '.tar.gz'
geturl(url, vorotar)
# verify downloaded archive integrity via md5 checksum, if known.
if version in checksums:
if not checkmd5sum(checksums[version], vorotar):
sys.exit("Checksum for Voro++ library does not match")
print("Unpacking Voro++ tarball ...")
srcpath = os.path.join(homepath, version)
if os.path.exists(srcpath):
shutil.rmtree(srcpath)
if tarfile.is_tarfile(vorotar):
tgz = tarfile.open(vorotar)
tgz.extractall(path=homepath)
os.remove(vorotar)
else:
voropath = args.path
homepath = fullpath(".")
homedir = os.path.join(homepath, version)
if pathflag:
if not os.path.isdir(voropath):
sys.exit("Voro++ path %s does not exist" % voropath)
homedir = fullpath(voropath)
# download and unpack Voro++ tarball
if buildflag:
print("Downloading Voro++ ...")
vorotar = os.path.join(homepath, version) + '.tar.gz'
geturl(url, vorotar)
# verify downloaded archive integrity via md5 checksum, if known.
if version in checksums:
if not checkmd5sum(checksums[version], vorotar):
sys.exit("Checksum for Voro++ library does not match")
print("Unpacking Voro++ tarball ...")
srcpath = os.path.join(homepath, version)
if os.path.exists(srcpath):
shutil.rmtree(srcpath)
if tarfile.is_tarfile(vorotar):
tgz = tarfile.open(vorotar)
tgz.extractall(path=homepath)
os.remove(vorotar)
else:
if (buildflag and pathflag):
error("Cannot use -b and -p flag at the same time")
if (not buildflag and not pathflag):
error("Have to use either -b or -p flag")
if ((mode != "static") and (mode != "shared") and (mode != "runtime")):
error("Unknown linkage mode '%s' for Plumed" % mode)
# download and unpack plumed2 tarball
if buildflag:
url = "https://github.com/plumed/plumed2/releases/download/v%s/plumed-src-%s.tgz" % (version,version)
filename = "plumed-src-%s.tar.gz" %version
print("Downloading plumed ...")
geturl(url,filename)
# verify downloaded archive integrity via md5 checksum, if known.
if version in checksums:
if not checkmd5sum(checksums[version],filename):
error("Checksum for plumed2 library does not match")
print("Unpacking plumed2 source tarball ...")
if os.path.exists("%s/plumed-%s" % (homepath,version)):
shutil.rmtree("%s/plumed-%s" % (homepath,version))
if os.path.exists(homedir):
shutil.rmtree(homedir)
cmd = 'cd "%s"; tar -xzvf %s' % (homepath,filename)
subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
os.remove("%s/%s" % (homepath,filename))
scafacospath = os.path.join(homepath, "scafacos-%s" % version)
if pathflag:
scafacospath = args.path
if not os.path.isdir(os.path.join(scafacospath, "include")):
sys.exit("ScaFaCoS include path for %s does not exist" % scafacospath)
if (not os.path.isdir(os.path.join(scafacospath, "lib64"))) \
and (not os.path.isdir(os.path.join(scafacospath, "lib"))):
sys.exit("ScaFaCoS lib path for %s does not exist" % scafacospath)
scafacospath = fullpath(scafacospath)
# download and unpack ScaFaCoS tarball
if buildflag:
print("Downloading ScaFaCoS ...")
geturl(url, "%s/scafacos-%s.tar.gz" % (homepath, version))
# verify downloaded archive integrity via md5 checksum, if known.
if version in checksums:
if not checkmd5sum(checksums[version], '%s/scafacos-%s.tar.gz' % (homepath, version)):
sys.exit("Checksum for ScaFaCoS library does not match")
print("Unpacking ScaFaCoS tarball ...")
if os.path.exists(scafacospath):
shutil.rmtree(scafacospath)
tarname = os.path.join(homepath, "%s.tar.gz" % scafacospath)
if tarfile.is_tarfile(tarname):
tgz = tarfile.open(tarname)
tgz.extractall(path=homepath)
os.remove(tarname)
else:
if (buildflag and pathflag):
error("Cannot use -b and -p flag at the same time")
if buildflag:
url = "https://github.com/lanl/LATTE/archive/v%s.tar.gz" % version
lattepath = fullpath(homepath)
lattedir = "%s/%s" % (lattepath,homedir)
if pathflag:
if not os.path.isdir(lattedir): error("LATTE path does not exist")
# download and unpack LATTE tarball
if buildflag:
print("Downloading LATTE ...")
geturl(url,"LATTE.tar.gz")
# verify downloaded archive integrity via md5 checksum, if known.
if version in checksums:
if not checkmd5sum(checksums[version],'LATTE.tar.gz'):
error("Checksum for LATTE library does not match")
print("Unpacking LATTE ...")
if os.path.exists(lattedir):
shutil.rmtree(lattedir)
cmd = 'cd "%s"; tar zxvf LATTE.tar.gz' % lattepath
subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
os.remove("%s/LATTE.tar.gz" % lattepath)
# build LATTE
if os.path.isdir(kimdir):
print("kim-api is already installed at %s.\nRemoving it for re-install" % kimdir)
shutil.rmtree(kimdir)
# configure LAMMPS to use kim-api to be installed
with open("%s/kim-prefix.txt" % thisdir, 'w') as pffile:
pffile.write("%s" % kimdir)
print("Created %s/kim-prefix.txt\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" && mkdir build && cd build && cmake .. -DCMAKE_INSTALL_PREFIX="%s" -DCMAKE_BUILD_TYPE=Release' % (thisdir,version,kimdir)
txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
if verboseflag: print(txt.decode("UTF-8"))
# build kim-api
print("Building kim-api ...")
cmd = 'cd "%s/%s/build" && make' % (thisdir, version)
txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
