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))
# build plumed
print("Building plumed ...")
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
if linkflag:
print("Creating links to plumed2 include and lib files")
if os.path.isfile("includelink") or os.path.islink("includelink"):
os.remove("includelink")
if os.path.isfile("liblink") or os.path.islink("liblink"):
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))
# build plumed
print("Building plumed ...")
n_cpus = get_cpus()
cmd = 'cd %s/plumed-%s; ./configure --prefix=%s --enable-modules=all --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
print("Creating links to plumed2 include and lib files")
if os.path.isfile("includelink") or os.path.islink("includelink"):
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:
sys.exit("File %s is not a supported archive" % tarname)
# build ScaFaCoS
print("Building ScaFaCoS ...")
n_cpu = get_cpus()
cmd = 'cd "%s"; ./configure --prefix="%s" --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' % (scafacospath, os.path.join(homepath, 'build'), n_cpu)
try:
txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
print(txt.decode('UTF-8'))
except subprocess.CalledProcessError as e:
sys.exit("Make failed with:\n %s" % e.output.decode('UTF-8'))
# create 2 links in lib/scafacos to ScaFaCoS include/lib dirs
print("Creating links to ScaFaCoS include and lib files")
if os.path.isfile("includelink") or os.path.islink("includelink"):
os.remove("includelink")
if os.path.isfile("liblink") or os.path.islink("liblink"):
os.remove("liblink")
if buildflag: