def sanity_check_step(self):
"""Custom sanity check for Boost."""
shlib_ext = get_shared_lib_ext()
custom_paths = {
'files': ['lib/libboost_system.%s' % shlib_ext],
'dirs': ['include/boost']
}
if self.cfg['boost_mpi']:
custom_paths["files"].append('lib/libboost_mpi.%s' % shlib_ext)
if get_software_root('Python'):
pymajorver = get_software_version('Python').split('.')[0]
pyminorver = get_software_version('Python').split('.')[1]
if int(pymajorver) >= 3:
suffix = pymajorver
elif LooseVersion(self.version) >= LooseVersion("1.67.0"):
suffix = '%s%s' % (pymajorver, pyminorver)
else:
suffix = ''
custom_paths["files"].append('lib/libboost_python%s.%s' % (suffix, shlib_ext))
if self.cfg['boost_multi_thread']:
custom_paths["files"].append('lib/libboost_thread-mt.%s' % shlib_ext)
if self.cfg['boost_mpi'] and self.cfg['boost_multi_thread']:
custom_paths["files"].append('lib/libboost_mpi-mt.%s' % shlib_ext)
super(EB_Boost, self).sanity_check_step(custom_paths=custom_paths)
def configure_step(self):
"""Set some extra environment variables before configuring."""
# make sure that required dependencies are loaded
deps = ['Boost', 'Python', 'SWIG']
depsdict = {}
for dep in deps:
deproot = get_software_root(dep)
if not deproot:
self.log.error("%s module not loaded?" % dep)
else:
depsdict.update({dep:deproot})
# SWIG version more recent than 2.0.4 have a regression
# which causes problems with e.g. DOLFIN if UFC was built with it
# fixed in 2.0.7? see https://bugs.launchpad.net/dolfin/+bug/996398
if LooseVersion(get_software_version('SWIG')) > '2.0.4':
self.log.error("Using bad version of SWIG, expecting swig <= 2.0.4." \
" See https://bugs.launchpad.net/dolfin/+bug/996398")
self.pyver = ".".join(get_software_version('Python').split(".")[:-1])
self.cfg.update('configopts', "-DBoost_DIR=%s" % depsdict['Boost'])
self.cfg.update('configopts', "-DBOOST_INCLUDEDIR=%s/include" % depsdict['Boost'])
self.cfg.update('configopts', "-DBoost_DEBUG=ON -DBOOST_ROOT=%s" % depsdict['Boost'])
self.cfg.update('configopts', '-DUFC_ENABLE_PYTHON:BOOL=ON')
self.cfg.update('configopts', '-DSWIG_FOUND:BOOL=ON')
self.cfg.update('configopts', '-DPYTHON_LIBRARY=%s/lib/libpython%s.so' % (depsdict['Python'],
self.pyver))
self.cfg.update('configopts', '-DPYTHON_INCLUDE_PATH=%s/include/python%s' % (depsdict['Python'],
self.pyver))
super(EB_UFC, self).configure_step()
def configure_step(self):
"""Set extra configure options."""
self.cfg.update('configopts', "--with-threads --enable-shared")
# Need to be careful to match the unicode settings to the underlying python
if sys.maxunicode == 1114111:
self.cfg.update('configopts', "--enable-unicode=ucs4")
elif sys.maxunicode == 65535:
self.cfg.update('configopts', "--enable-unicode=ucs2")
else:
raise EasyBuildError("Unknown maxunicode value for your python: %d" % sys.maxunicode)
modules_setup_dist = os.path.join(self.cfg['start_dir'], 'Modules', 'Setup.dist')
libreadline = get_software_root('libreadline')
if libreadline:
ncurses = get_software_root('ncurses')
if ncurses:
readline_libdir = get_software_libdir('libreadline')
ncurses_libdir = get_software_libdir('ncurses')
readline_static_lib = os.path.join(libreadline, readline_libdir, 'libreadline.a')
ncurses_static_lib = os.path.join(ncurses, ncurses_libdir, 'libncurses.a')
readline = "readline readline.c %s %s" % (readline_static_lib, ncurses_static_lib)
for line in fileinput.input(modules_setup_dist, inplace='1', backup='.readline'):
line = re.sub(r"^#readline readline.c.*", readline, line)
sys.stdout.write(line)
else:
raise EasyBuildError("Both libreadline and ncurses are required to ensure readline support")
openssl = get_software_root('OpenSSL')
if openssl:
for line in fileinput.input(modules_setup_dist, inplace='1', backup='.ssl'):
line = re.sub(r"^#SSL=.*", "SSL=%s" % openssl, line)
line = re.sub(r"^#(\s*-DUSE_SSL -I)", r"\1", line)
line = re.sub(r"^#(\s*-L\$\(SSL\)/lib )", r"\1 -L$(SSL)/lib64 ", line)
sys.stdout.write(line)
tcl = get_software_root('Tcl')
tk = get_software_root('Tk')
if tcl and tk:
tclver = get_software_version('Tcl')
tkver = get_software_version('Tk')
tcltk_maj_min_ver = '.'.join(tclver.split('.')[:2])
if tcltk_maj_min_ver != '.'.join(tkver.split('.')[:2]):
raise EasyBuildError("Tcl and Tk major/minor versions don't match: %s vs %s", tclver, tkver)
self.cfg.update('configopts', "--with-tcltk-includes='-I%s/include -I%s/include'" % (tcl, tk))
tcl_libdir = os.path.join(tcl, get_software_libdir('Tcl'))
tk_libdir = os.path.join(tk, get_software_libdir('Tk'))
tcltk_libs = "-L%(tcl_libdir)s -L%(tk_libdir)s -ltcl%(maj_min_ver)s -ltk%(maj_min_ver)s" % {
'tcl_libdir': tcl_libdir,
'tk_libdir': tk_libdir,
'maj_min_ver': tcltk_maj_min_ver,
}
self.cfg.update('configopts', "--with-tcltk-libs='%s'" % tcltk_libs)
super(EB_Python, self).configure_step()
def configure_step(self):
"""Custom configuration procedure for Bazel."""
binutils_root = get_software_root('binutils')
gcc_root = get_software_root('GCCcore') or get_software_root('GCC')
gcc_ver = get_software_version('GCCcore') or get_software_version('GCC')
# only patch Bazel scripts if binutils & GCC installation prefix could be determined
if binutils_root and gcc_root:
res = glob.glob(os.path.join(gcc_root, 'lib', 'gcc', '*', gcc_ver, 'include'))
if res and len(res) == 1:
gcc_lib_inc = res[0]
else:
raise EasyBuildError("Failed to pinpoint location of GCC include files: %s", res)
gcc_lib_inc_fixed = os.path.join(os.path.dirname(gcc_lib_inc), 'include-fixed')
if not os.path.exists(gcc_lib_inc_fixed):
raise EasyBuildError("Derived directory %s does not exist", gcc_lib_inc_fixed)
gcc_cplusplus_inc = os.path.join(gcc_root, 'include', 'c++', gcc_ver)
if not os.path.exists(gcc_cplusplus_inc):
raise EasyBuildError("Derived directory %s does not exist", gcc_cplusplus_inc)
# replace hardcoded paths in CROSSTOOL
regex_subs = [
(r'-B/usr/bin', '-B%s' % os.path.join(binutils_root, 'bin')),
(r'(cxx_builtin_include_directory:.*)/usr/lib/gcc', r'\1%s' % gcc_lib_inc),
(r'(cxx_builtin_include_directory:.*)/usr/local/include', r'\1%s' % gcc_lib_inc_fixed),
(r'(cxx_builtin_include_directory:.*)/usr/include', r'\1%s' % gcc_cplusplus_inc),
]
for tool in ['ar', 'cpp', 'dwp', 'gcc', 'ld']:
path = which(tool)
if path:
regex_subs.append((os.path.join('/usr', 'bin', tool), path))
else:
raise EasyBuildError("Failed to determine path to '%s'", tool)
apply_regex_substitutions(os.path.join('tools', 'cpp', 'CROSSTOOL'), regex_subs)
# replace hardcoded paths in (unix_)cc_configure.bzl
regex_subs = [
(r'-B/usr/bin', '-B%s' % os.path.join(binutils_root, 'bin')),
(r'"/usr/bin', '"' + os.path.join(binutils_root, 'bin')),
]
for conf_bzl in ['cc_configure.bzl', 'unix_cc_configure.bzl']:
filepath = os.path.join('tools', 'cpp', conf_bzl)
if os.path.exists(filepath):
apply_regex_substitutions(filepath, regex_subs)
else:
self.log.info("Not patching Bazel build scripts, installation prefix for binutils/GCC not found")
# enable building in parallel
env.setvar('EXTRA_BAZEL_ARGS', '--jobs=%d' % self.cfg['parallel'])
def test_get_software_root_version_libdir(self):
"""Test get_software_X functions."""
tmpdir = tempfile.mkdtemp()
test_cases = [
('GCC', 'GCC'),
('grib_api', 'GRIB_API'),
('netCDF-C++', 'NETCDFMINCPLUSPLUS'),
('Score-P', 'SCOREMINP'),
]
for (name, env_var_name) in test_cases:
# mock stuff that get_software_X functions rely on
root = os.path.join(tmpdir, name)
os.makedirs(os.path.join(root, 'lib'))
os.environ['EBROOT%s' % env_var_name] = root
version = '0.0-%s' % root
os.environ['EBVERSION%s' % env_var_name] = version
self.assertEqual(get_software_root(name), root)
self.assertEqual(get_software_version(name), version)
self.assertEqual(get_software_libdir(name), 'lib')
os.environ.pop('EBROOT%s' % env_var_name)
os.environ.pop('EBVERSION%s' % env_var_name)
# check expected result of get_software_libdir with multiple lib subdirs
root = os.path.join(tmpdir, name)
os.makedirs(os.path.join(root, 'lib64'))
os.environ['EBROOT%s' % env_var_name] = root
self.assertErrorRegex(EasyBuildError, "Multiple library subdirectories found.*", get_software_libdir, name)
self.assertEqual(get_software_libdir(name, only_one=False), ['lib', 'lib64'])
# only directories containing files in specified list should be retained
open(os.path.join(root, 'lib64', 'foo'), 'w').write('foo')
self.assertEqual(get_software_libdir(name, fs=['foo']), 'lib64')
# clean up for previous tests
os.environ.pop('EBROOT%s' % env_var_name)
# if root/version for specified software package can not be found, these functions should return None
self.assertEqual(get_software_root('foo'), None)
self.assertEqual(get_software_version('foo'), None)
self.assertEqual(get_software_libdir('foo'), None)
# if no library subdir is found, get_software_libdir should return None
os.environ['EBROOTFOO'] = tmpdir
self.assertEqual(get_software_libdir('foo'), None)
os.environ.pop('EBROOTFOO')
shutil.rmtree(tmpdir)
def configure_step(self):
"""Set extra configure options."""
self.cfg.update("configopts", "--with-threads --enable-shared")
modules_setup_dist = os.path.join(self.cfg["start_dir"], "Modules", "Setup.dist")
libreadline = get_software_root("libreadline")
if libreadline:
ncurses = get_software_root("ncurses")
if ncurses:
readline_libdir = get_software_libdir("libreadline")
ncurses_libdir = get_software_libdir("ncurses")
readline_static_lib = os.path.join(libreadline, readline_libdir, "libreadline.a")
ncurses_static_lib = os.path.join(ncurses, ncurses_libdir, "libncurses.a")
readline = "readline readline.c %s %s" % (readline_static_lib, ncurses_static_lib)
for line in fileinput.input(modules_setup_dist, inplace="1", backup=".readline"):
line = re.sub(r"^#readline readline.c.*", readline, line)
sys.stdout.write(line)
else:
raise EasyBuildError("Both libreadline and ncurses are required to ensure readline support")
openssl = get_software_root("OpenSSL")
if openssl:
for line in fileinput.input(modules_setup_dist, inplace="1", backup=".ssl"):
line = re.sub(r"^#SSL=.*", "SSL=%s" % openssl, line)
line = re.sub(r"^#(\s*-DUSE_SSL -I)", r"\1", line)
line = re.sub(r"^#(\s*-L\$\(SSL\)/lib )", r"\1 -L$(SSL)/lib64 ", line)
sys.stdout.write(line)
tcl = get_software_root("Tcl")
tk = get_software_root("Tk")
if tcl and tk:
tclver = get_software_version("Tcl")
tkver = get_software_version("Tk")
tcltk_maj_min_ver = ".".join(tclver.split(".")[:2])
if tcltk_maj_min_ver != ".".join(tkver.split(".")[:2]):
raise EasyBuildError("Tcl and Tk major/minor versions don't match: %s vs %s", tclver, tkver)
self.cfg.update("configopts", "--with-tcltk-includes='-I%s/include -I%s/include'" % (tcl, tk))
tcl_libdir = os.path.join(tcl, get_software_libdir("Tcl"))
tk_libdir = os.path.join(tk, get_software_libdir("Tk"))
tcltk_libs = "-L%(tcl_libdir)s -L%(tk_libdir)s -ltcl%(maj_min_ver)s -ltk%(maj_min_ver)s" % {
"tcl_libdir": tcl_libdir,
"tk_libdir": tk_libdir,
"maj_min_ver": tcltk_maj_min_ver,
}
self.cfg.update("configopts", "--with-tcltk-libs='%s'" % tcltk_libs)
super(EB_Python, self).configure_step()
def configure_step(self):
# Use separate build directory
self.cfg['separate_build_dir'] = True
self.cfg['configopts'] += "-DENABLE_TESTS=ON "
# Needs wxWidgets
self.cfg['configopts'] += "-DBUILD_GUI=OFF "
root_python = get_software_root('Python')
if root_python:
self.log.info("Enabling Python bindings")
shortpyver = '.'.join(get_software_version('Python').split('.')[:2])
self.cfg['configopts'] += "-DPYTHON_BINDINGS=ON "
self.cfg['configopts'] += "-DPYTHON_LIBRARY=%s/lib/libpython%s.so " % (root_python, shortpyver)
self.cfg['configopts'] += "-DPYTHON_INCLUDE_DIR=%s/include/python%s " % (root_python, shortpyver)
else:
self.log.info("Not enabling Python bindings")
root_eigen = get_software_root("Eigen")
if root_eigen:
self.log.info("Using Eigen")
self.cfg['configopts'] += "-DEIGEN3_INCLUDE_DIR='%s/include' " % root_eigen
else:
self.log.info("Not using Eigen")
super(EB_OpenBabel, self).configure_step()
def configure_step(self):
"""Configure build:
- set required environment variables (for netCDF, JasPer)
- patch compile script and ungrib Makefile for non-default install paths of WRF and JasPer
- run configure script and figure how to select desired build option
- patch configure.wps file afterwards to fix 'serial compiler' setting
"""
# netCDF dependency check + setting env vars (NETCDF, NETCDFF)
set_netcdf_env_vars(self.log)
self.netcdf_mod_cmds = get_netcdf_module_set_cmds(self.log)
# WRF dependency check
wrf = get_software_root('WRF')
if wrf:
majver = get_software_version('WRF').split('.')[0]
self.wrfdir = os.path.join(wrf, "WRFV%s" % majver)
else:
self.log.error("WRF module not loaded?")
# patch compile script so that WRF is found
self.compile_script = "compile"
try:
for line in fileinput.input(self.compile_script, inplace=1, backup='.orig.wrf'):
line = re.sub(r"^(\s*set\s*WRF_DIR_PRE\s*=\s*)\${DEV_TOP}(.*)$", r"\1%s\2" % self.wrfdir, line)
sys.stdout.write(line)
except IOError, err:
self.log.error("Failed to patch %s script: %s" % (self.compile_script, err))
def extensions_step(self):
"""Custom extensions procedure for TensorRT."""
super(EB_TensorRT, self).extensions_step()
pyver = ''.join(get_software_version('Python').split('.')[:2])
whls = [
os.path.join('graphsurgeon', 'graphsurgeon-*-py2.py3-none-any.whl'),
os.path.join('uff', 'uff-*-py2.py3-none-any.whl'),
os.path.join('python', 'tensorrt-%s-cp%s-*-linux_x86_64.whl' % (self.version, pyver)),
]
for whl in whls:
whl_paths = glob.glob(os.path.join(self.installdir, whl))
if len(whl_paths) == 1:
cmd = PIP_INSTALL_CMD % {
'installopts': self.cfg['installopts'],
'loc': whl_paths[0],
'prefix': self.installdir,
}
# Use --no-deps to prevent pip from downloading & installing
# any dependencies. They should be listed as extensions in
# the easyconfig.
# --ignore-installed is required to ensure *this* wheel is installed
cmd += " --ignore-installed --no-deps"
run_cmd(cmd, log_all=True, simple=True, log_ok=True)
else:
raise EasyBuildError("Failed to isolate .whl in %s: %s", whl_paths, self.installdir)
def make_module_step(self, fake=False):
"""
Custom module step for SystemMPI: make 'EBROOT' and 'EBVERSION' reflect actual system MPI version
and install path.
"""
# First let's verify that the toolchain and the compilers under MPI match
if self.toolchain.name == DUMMY_TOOLCHAIN_NAME:
# If someone is using dummy as the MPI toolchain lets assume that gcc is the compiler underneath MPI
c_compiler_name = 'gcc'
# Also need to fake the compiler version
c_compiler_version = self.c_compiler_version
self.log.info("Found dummy toolchain so assuming GCC as compiler underneath MPI and faking the version")
else:
c_compiler_name = self.toolchain.COMPILER_CC
c_compiler_version = get_software_version(self.toolchain.COMPILER_MODULE_NAME[0])
if self.mpi_c_compiler != c_compiler_name or self.c_compiler_version != c_compiler_version:
raise EasyBuildError("C compiler for toolchain (%s/%s) and underneath MPI (%s/%s) do not match!",
c_compiler_name, c_compiler_version, self.mpi_c_compiler, self.c_compiler_version)
# For module file generation: temporarily set version and installdir to system MPI values
self.cfg['version'] = self.mpi_version
self.installdir = self.mpi_prefix
# Generate module
res = super(SystemMPI, self).make_module_step(fake=fake)
# Reset version and installdir to EasyBuild values
self.installdir = self.orig_installdir
self.cfg['version'] = self.orig_version
return res
def configure_step(self):
"""Patch 'config.mk' file to use EB stuff"""
for (var, env_var) in [('CC', 'CC'), ('CXX', 'CXX'), ('ADD_CFLAGS', 'CFLAGS'), ('ADD_LDFLAGS', 'LDFLAGS')]:
self.cfg.update('buildopts', '%s="%s"' % (var, os.getenv(env_var)))
toolchain_blas = self.toolchain.definition().get('BLAS', None)[0]
if toolchain_blas == 'imkl':
blas = "mkl"
imkl_version = get_software_version('imkl')
if LooseVersion(imkl_version) >= LooseVersion('17'):
self.cfg.update('buildopts', 'USE_MKL2017=1')
self.cfg.update('buildopts', 'MKLML_ROOT="%s"' % os.getenv("MKLROOT"))
elif toolchain_blas in ['ACML', 'ATLAS']:
blas = "atlas"
elif toolchain_blas == 'OpenBLAS':
blas = "openblas"
elif toolchain_blas is None:
raise EasyBuildError("No BLAS library found in the toolchain")
self.cfg.update('buildopts', 'USE_BLAS="%s"' % blas)
if get_software_root('NNPACK'):
self.cfg.update('buildopts', 'USE_NNPACK=1')
super(EB_MXNet, self).configure_step()
def configure_step(self):
"""Custom configuration procedure for NEURON."""
# enable support for distributed simulations if desired
if self.cfg['paranrn']:
self.cfg.update('configopts', '--with-paranrn')
# specify path to InterViews if it is available as a dependency
interviews_root = get_software_root('InterViews')
if interviews_root:
self.cfg.update('configopts', "--with-iv=%s" % interviews_root)
else:
self.cfg.update('configopts', "--without-iv")
# optionally enable support for Python as alternative interpreter
python_root = get_software_root('Python')
if python_root:
self.with_python = True
self.cfg.update('configopts', "--with-nrnpython=%s/bin/python" % python_root)
self.pyver = '.'.join(get_software_version('Python').split('.')[0:2])
# determine host CPU type
cmd = "./config.guess"
(out, ec) = run_cmd(cmd, simple=False)
self.hostcpu = out.split('\n')[0].split('-')[0]
self.log.debug("Determined host CPU type as %s" % self.hostcpu)
# complete configuration with configure_method of parent
super(EB_NEURON, self).configure_step()
def configure_step(self):
"""Configure build of toy."""
# make sure Python system dep is handled correctly when specified
if self.cfg['allow_system_deps']:
if get_software_root('Python') != 'Python' or get_software_version('Python') != platform.python_version():
self.log.error("Sanity check on allowed Python system dep failed.")
os.rename('toy.source', 'toy.c')
def _get_software_version(self, name):
"""Try to get the software root for name"""
version = get_software_version(name)
if version is None:
raise EasyBuildError("get_software_version software version for %s was not found in environment", name)
else:
self.log.debug("get_software_version software version %s for %s was found in environment", version, name)
return version
def configure_step(self, name=None):
"""Configure build of toy."""
if name is None:
name = self.name
# make sure Python system dep is handled correctly when specified
if self.cfg['allow_system_deps']:
if get_software_root('Python') != 'Python' or get_software_version('Python') != platform.python_version():
raise EasyBuildError("Sanity check on allowed Python system dep failed.")
os.rename('%s.source' % name, '%s.c' % name)
def configure_step(self):
"""Collect altroot/altversion info."""
# pick up altroot/altversion, if they are defined
self.altroot = None
if self.cfg['altroot']:
self.altroot = get_software_root(self.cfg['altroot'])
self.altversion = None
if self.cfg['altversion']:
self.altversion = get_software_version(self.cfg['altversion'])
def _set_fftw_variables(self):
if not hasattr(self, "BLAS_LIB_DIR"):
raise EasyBuildError("_set_fftw_variables: IntelFFT based on IntelMKL (no BLAS_LIB_DIR found)")
imklver = get_software_version(self.FFT_MODULE_NAME[0])
picsuff = ""
if self.options.get("pic", None):
picsuff = "_pic"
bitsuff = "_lp64"
if self.options.get("i8", None):
bitsuff = "_ilp64"
compsuff = "_intel"
if get_software_root("icc") is None:
if get_software_root("PGI"):
compsuff = "_pgi"
elif get_software_root("GCC"):
compsuff = "_gnu"
else:
raise EasyBuildError(
"Not using Intel compilers, PGI nor GCC, don't know compiler suffix for FFTW libraries."
)
fftw_libs = ["fftw3xc%s%s" % (compsuff, picsuff)]
if self.options["usempi"]:
# add cluster interface for recent imkl versions
if LooseVersion(imklver) >= LooseVersion("11.0.2"):
fftw_libs.append("fftw3x_cdft%s%s" % (bitsuff, picsuff))
elif LooseVersion(imklver) >= LooseVersion("10.3"):
fftw_libs.append("fftw3x_cdft%s" % picsuff)
fftw_libs.append("mkl_cdft_core") # add cluster dft
fftw_libs.extend(self.variables["LIBBLACS"].flatten()) # add BLACS; use flatten because ListOfList
self.log.debug("fftw_libs %s" % fftw_libs.__repr__())
fftw_libs.extend(self.variables["LIBBLAS"].flatten()) # add BLAS libs (contains dft)
self.log.debug("fftw_libs %s" % fftw_libs.__repr__())
self.FFT_LIB_DIR = self.BLAS_LIB_DIR
self.FFT_INCLUDE_DIR = self.BLAS_INCLUDE_DIR
# building the FFTW interfaces is optional,
# so make sure libraries are there before FFT_LIB is set
imklroot = get_software_root(self.FFT_MODULE_NAME[0])
fft_lib_dirs = [os.path.join(imklroot, d) for d in self.FFT_LIB_DIR]
# filter out libraries from list of FFTW libraries to check for if they are not provided by Intel MKL
check_fftw_libs = [lib for lib in fftw_libs if lib not in ["dl", "gfortran"]]
fftw_lib_exists = lambda x: any([os.path.exists(os.path.join(d, "lib%s.a" % x)) for d in fft_lib_dirs])
if all([fftw_lib_exists(lib) for lib in check_fftw_libs]):
self.FFT_LIB = fftw_libs
else:
msg = "Not all FFTW interface libraries %s are found in %s" % (check_fftw_libs, fft_lib_dirs)
msg += ", can't set $FFT_LIB."
if self.dry_run:
dry_run_warning(msg, silent=build_option("silent"))
else:
raise EasyBuildError(msg)
def make_module_extra(self):
"""Set extra environment variables in module file."""
txt = super(EB_XCrySDen, self).make_module_extra()
for lib in ['Tcl', 'Tk']:
ver = '.'.join(get_software_version(lib).split('.')[0:2])
libpath = os.path.join(get_software_root(lib), 'lib', "%s%s" % (lib.lower(), ver))
txt += self.moduleGenerator.set_environment('%s_LIBRARY' % lib.upper(), libpath)
return txt
def configure_step(self):
"""
Set the CMake options for SuperLU
"""
self.cfg['separate_build_dir'] = True
if self.cfg['build_shared_libs']:
self.cfg.update('configopts', '-DBUILD_SHARED_LIBS=ON')
self.lib_ext = get_shared_lib_ext()
else:
self.cfg.update('configopts', '-DBUILD_SHARED_LIBS=OFF')
self.lib_ext = 'a'
# Add -fPIC flag if necessary
pic_flag = ('OFF', 'ON')[self.toolchain.options['pic']]
self.cfg.update('configopts', '-DCMAKE_POSITION_INDEPENDENT_CODE=%s' % pic_flag)
# Make sure not to build the slow BLAS library included in the package
self.cfg.update('configopts', '-Denable_blaslib=OFF')
# Set the BLAS library to use
# For this, use the BLA_VENDOR option from the FindBLAS module of CMake
# Check for all possible values at https://cmake.org/cmake/help/latest/module/FindBLAS.html
toolchain_blas = self.toolchain.definition().get('BLAS', None)[0]
if toolchain_blas == 'imkl':
imkl_version = get_software_version('imkl')
if LooseVersion(imkl_version) >= LooseVersion('10'):
# 'Intel10_64lp' -> For Intel mkl v10 64 bit,lp thread model, lp64 model
# It should work for Intel MKL 10 and above, as long as the library names stay the same
# SuperLU requires thread, 'Intel10_64lp_seq' will not work!
self.cfg.update('configopts', '-DBLA_VENDOR="Intel10_64lp"')
else:
# 'Intel' -> For older versions of mkl 32 and 64 bit
self.cfg.update('configopts', '-DBLA_VENDOR="Intel"')
elif toolchain_blas in ['ACML', 'ATLAS']:
self.cfg.update('configopts', '-DBLA_VENDOR="%s"' % toolchain_blas)
elif toolchain_blas == 'OpenBLAS':
# Unfortunately, OpenBLAS is not recognized by FindBLAS from CMake,
# we have to specify the OpenBLAS library manually
openblas_lib = os.path.join( get_software_root('OpenBLAS'), get_software_libdir('OpenBLAS'), "libopenblas.a" )
self.cfg.update('configopts', '-DBLAS_LIBRARIES="%s;-pthread"' % openblas_lib)
elif toolchain_blas == None:
# This toolchain has no BLAS library
raise EasyBuildError("No BLAS library found in the toolchain")
else:
# This BLAS library is not supported yet
raise EasyBuildError("BLAS library '%s' is not supported yet", toolchain_blas)
super(EB_SuperLU, self).configure_step()
def configure_step(self):
"""Custom configure step for NAMD, we build charm++ first (if required)."""
# complete Charm ++ and NAMD architecture string with compiler family
comp_fam = self.toolchain.comp_family()
if self.toolchain.options["usempi"]:
charm_arch_comp = "mpicxx"
else:
charm_arch_comps = {toolchain.GCC: "gcc", toolchain.INTELCOMP: "icc"}
charm_arch_comp = charm_arch_comps.get(comp_fam, None)
namd_comps = {toolchain.GCC: "g++", toolchain.INTELCOMP: "icc"}
namd_comp = namd_comps.get(comp_fam, None)
if charm_arch_comp is None or namd_comp is None:
raise EasyBuildError("Unknown compiler family, can't complete Charm++/NAMD target architecture.")
self.cfg.update("charm_arch", charm_arch_comp)
self.log.info("Updated 'charm_arch': %s" % self.cfg["charm_arch"])
self.namd_arch = "%s-%s" % (self.cfg["namd_basearch"], namd_comp)
self.log.info("Completed NAMD target architecture: %s" % self.namd_arch)
charm_tarballs = glob.glob("charm-*.tar")
if len(charm_tarballs) != 1:
raise EasyBuildError("Expected to find exactly one tarball for Charm++, found: %s", charm_tarballs)
extract_file(charm_tarballs[0], os.getcwd())
tup = (self.cfg["charm_arch"], self.cfg["charm_opts"], self.cfg["parallel"], os.environ["CXXFLAGS"])
cmd = "./build charm++ %s %s -j%s %s -DMPICH_IGNORE_CXX_SEEK" % tup
charm_subdir = ".".join(os.path.basename(charm_tarballs[0]).split(".")[:-1])
self.log.debug("Building Charm++ using cmd '%s' in '%s'" % (cmd, charm_subdir))
run_cmd(cmd, path=charm_subdir)
# compiler (options)
self.cfg.update("namd_cfg_opts", '--cc "%s" --cc-opts "%s"' % (os.environ["CC"], os.environ["CFLAGS"]))
self.cfg.update("namd_cfg_opts", '--cxx "%s" --cxx-opts "%s"' % (os.environ["CXX"], os.environ["CXXFLAGS"]))
# NAMD dependencies: CUDA, FFTW
cuda = get_software_root("CUDA")
if cuda:
self.cfg.update("namd_cfg_opts", "--with-cuda --cuda-prefix %s" % cuda)
fftw = get_software_root("FFTW")
if fftw:
if LooseVersion(get_software_version("FFTW")) >= LooseVersion("3.0"):
if LooseVersion(self.version) >= LooseVersion("2.9"):
self.cfg.update("namd_cfg_opts", "--with-fftw3")
else:
raise EasyBuildError("Using FFTW v3.x only supported in NAMD v2.9 and up.")
else:
self.cfg.update("namd_cfg_opts", "--with-fftw")
self.cfg.update("namd_cfg_opts", "--fftw-prefix %s" % fftw)
namd_charm_arch = "--charm-arch %s" % "-".join(self.cfg["charm_arch"].strip().split(" "))
cmd = "./config %s %s %s " % (self.namd_arch, namd_charm_arch, self.cfg["namd_cfg_opts"])
run_cmd(cmd)
def _set_optimal_architecture(self, default_optarch=None):
"""
GCC-specific adjustments for optimal architecture flags.
:param default_optarch: default value to use for optarch, rather than using default value based on architecture
(--optarch and --optarch=GENERIC still override this value)
"""
if default_optarch is None and self.arch == systemtools.AARCH64:
gcc_version = get_software_version('GCCcore')
if gcc_version is None:
gcc_version = get_software_version('GCC')
if gcc_version is None:
raise EasyBuildError("Failed to determine software version for GCC")
if LooseVersion(gcc_version) < LooseVersion('6'):
# on AArch64, -mcpu=native is not supported prior to GCC 6,
# so try to guess a proper default optarch if none was specified
default_optarch = self._guess_aarch64_default_optarch()
super(Gcc, self)._set_optimal_architecture(default_optarch=default_optarch)
def test_prepare_deps_external(self):
"""Test preparing for a toolchain when dependencies and external modules are involved."""
deps = [
{
'name': 'OpenMPI',
'version': '1.6.4',
'full_mod_name': 'OpenMPI/1.6.4-GCC-4.6.4',
'short_mod_name': 'OpenMPI/1.6.4-GCC-4.6.4',
'external_module': False,
'external_module_metadata': {},
},
# no metadata available
{
'name': None,
'version': None,
'full_mod_name': 'toy/0.0',
'short_mod_name': 'toy/0.0',
'external_module': True,
'external_module_metadata': {},
}
]
tc = self.get_toolchain('GCC', version='4.6.4')
tc.add_dependencies(deps)
tc.prepare()
mods = ['GCC/4.6.4', 'hwloc/1.6.2-GCC-4.6.4', 'OpenMPI/1.6.4-GCC-4.6.4', 'toy/0.0']
self.assertTrue([m['mod_name'] for m in modules_tool().list()], mods)
self.assertTrue(os.environ['EBROOTTOY'].endswith('software/toy/0.0'))
self.assertEqual(os.environ['EBVERSIONTOY'], '0.0')
self.assertFalse('EBROOTFOOBAR' in os.environ)
# with metadata
deps[1] = {
'full_mod_name': 'toy/0.0',
'short_mod_name': 'toy/0.0',
'external_module': True,
'external_module_metadata': {
'name': ['toy', 'foobar'],
'version': ['1.2.3', '4.5'],
'prefix': 'FOOBAR_PREFIX',
}
}
tc = self.get_toolchain('GCC', version='4.6.4')
tc.add_dependencies(deps)
os.environ['FOOBAR_PREFIX'] = '/foo/bar'
tc.prepare()
mods = ['GCC/4.6.4', 'hwloc/1.6.2-GCC-4.6.4', 'OpenMPI/1.6.4-GCC-4.6.4', 'toy/0.0']
self.assertTrue([m['mod_name'] for m in modules_tool().list()], mods)
self.assertEqual(os.environ['EBROOTTOY'], '/foo/bar')
self.assertEqual(os.environ['EBVERSIONTOY'], '1.2.3')
self.assertEqual(os.environ['EBROOTFOOBAR'], '/foo/bar')
self.assertEqual(os.environ['EBVERSIONFOOBAR'], '4.5')
self.assertEqual(modules.get_software_root('foobar'), '/foo/bar')
self.assertEqual(modules.get_software_version('toy'), '1.2.3')
def _get_software_version(self, name):
"""Try to get the software root for name"""
version = get_software_version(name)
if version is None:
self.log.raiseException("get_software_version software version for %s was not found in environment" %
(name))
else:
self.log.debug("get_software_version software version %s for %s was found in environment" %
(version, name))
return version
def det_pylibdir():
"""Determine Python library directory."""
# note: we can't rely on distutils.sysconfig.get_python_lib(),
# since setuptools and distribute hardcode 'lib/python2.X/site-packages'
pyver = get_software_version('Python')
if not pyver:
log = fancylogger.getLogger('det_pylibdir', fname=False)
log.error("Python module not loaded.")
else:
short_pyver = '.'.join(pyver.split('.')[:2])
return "lib/python%s/site-packages" % short_pyver
def configure_step(self):
"""Just check whether dependencies (Meep, Python) are available."""
# complete Python packages lib dir
pythonver = ".".join(get_software_version('Python').split(".")[0:2])
self.pylibdir = self.pylibdir % pythonver
# make sure that required dependencies are loaded
deps = ["Meep", "Python"]
for dep in deps:
if not get_software_root(dep):
self.log.error("Module for %s not loaded." % dep)
def _set_fftw_variables(self):
if not hasattr(self, 'BLAS_LIB_DIR'):
raise EasyBuildError("_set_fftw_variables: IntelFFT based on IntelMKL (no BLAS_LIB_DIR found)")
imklver = get_software_version(self.FFT_MODULE_NAME[0])
picsuff = ''
if self.options.get('pic', None):
picsuff = '_pic'
bitsuff = '_lp64'
if self.options.get('i8', None):
bitsuff = '_ilp64'
compsuff = '_intel'
if get_software_root('icc') is None:
if get_software_root('GCC'):
compsuff = '_gnu'
else:
raise EasyBuildError("Not using Intel compilers or GCC, don't know compiler suffix for FFTW libraries.")
fftw_libs = ["fftw3xc%s%s" % (compsuff, picsuff)]
if self.options['usempi']:
# add cluster interface for recent imkl versions
if LooseVersion(imklver) >= LooseVersion("11.0.2"):
fftw_libs.append("fftw3x_cdft%s%s" % (bitsuff, picsuff))
elif LooseVersion(imklver) >= LooseVersion("10.3"):
fftw_libs.append("fftw3x_cdft%s" % picsuff)
fftw_libs.append("mkl_cdft_core") # add cluster dft
fftw_libs.extend(self.variables['LIBBLACS'].flatten()) # add BLACS; use flatten because ListOfList
self.log.debug('fftw_libs %s' % fftw_libs.__repr__())
fftw_libs.extend(self.variables['LIBBLAS'].flatten()) # add BLAS libs (contains dft)
self.log.debug('fftw_libs %s' % fftw_libs.__repr__())
self.FFT_LIB_DIR = self.BLAS_LIB_DIR
self.FFT_INCLUDE_DIR = self.BLAS_INCLUDE_DIR
# building the FFTW interfaces is optional,
# so make sure libraries are there before FFT_LIB is set
imklroot = get_software_root(self.FFT_MODULE_NAME[0])
fft_lib_dirs = [os.path.join(imklroot, d) for d in self.FFT_LIB_DIR]
# filter out gfortran from list of FFTW libraries to check for, since it's not provided by imkl
check_fftw_libs = [lib for lib in fftw_libs if lib != 'gfortran']
fftw_lib_exists = lambda x: any([os.path.exists(os.path.join(d, "lib%s.a" % x)) for d in fft_lib_dirs])
if all([fftw_lib_exists(lib) for lib in check_fftw_libs]):
self.FFT_LIB = fftw_libs
else:
msg = "Not all FFTW interface libraries %s are found in %s" % (check_fftw_libs, fft_lib_dirs)
msg += ", can't set $FFT_LIB."
if build_option('extended_dry_run'):
dry_run_warning(msg, silent=build_option('silent'))
else:
raise EasyBuildError(msg)
def prepareFFTW(self):
"""
Prepare for FFTW library
"""
suffix = ''
if get_software_version('FFTW').startswith('3.'):
suffix = '3'
self.vars['LIBFFT'] = " -lfftw%s " % suffix
if self.opts['usempi']:
self.vars['LIBFFT'] += " -lfftw%s_mpi " % suffix
self._addDependencyVariables(['FFTW'])
def configure_step(self):
"""Configure Python package build."""
self.python = get_software_root("Python")
pyver = ".".join(get_software_version("Python").split(".")[0:2])
self.pylibdir = self.pylibdir % pyver
self.log.debug("Python library dir: %s" % self.pylibdir)
python_version = get_software_version("Python")
if not python_version:
self.log.error("Python module not loaded.")
if self.sitecfg is not None:
# used by some extensions, like numpy, to find certain libs
finaltxt = self.sitecfg
if self.sitecfglibdir:
repl = self.sitecfglibdir
finaltxt = finaltxt.replace("SITECFGLIBDIR", repl)
if self.sitecfgincdir:
repl = self.sitecfgincdir
finaltxt = finaltxt.replace("SITECFGINCDIR", repl)
self.log.debug("Using %s: %s" % (self.sitecfgfn, finaltxt))
try:
if os.path.exists(self.sitecfgfn):
txt = open(self.sitecfgfn).read()
self.log.debug("Found %s: %s" % (self.sitecfgfn, txt))
config = open(self.sitecfgfn, "w")
config.write(finaltxt)
config.close()
except IOError:
self.log.exception("Creating %s failed" % self.sitecfgfn)
# creates log entries for python being used, for debugging
run_cmd("python -V")
run_cmd("which python")
run_cmd("python -c 'import sys; print(sys.executable)'")
def configure_step(self):
"""Custom configuration for ROOT, add configure options."""
# using ./configure is deprecated/broken in recent versions, need to use CMake instead
if LooseVersion(self.version.lstrip('v')) >= LooseVersion('6.10'):
if self.cfg['arch']:
raise EasyBuildError("Specified value '%s' for 'arch' is not used, should not be set", self.cfg['arch'])
cfitsio_root = get_software_root('CFITSIO')
if cfitsio_root:
self.cfg.update('configopts', '-DCFITSIO=%s' % cfitsio_root)
fftw_root = get_software_root('FFTW')
if fftw_root:
self.cfg.update('configopts', '-Dbuiltin_fftw3=OFF -DFFTW_DIR=%s' % fftw_root)
gsl_root = get_software_root('GSL')
if gsl_root:
self.cfg.update('configopts', '-DGSL_DIR=%s' % gsl_root)
mesa_root = get_software_root('Mesa')
if mesa_root:
self.cfg.update('configopts', '-DDOPENGL_INCLUDE_DIR=%s' % os.path.join(mesa_root, 'include'))
self.cfg.update('configopts', '-DOPENGL_gl_LIBRARY=%s' % os.path.join(mesa_root, 'lib', 'libGL.so'))
python_root = get_software_root('Python')
if python_root:
pyshortver = '.'.join(get_software_version('Python').split('.')[:2])
self.cfg.update('configopts', '-DPYTHON_EXECUTABLE=%s' % os.path.join(python_root, 'bin', 'python'))
python_inc_dir = os.path.join(python_root, 'include', 'python%s' % pyshortver)
self.cfg.update('configopts', '-DPYTHON_INCLUDE_DIR=%s' % python_inc_dir)
python_lib = os.path.join(python_root, 'lib', 'libpython%s.so' % pyshortver)
self.cfg.update('configopts', '-DPYTHON_LIBRARY=%s' % python_lib)
if get_software_root('X11'):
self.cfg.update('configopts', '-Dx11=ON')
self.cfg['separate_build_dir'] = True
CMakeMake.configure_step(self)
else:
if self.cfg['arch'] is None:
raise EasyBuildError("No architecture specified to pass to configure script")
self.cfg.update('configopts', "--etcdir=%s/etc/root " % self.installdir)
cmd = "%s ./configure %s --prefix=%s %s" % (self.cfg['preconfigopts'],
self.cfg['arch'],
self.installdir,
self.cfg['configopts'])
run_cmd(cmd, log_all=True, log_ok=True, simple=True)
def configure_intel_based(self):
"""Configure for Intel based toolchains"""
options = self.configure_common()
extrainc = ''
if self.modincpath:
extrainc = '-I%s' % self.modincpath
options.update({
## -Vaxlib : older options
'FREE': '-fpp -free',
#SAFE = -assume protect_parens -fp-model precise -ftz # problems
'SAFE': '-assume protect_parens -no-unroll-aggressive',
'INCFLAGS': '$(DFLAGS) -I$(INTEL_INC) -I$(INTEL_INCF) %s' % extrainc,
'LDFLAGS': '$(INCFLAGS) -i-static',
'OBJECTS_ARCHITECTURE': 'machine_intel.o',
})
options['DFLAGS'] += ' -D__INTEL'
options['FCFLAGSOPT'] += ' $(INCFLAGS) -xHOST -heap-arrays 64 -funroll-loops'
options['FCFLAGSOPT2'] += ' $(INCFLAGS) -xHOST -heap-arrays 64'
# see http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/
self.make_instructions += "qs_vxc_atom.o: qs_vxc_atom.F\n\t$(FC) -c $(FCFLAGS2) $<\n"
if LooseVersion(get_software_version('ifort')) >= LooseVersion("2011.8"):
self.make_instructions += "et_coupling.o: et_coupling.F\n\t$(FC) -c $(FCFLAGS2) $<\n"
self.make_instructions += "qs_vxc_atom.o: qs_vxc_atom.F\n\t$(FC) -c $(FCFLAGS2) $<\n"
elif LooseVersion(get_software_version('ifort')) >= LooseVersion("2011"):
self.log.error("CP2K won't build correctly with the Intel v12 compilers before version 2011.8.")
return options
def build_step(self):
"""Build libsmm
Possible iterations over precision (single/double) and type (real/complex)
- also type of transpose matrix
- all set in the config file
Make the config.in file (is source afterwards in the build)
"""
fn = 'config.in'
cfg_tpl = """# This config file was generated by EasyBuild
# the build script can generate optimized routines packed in a library for
# 1) 'nn' => C=C+MATMUL(A,B)
# 2) 'tn' => C=C+MATMUL(TRANSPOSE(A),B)
# 3) 'nt' => C=C+MATMUL(A,TRANSPOSE(B))
# 4) 'tt' => C=C+MATMUL(TRANPOSE(A),TRANPOSE(B))
#
# select a tranpose_flavor from the list 1 2 3 4
#
transpose_flavor=%(transposeflavour)s
# 1) d => double precision real
# 2) s => single precision real
# 3) z => double precision complex
# 4) c => single precision complex
#
# select a data_type from the list 1 2 3 4
#
data_type=%(datatype)s
# target compiler... this are the options used for building the library.
# They should be aggessive enough to e.g. perform vectorization for the specific CPU (e.g. -ftree-vectorize -march=native),
# and allow some flexibility in reordering floating point expressions (-ffast-math).
# Higher level optimisation (in particular loop nest optimization) should not be used.
#
target_compile="%(targetcompile)s"
# target dgemm link options... these are the options needed to link blas (e.g. -lblas)
# blas is used as a fall back option for sizes not included in the library or in those cases where it is faster
# the same blas library should thus also be used when libsmm is linked.
#
OMP_NUM_THREADS=1
blas_linking="%(LIBBLAS)s"
# matrix dimensions for which optimized routines will be generated.
# since all combinations of M,N,K are being generated the size of the library becomes very large
# if too many sizes are being optimized for. Numbers have to be ascending.
#
dims_small="%(dims)s"
# tiny dimensions are used as primitves and generated in an 'exhaustive' search.
# They should be a sequence from 1 to N,
# where N is a number that is large enough to have good cache performance
# (e.g. for modern SSE cpus 8 to 12)
# Too large (>12?) is not beneficial, but increases the time needed to build the library
# Too small (<8) will lead to a slow library, but the build might proceed quickly
# The minimum number for a successful build is 4
#
dims_tiny="%(tiny_dims)s"
# host compiler... this is used only to compile a few tools needed to build the library.
# The library itself is not compiled this way.
# This compiler needs to be able to deal with some Fortran2003 constructs.
#
host_compile="%(hostcompile)s "
# number of processes to use in parallel for compiling / building and benchmarking the library.
# Should *not* be more than the physical (available) number of cores of the machine
#
tasks=%(tasks)s
"""
# only GCC is supported for now
if self.toolchain.comp_family() == toolchain.GCC: #@UndefinedVariable
hostcompile = os.getenv('F90')
# optimizations
opts = "-O2 -funroll-loops -ffast-math -ftree-vectorize -march=native -fno-inline-functions"
# Depending on the get_version, we need extra options
extra = ''
gccVersion = LooseVersion(get_software_version('GCC'))
if gccVersion >= LooseVersion('4.6'):
extra = "-flto"
targetcompile = "%s %s %s" % (hostcompile, opts, extra)
else:
raise EasyBuildError("No supported compiler found (tried GCC)")
if not os.getenv('LIBBLAS'):
raise EasyBuildError(
"No BLAS library specifications found (LIBBLAS not set)!")
cfgdict = {
'datatype':
None,
'transposeflavour':
self.cfg['transpose_flavour'],
'targetcompile':
targetcompile,
'hostcompile':
hostcompile,
'dims':
' '.join([str(d) for d in self.cfg['dims']]),
'tiny_dims':
' '.join([str(d) for d in range(1, self.cfg['max_tiny_dim'] + 1)]),
'tasks':
self.cfg['parallel'],
'LIBBLAS':
"%s %s" % (os.getenv('LDFLAGS'), os.getenv('LIBBLAS'))
}
# configure for various iterations
datatypes = [(1, 'double precision real'),
(3, 'double precision complex')]
for (dt, descr) in datatypes:
cfgdict['datatype'] = dt
try:
txt = cfg_tpl % cfgdict
f = open(fn, 'w')
f.write(txt)
f.close()
self.log.debug("config file %s for datatype %s ('%s'): %s" %
(fn, dt, descr, txt))
except IOError, err:
raise EasyBuildError("Failed to write %s: %s", fn, err)
self.log.info("Building for datatype %s ('%s')..." % (dt, descr))
run_cmd("./do_clean")
run_cmd("./do_all")
def configure_step(self):
"""Configure WIEN2k build by patching siteconfig_lapw script and running it."""
self.cfgscript = "siteconfig_lapw"
# patch config file first
# toolchain-dependent values
comp_answer = None
if self.toolchain.comp_family(
) == toolchain.INTELCOMP: #@UndefinedVariable
if LooseVersion(
get_software_version("icc")) >= LooseVersion("2011"):
comp_answer = 'I' # Linux (Intel ifort 12.0 compiler + mkl )
else:
comp_answer = "K1" # Linux (Intel ifort 11.1 compiler + mkl )
elif self.toolchain.comp_family(
) == toolchain.GCC: #@UndefinedVariable
comp_answer = 'V' # Linux (gfortran compiler + gotolib)
else:
self.log.error("Failed to determine toolchain-dependent answers.")
# libraries
rlibs = "%s %s" % (os.getenv('LIBLAPACK_MT'),
self.toolchain.get_flag('openmp'))
rplibs = [os.getenv('LIBSCALAPACK_MT'), os.getenv('LIBLAPACK_MT')]
fftwver = get_software_version('FFTW')
if fftwver:
suff = ''
if LooseVersion(fftwver) >= LooseVersion("3"):
suff = '3'
rplibs.insert(0,
"-lfftw%(suff)s_mpi -lfftw%(suff)s" % {'suff': suff})
else:
rplibs.append(os.getenv('LIBFFT'))
rplibs = ' '.join(rplibs)
d = {
'FC': '%s %s' % (os.getenv('F90'), os.getenv('FFLAGS')),
'MPF': "%s %s" % (os.getenv('MPIF90'), os.getenv('FFLAGS')),
'CC': os.getenv('CC'),
'LDFLAGS': '$(FOPT) %s ' % os.getenv('LDFLAGS'),
'R_LIBS': rlibs, # libraries for 'real' (not 'complex') binary
'RP_LIBS': rplibs, # libraries for 'real' parallel binary
'MPIRUN': '',
}
for line in fileinput.input(self.cfgscript, inplace=1, backup='.orig'):
# set config parameters
for (k, v) in d.items():
regexp = re.compile('^([a-z0-9]+):%s:.*' % k)
res = regexp.search(line)
if res:
# we need to exclude the lines with 'current', otherwise we break the script
if not res.group(1) == "current":
line = regexp.sub('\\1:%s:%s' % (k, v), line)
# avoid exit code > 0 at end of configuration
line = re.sub('(\s+)exit 1', '\\1exit 0', line)
sys.stdout.write(line)
# set correct compilers
env.setvar('bin', os.getcwd())
dc = {
'COMPILERC': os.getenv('CC'),
'COMPILER': os.getenv('F90'),
'COMPILERP': os.getenv('MPIF90'),
}
for (k, v) in dc.items():
f = open(k, "w")
f.write(v)
f.close()
# configure with patched configure script
self.log.debug('%s part I (configure)' % self.cfgscript)
cmd = "./%s" % self.cfgscript
qanda = {
'Press RETURN to continue': '',
'compiler) Selection:': comp_answer,
'Your compiler:': '',
'Hit Enter to continue': '',
'Shared Memory Architecture? (y/n):': 'n',
'Remote shell (default is ssh) =': '',
'and you need to know details about your installed mpi ..) (y/n)': 'y',
'Recommended setting for parallel f90 compiler: mpiifort ' \
'Current selection: Your compiler:': os.getenv('MPIF90'),
'Q to quit Selection:': 'Q',
'A Compile all programs (suggested) Q Quit Selection:': 'Q',
' Please enter the full path of the perl program: ': '',
'continue or stop (c/s)': 'c',
'(like taskset -c). Enter N / your_specific_command:': 'N',
'If you are using mpi2 set MPI_REMOTE to 0 Set MPI_REMOTE to 0 / 1:': '0',
'Do you have MPI and Scalapack installed and intend to run ' \
'finegrained parallel? (This is usefull only for BIG cases ' \
'(50 atoms and more / unit cell) and you need to know details ' \
'about your installed mpi and fftw ) (y/n)': 'y',
}
no_qa = [
'You have the following mkl libraries in %s :' %
os.getenv('MKLROOT'),
"%s[ \t]*.*" % os.getenv('MPIF90'),
"%s[ \t]*.*" % os.getenv('F90'),
"%s[ \t]*.*" % os.getenv('CC'),
".*SRC_.*",
"Please enter the full path of the perl program:",
]
std_qa = {
r'S\s+Save and Quit[\s\n]+To change an item select option.[\s\n]+Selection:':
'S',
}
run_cmd_qa(cmd,
qanda,
no_qa=no_qa,
std_qa=std_qa,
log_all=True,
simple=True)
# post-configure patches
fn = os.path.join(self.cfg['start_dir'], 'parallel_options')
remote = self.cfg['remote']
try:
for line in fileinput.input(fn, inplace=1, backup='.orig.eb'):
if self.cfg['wien_mpirun']:
line = re.sub("(setenv WIEN_MPIRUN\s*).*",
r'\1 "%s"' % self.cfg['wien_mpirun'], line)
sys.stdout.write(line)
if remote:
f = open(fn, "a")
if remote == 'pbsssh':
extra = "set remote = pbsssh\n"
extra += "setenv PBSSSHENV 'LD_LIBRARY_PATH PATH'\n"
else:
self.log.error("Don't know how to patch %s for remote %s" %
(fn, remote))
f.write(extra)
f.close()
self.log.debug("Patched file %s: %s" % (fn, open(fn, 'r').read()))
except IOError, err:
self.log.error("Failed to patch %s: %s" % (fn, err))
class EB_XCrySDen(ConfigureMake):
"""Support for building/installing XCrySDen."""
def __init__(self, *args, **kwargs):
"""Initialisation of custom class variables for XCrySDen"""
super(EB_XCrySDen, self).__init__(*args, **kwargs)
self.tclroot = self.tclver = self.tkroot = self.tkver = 'UNKNOWN'
def configure_step(self):
"""
Check required dependencies, configure XCrySDen build by patching Make.sys file
and set make target and installation prefix.
"""
# check dependencies
deps = ["Mesa", "Tcl", "Tk"]
for dep in deps:
if not get_software_root(dep):
raise EasyBuildError("Module for dependency %s not loaded.", dep)
# copy template Make.sys to apply_patch
makesys_tpl_file = os.path.join("system", "Make.sys-shared")
makesys_file = "Make.sys"
try:
shutil.copy2(makesys_tpl_file, makesys_file)
except OSError, err:
raise EasyBuildError("Failed to copy %s: %s", makesys_tpl_file, err)
self.tclroot = get_software_root("Tcl")
self.tclver = '.'.join(get_software_version("Tcl").split('.')[0:2])
self.tkroot = get_software_root("Tk")
self.tkver = '.'.join(get_software_version("Tk").split('.')[0:2])
# patch Make.sys
settings = {
'CFLAGS': os.getenv('CFLAGS'),
'CC': os.getenv('CC'),
'FFLAGS': os.getenv('F90FLAGS'),
'FC': os.getenv('F90'),
'TCL_LIB': "-L%s/lib -ltcl%s" % (self.tclroot, self.tclver),
'TCL_INCDIR': "-I%s/include" % self.tclroot,
'TK_LIB': "-L%s/lib -ltk%s" % (self.tkroot, self.tkver),
'TK_INCDIR': "-I%s/include" % self.tkroot,
'GLU_LIB': "-L%s/lib -lGLU" % get_software_root("Mesa"),
'GL_LIB': "-L%s/lib -lGL" % get_software_root("Mesa"),
'GL_INCDIR': "-I%s/include" % get_software_root("Mesa"),
'FFTW3_LIB': "-L%s %s -L%s %s" % (os.getenv('FFTW_LIB_DIR'), os.getenv('LIBFFT'),
os.getenv('LAPACK_LIB_DIR'), os.getenv('LIBLAPACK_MT')),
'FFTW3_INCDIR': "-I%s" % os.getenv('FFTW_INC_DIR'),
'COMPILE_TCLTK': 'no',
'COMPILE_MESA': 'no',
'COMPILE_FFTW': 'no',
'COMPILE_MESCHACH': 'no'
}
for line in fileinput.input(makesys_file, inplace=1, backup='.orig'):
# set config parameters
for (k, v) in settings.items():
regexp = re.compile('^%s(\s+=).*'% k)
if regexp.search(line):
line = regexp.sub('%s\\1 %s' % (k, v), line)
# remove replaced key/value pairs
settings.pop(k)
sys.stdout.write(line)
f = open(makesys_file, "a")
# append remaining key/value pairs
for (k, v) in settings.items():
f.write("%s = %s\n" % (k, v))
f.close()
self.log.debug("Patched Make.sys: %s" % open(makesys_file, "r").read())
# set make target to 'xcrysden', such that dependencies are not downloaded/built
self.cfg.update('buildopts', 'xcrysden')
# set installation prefix
self.cfg.update('preinstallopts', 'prefix=%s' % self.installdir)
class EB_NCL(EasyBlock):
"""Support for building/installing NCL."""
def configure_step(self):
"""Configure build:
- create Makefile.ini using make and run ymake script to create config file
- patch config file with correct settings, and add missing config entries
- create config/Site.local file to avoid interactive install
- generate Makefile using config/ymkmf sciprt
-
"""
try:
os.chdir('config')
except OSError, err:
self.log.error("Failed to change to the 'config' dir: %s" % err)
cmd = "make -f Makefile.ini"
run_cmd(cmd, log_all=True, simple=True)
cmd = "./ymake -config $PWD"
run_cmd(cmd, log_all=True, simple=True)
# figure out name of config file
cfg_regexp = re.compile('^\s*SYSTEM_INCLUDE\s*=\s*"(.*)"\s*$', re.M)
f = open("Makefile", "r")
txt = f.read()
f.close()
cfg_filename = cfg_regexp.search(txt).group(1)
# adjust config file as needed
ctof_libs = ''
ifort = get_software_root('ifort')
if ifort:
if LooseVersion(get_software_version('ifort')) < LooseVersion('2011.4'):
ctof_libs = '-lm -L%s/lib/intel64 -lifcore -lifport' % ifort
else:
ctof_libs = '-lm -L%s/compiler/lib/intel64 -lifcore -lifport' % ifort
elif get_software_root('GCC'):
ctof_libs = '-lgfortran -lm'
macrodict = {
'CCompiler': os.getenv('CC'),
'FCompiler': os.getenv('F90'),
'CcOptions': '-ansi %s' % os.getenv('CFLAGS'),
'FcOptions': os.getenv('FFLAGS'),
'COptimizeFlag': os.getenv('CFLAGS'),
'FOptimizeFlag': os.getenv('FFLAGS'),
'ExtraSysLibraries': os.getenv('LDFLAGS'),
'CtoFLibraries': ctof_libs
}
# replace config entries that are already there
for line in fileinput.input(cfg_filename, inplace=1, backup='%s.orig' % cfg_filename):
for (key, val) in macrodict.items():
regexp = re.compile("(#define %s\s*).*" % key)
match = regexp.search(line)
if match:
line = "#define %s %s\n" % (key, val)
macrodict.pop(key)
sys.stdout.write(line)
# add remaining config entries
f = open(cfg_filename, "a")
for (key, val) in macrodict.items():
f.write("#define %s %s\n" % (key, val))
f.close()
f = open(cfg_filename, "r")
self.log.debug("Contents of %s: %s" % (cfg_filename, f.read()))
f.close()
# configure
try:
os.chdir(self.cfg['start_dir'])
except OSError, err:
self.log.error("Failed to change to the build dir %s: %s" % (self.cfg['start_dir'], err))
def build_step(self):
"""Custom build procedure for TensorFlow."""
# pre-create target installation directory
mkdir(os.path.join(self.installdir, self.pylibdir), parents=True)
binutils_root = get_software_root('binutils')
if binutils_root:
binutils_bin = os.path.join(binutils_root, 'bin')
else:
raise EasyBuildError(
"Failed to determine installation prefix for binutils")
gcc_root = get_software_root('GCCcore') or get_software_root('GCC')
if gcc_root:
gcc_lib64 = os.path.join(gcc_root, 'lib64')
gcc_ver = get_software_version('GCCcore') or get_software_version(
'GCC')
# figure out location of GCC include files
res = glob.glob(
os.path.join(gcc_root, 'lib', 'gcc', '*', gcc_ver, 'include'))
if res and len(res) == 1:
gcc_lib_inc = res[0]
else:
raise EasyBuildError(
"Failed to pinpoint location of GCC include files: %s",
res)
# make sure include-fixed directory is where we expect it to be
gcc_lib_inc_fixed = os.path.join(os.path.dirname(gcc_lib_inc),
'include-fixed')
if not os.path.exists(gcc_lib_inc_fixed):
raise EasyBuildError("Derived directory %s does not exist",
gcc_lib_inc_fixed)
# also check on location of include/c++/<gcc version> directory
gcc_cplusplus_inc = os.path.join(gcc_root, 'include', 'c++',
gcc_ver)
if not os.path.exists(gcc_cplusplus_inc):
raise EasyBuildError("Derived directory %s does not exist",
gcc_cplusplus_inc)
else:
raise EasyBuildError(
"Failed to determine installation prefix for GCC")
inc_paths = [gcc_lib_inc, gcc_lib_inc_fixed, gcc_cplusplus_inc]
lib_paths = [gcc_lib64]
cuda_root = get_software_root('CUDA')
if cuda_root:
inc_paths.append(os.path.join(cuda_root, 'include'))
lib_paths.append(os.path.join(cuda_root, 'lib64'))
# fix hardcoded locations of compilers & tools
cxx_inc_dir_lines = '\n'.join(r'cxx_builtin_include_directory: "%s"' %
resolve_path(p) for p in inc_paths)
cxx_inc_dir_lines_no_resolv_path = '\n'.join(
r'cxx_builtin_include_directory: "%s"' % p for p in inc_paths)
regex_subs = [
(r'-B/usr/bin/',
'-B%s/ %s' % (binutils_bin, ' '.join('-L%s/' % p
for p in lib_paths))),
(r'(cxx_builtin_include_directory:).*', ''),
(r'^toolchain {', 'toolchain {\n' + cxx_inc_dir_lines + '\n' +
cxx_inc_dir_lines_no_resolv_path),
]
for tool in [
'ar', 'cpp', 'dwp', 'gcc', 'gcov', 'ld', 'nm', 'objcopy',
'objdump', 'strip'
]:
path = which(tool)
if path:
regex_subs.append((os.path.join('/usr', 'bin', tool), path))
else:
raise EasyBuildError("Failed to determine path to '%s'", tool)
# -fPIE/-pie and -fPIC are not compatible, so patch out hardcoded occurences of -fPIE/-pie if -fPIC is used
if self.toolchain.options.get('pic', None):
regex_subs.extend([('-fPIE', '-fPIC'), ('"-pie"', '"-fPIC"')])
# patch all CROSSTOOL* scripts to fix hardcoding of locations of binutils/GCC binaries
for path, dirnames, filenames in os.walk(os.getcwd()):
for filename in filenames:
if filename.startswith('CROSSTOOL'):
full_path = os.path.join(path, filename)
self.log.info("Patching %s", full_path)
apply_regex_substitutions(full_path, regex_subs)
tmpdir = tempfile.mkdtemp(suffix='-bazel-build')
user_root_tmpdir = tempfile.mkdtemp(suffix='-user_root')
# compose "bazel build" command with all its options...
cmd = [
self.cfg['prebuildopts'], 'bazel',
'--output_base=%s' % tmpdir,
'--install_base=%s' % os.path.join(tmpdir, 'inst_base'),
'--output_user_root=%s' % user_root_tmpdir, 'build'
]
# build with optimization enabled
# cfr. https://docs.bazel.build/versions/master/user-manual.html#flag--compilation_mode
cmd.append('--compilation_mode=opt')
# select 'opt' config section (this is *not* the same as --compilation_mode=opt!)
# https://docs.bazel.build/versions/master/user-manual.html#flag--config
cmd.append('--config=opt')
# make Bazel print full command line + make it verbose on failures
# https://docs.bazel.build/versions/master/user-manual.html#flag--subcommands
# https://docs.bazel.build/versions/master/user-manual.html#flag--verbose_failures
cmd.extend(['--subcommands', '--verbose_failures'])
# limit the number of parallel jobs running simultaneously (useful on KNL)...
cmd.append('--jobs=%s' % self.cfg['parallel'])
if self.toolchain.options.get('pic', None):
cmd.append('--copt="-fPIC"')
# include install location of Python packages in $PYTHONPATH,
# and specify that value of $PYTHONPATH should be passed down into Bazel build environment;
# this is required to make sure that Python packages included as extensions are found at build time;
# see also https://github.com/tensorflow/tensorflow/issues/22395
pythonpath = os.getenv('PYTHONPATH', '')
env.setvar(
'PYTHONPATH', '%s:%s' %
(os.path.join(self.installdir, self.pylibdir), pythonpath))
cmd.append('--action_env=PYTHONPATH')
# use same configuration for both host and target programs, which can speed up the build
# only done when optarch is enabled, since this implicitely assumes that host and target platform are the same
# see https://docs.bazel.build/versions/master/guide.html#configurations
if self.toolchain.options.get('optarch'):
cmd.append('--distinct_host_configuration=false')
cmd.append(self.cfg['buildopts'])
if cuda_root:
cmd.append('--config=cuda')
# if mkl-dnn is listed as a dependency it is used. Otherwise downloaded if with_mkl_dnn is true
mkl_root = get_software_root('mkl-dnn')
if mkl_root:
cmd.extend(['--config=mkl'])
cmd.insert(0, "export TF_MKL_DOWNLOAD=0 &&")
cmd.insert(0, "export TF_MKL_ROOT=%s &&" % mkl_root)
elif self.cfg['with_mkl_dnn']:
# this makes TensorFlow use mkl-dnn (cfr. https://github.com/01org/mkl-dnn)
cmd.extend(['--config=mkl'])
cmd.insert(0, "export TF_MKL_DOWNLOAD=1 && ")
# specify target of the build command as last argument
cmd.append('//tensorflow/tools/pip_package:build_pip_package')
run_cmd(' '.join(cmd), log_all=True, simple=True, log_ok=True)
# run generated 'build_pip_package' script to build the .whl
cmd = "bazel-bin/tensorflow/tools/pip_package/build_pip_package %s" % self.builddir
run_cmd(cmd, log_all=True, simple=True, log_ok=True)
def configure_step(self):
"""Set DOLFIN-specific configure options and configure with CMake."""
shlib_ext = get_shared_lib_ext()
# compilers
self.cfg.update('configopts',
"-DCMAKE_C_COMPILER='%s' " % os.getenv('CC'))
self.cfg.update('configopts',
"-DCMAKE_CXX_COMPILER='%s' " % os.getenv('CXX'))
self.cfg.update('configopts',
"-DCMAKE_Fortran_COMPILER='%s' " % os.getenv('F90'))
# compiler flags
cflags = os.getenv('CFLAGS')
cxxflags = os.getenv('CXXFLAGS')
fflags = os.getenv('FFLAGS')
# fix for "SEEK_SET is #defined but must not be for the C++ binding of MPI. Include mpi.h before stdio.h"
if self.toolchain.mpi_family() in [
toolchain.INTELMPI, toolchain.MPICH, toolchain.MPICH2,
toolchain.MVAPICH2
]:
cflags += " -DMPICH_IGNORE_CXX_SEEK"
cxxflags += " -DMPICH_IGNORE_CXX_SEEK"
fflags += " -DMPICH_IGNORE_CXX_SEEK"
self.cfg.update('configopts', '-DCMAKE_C_FLAGS="%s"' % cflags)
self.cfg.update('configopts', '-DCMAKE_CXX_FLAGS="%s"' % cxxflags)
self.cfg.update('configopts', '-DCMAKE_Fortran_FLAGS="%s"' % fflags)
# run cmake in debug mode
self.cfg.update('configopts', '-DCMAKE_BUILD_TYPE=Debug')
# set correct compilers to be used at runtime
self.cfg.update('configopts', '-DMPI_C_COMPILER="$MPICC"')
self.cfg.update('configopts', '-DMPI_CXX_COMPILER="$MPICXX"')
# specify MPI library
self.cfg.update('configopts',
'-DMPI_COMPILER="%s"' % os.getenv('MPICC'))
if os.getenv('MPI_LIB_SHARED') and os.getenv('MPI_INC_DIR'):
self.cfg.update('configopts',
'-DMPI_LIBRARY="%s"' % os.getenv('MPI_LIB_SHARED'))
self.cfg.update(
'configopts',
'-DMPI_INCLUDE_PATH="%s"' % os.getenv('MPI_INC_DIR'))
else:
raise EasyBuildError(
"MPI_LIB_SHARED or MPI_INC_DIR not set, could not determine MPI-related paths."
)
# save config options to reuse them later (e.g. for sanity check commands)
self.saved_configopts = self.cfg['configopts']
# make sure that required dependencies are loaded
deps = [
'Boost', 'CGAL', 'MTL4', 'ParMETIS', 'PETSc', 'Python', 'SCOTCH',
'Sphinx', 'SLEPc', 'SuiteSparse', 'Trilinos', 'zlib'
]
# Armadillo was replaced by Eigen in v1.3
if LooseVersion(self.version) < LooseVersion('1.3'):
deps.append('Armadillo')
else:
deps.append('Eigen')
# UFC has been integrated into FFC in v1.4, cfr. https://bitbucket.org/fenics-project/ufc-deprecated
if LooseVersion(self.version) < LooseVersion('1.4'):
deps.append('UFC')
# PLY, petsc4py, slepc4py are required since v1.5
if LooseVersion(self.version) >= LooseVersion('1.5'):
deps.extend(['petsc4py', 'PLY', 'slepc4py'])
depsdict = {}
for dep in deps:
deproot = get_software_root(dep)
if not deproot:
raise EasyBuildError("Dependency %s not available.", dep)
else:
depsdict.update({dep: deproot})
# zlib
self.cfg.update(
'configopts', '-DZLIB_INCLUDE_DIR=%s' %
os.path.join(depsdict['zlib'], "include"))
self.cfg.update(
'configopts', '-DZLIB_LIBRARY=%s' %
os.path.join(depsdict['zlib'], "lib", "libz.a"))
# set correct openmp options
openmp = self.toolchain.get_flag('openmp')
self.cfg.update('configopts', '-DOpenMP_CXX_FLAGS="%s"' % openmp)
self.cfg.update('configopts', '-DOpenMP_C_FLAGS="%s"' % openmp)
# Boost config parameters
self.cfg.update('configopts',
"-DBOOST_INCLUDEDIR=%s/include" % depsdict['Boost'])
self.cfg.update('configopts',
"-DBoost_DEBUG=ON -DBOOST_ROOT=%s" % depsdict['Boost'])
self.boost_dir = depsdict['Boost']
# UFC and Armadillo config params
if 'UFC' in depsdict:
self.cfg.update('configopts', "-DUFC_DIR=%s" % depsdict['UFC'])
if 'Armadillo' in depsdict:
self.cfg.update('configopts',
"-DARMADILLO_DIR:PATH=%s " % depsdict['Armadillo'])
# Eigen config params
if 'Eigen' in depsdict:
self.cfg.update(
'configopts', "-DEIGEN3_INCLUDE_DIR=%s " %
os.path.join(depsdict['Eigen'], 'include'))
# specify Python paths
python = depsdict['Python']
pyver = '.'.join(get_software_version('Python').split('.')[:2])
self.cfg.update(
'configopts',
"-DPYTHON_INCLUDE_PATH=%s/include/python%s" % (python, pyver))
self.cfg.update(
'configopts', "-DPYTHON_LIBRARY=%s/lib/libpython%s.%s" %
(python, pyver, shlib_ext))
# SuiteSparse config params
suitesparse = depsdict['SuiteSparse']
umfpack_params = [
'-DUMFPACK_DIR="%(sp)s/UMFPACK"',
'-DUMFPACK_INCLUDE_DIRS="%(sp)s/UMFPACK/include;%(sp)s/UFconfig"',
'-DAMD_DIR="%(sp)s/UMFPACK"', '-DCHOLMOD_DIR="%(sp)s/CHOLMOD"',
'-DCHOLMOD_INCLUDE_DIRS="%(sp)s/CHOLMOD/include;%(sp)s/UFconfig"',
'-DUFCONFIG_DIR="%(sp)s/UFconfig"',
'-DCAMD_LIBRARY:PATH="%(sp)s/CAMD/lib/libcamd.a"',
'-DCCOLAMD_LIBRARY:PATH="%(sp)s/CCOLAMD/lib/libccolamd.a"',
'-DCOLAMD_LIBRARY:PATH="%(sp)s/COLAMD/lib/libcolamd.a"'
]
self.cfg.update('configopts',
' '.join(umfpack_params) % {'sp': suitesparse})
# ParMETIS and SCOTCH
self.cfg.update('configopts',
'-DPARMETIS_DIR="%s"' % depsdict['ParMETIS'])
self.cfg.update(
'configopts',
'-DSCOTCH_DIR="%s" -DSCOTCH_DEBUG:BOOL=ON' % depsdict['SCOTCH'])
# BLACS and LAPACK
self.cfg.update('configopts',
'-DBLAS_LIBRARIES:PATH="%s"' % os.getenv('LIBBLAS'))
self.cfg.update(
'configopts',
'-DLAPACK_LIBRARIES:PATH="%s"' % os.getenv('LIBLAPACK'))
# CGAL
self.cfg.update('configopts',
'-DCGAL_DIR:PATH="%s"' % depsdict['CGAL'])
# PETSc
# need to specify PETSC_ARCH explicitely (env var alone is not sufficient)
for env_var in ["PETSC_DIR", "PETSC_ARCH"]:
val = os.getenv(env_var)
if val:
self.cfg.update('configopts', '-D%s=%s' % (env_var, val))
# MTL4
self.cfg.update('configopts',
'-DMTL4_DIR:PATH="%s"' % depsdict['MTL4'])
# configure
out = super(EB_DOLFIN, self).configure_step()
# make sure that all optional packages are found
not_found_re = re.compile(
"The following optional packages could not be found")
if not_found_re.search(out):
raise EasyBuildError(
"Optional packages could not be found, this should not happen..."
)
# enable verbose build, so we have enough information if something goes wrong
self.cfg.update('buildopts', "VERBOSE=1")
def configure_step(self):
"""Custom configuration procedure for Quantum ESPRESSO."""
# compose list of DFLAGS (flag, value, keep_stuff)
# for guidelines, see include/defs.h.README in sources
dflags = []
repls = []
extra_libs = []
comp_fam_dflags = {
toolchain.INTELCOMP: '-D__INTEL',
toolchain.GCC: '-D__GFORTRAN -D__STD_F95',
}
comp_fam = self.toolchain.comp_family()
if comp_fam in comp_fam_dflags:
dflags.append(comp_fam_dflags[comp_fam])
else:
raise EasyBuildError(
"EasyBuild does not yet have support for QuantumESPRESSO with toolchain %s"
% comp_fam)
if self.toolchain.options.get('openmp', False) or self.cfg['hybrid']:
self.cfg.update('configopts', '--enable-openmp')
dflags.append(" -D__OPENMP")
if self.toolchain.options.get('usempi', None):
dflags.append('-D__MPI -D__PARA')
else:
self.cfg.update('configopts', '--disable-parallel')
if self.cfg['with_scalapack']:
dflags.append(" -D__SCALAPACK")
if self.toolchain.options.get('usempi', None):
if get_software_root("impi") and get_software_root("imkl"):
self.cfg.update('configopts', '--with-scalapack=intel')
else:
self.cfg.update('configopts', '--without-scalapack')
libxc = get_software_root("libxc")
if libxc:
libxc_v = get_software_version("libxc")
if LooseVersion(libxc_v) < LooseVersion("3.0.1"):
raise EasyBuildError("Must use libxc >= 3.0.1")
dflags.append(" -D__LIBXC")
repls.append(
('IFLAGS', '-I%s' % os.path.join(libxc, 'include'), True))
extra_libs.append(" -lxcf90 -lxc")
hdf5 = get_software_root("HDF5")
if hdf5:
self.cfg.update('configopts', '--with-hdf5=%s' % hdf5)
dflags.append(" -D__HDF5")
hdf5_lib_repl = '-L%s/lib -lhdf5hl_fortran -lhdf5_hl -lhdf5_fortran -lhdf5 -lsz -lz -ldl -lm' % hdf5
repls.append(('HDF5_LIB', hdf5_lib_repl, False))
elpa = get_software_root("ELPA")
if elpa:
if not self.cfg['with_scalapack']:
raise EasyBuildError(
"ELPA requires ScaLAPACK but 'with_scalapack' is set to False"
)
elpa_v = get_software_version("ELPA")
if LooseVersion(self.version) >= LooseVersion("6"):
elpa_min_ver = "2016.11.001.pre"
dflags.append('-D__ELPA_2016')
else:
elpa_min_ver = "2015"
dflags.append('-D__ELPA_2015 -D__ELPA')
if LooseVersion(elpa_v) < LooseVersion(elpa_min_ver):
raise EasyBuildError("QuantumESPRESSO %s needs ELPA to be " +
"version %s or newer" %
(self.version, elpa_min_ver))
if self.toolchain.options.get('openmp', False):
elpa_include = 'elpa_openmp-%s' % elpa_v
elpa_lib = 'libelpa_openmp.a'
else:
elpa_include = 'elpa-%s' % elpa_v
elpa_lib = 'libelpa.a'
elpa_include = os.path.join(elpa, 'include', elpa_include)
repls.append(
('IFLAGS', '-I%s' % os.path.join(elpa_include, 'modules'),
True))
self.cfg.update('configopts',
'--with-elpa-include=%s' % elpa_include)
elpa_lib = os.path.join(elpa, 'lib', elpa_lib)
self.cfg.update('configopts', '--with-elpa-lib=%s' % elpa_lib)
if comp_fam == toolchain.INTELCOMP:
# set preprocessor command (-E to stop after preprocessing, -C to preserve comments)
cpp = "%s -E -C" % os.getenv('CC')
repls.append(('CPP', cpp, False))
env.setvar('CPP', cpp)
# also define $FCCPP, but do *not* include -C (comments should not be preserved when preprocessing Fortran)
env.setvar('FCCPP', "%s -E" % os.getenv('CC'))
if comp_fam == toolchain.INTELCOMP:
# Intel compiler must have -assume byterecl (see install/configure)
repls.append(('F90FLAGS', '-fpp -assume byterecl', True))
repls.append(('FFLAGS', '-assume byterecl', True))
elif comp_fam == toolchain.GCC:
repls.append(('F90FLAGS', '-cpp', True))
super(EB_QuantumESPRESSO, self).configure_step()
if self.toolchain.options.get('openmp', False):
libfft = os.getenv('LIBFFT_MT')
else:
libfft = os.getenv('LIBFFT')
if libfft:
if "fftw3" in libfft:
dflags.append('-D__FFTW3')
else:
dflags.append('-D__FFTW')
env.setvar('FFTW_LIBS', libfft)
if get_software_root('ACML'):
dflags.append('-D__ACML')
if self.cfg['with_ace']:
dflags.append(" -D__EXX_ACE")
# always include -w to supress warnings
dflags.append('-w')
repls.append(('DFLAGS', ' '.join(dflags), False))
# complete C/Fortran compiler and LD flags
if self.toolchain.options.get('openmp', False) or self.cfg['hybrid']:
repls.append(('LDFLAGS', self.toolchain.get_flag('openmp'), True))
repls.append(
('(?:C|F90|F)FLAGS', self.toolchain.get_flag('openmp'), True))
# obtain library settings
libs = []
num_libs = ['BLAS', 'LAPACK', 'FFT']
if self.cfg['with_scalapack']:
num_libs.extend(['SCALAPACK'])
for lib in num_libs:
if self.toolchain.options.get('openmp', False):
val = os.getenv('LIB%s_MT' % lib)
else:
val = os.getenv('LIB%s' % lib)
if lib == 'SCALAPACK' and elpa:
val = ' '.join([elpa_lib, val])
repls.append(('%s_LIBS' % lib, val, False))
libs.append(val)
libs = ' '.join(libs)
repls.append(('BLAS_LIBS_SWITCH', 'external', False))
repls.append(('LAPACK_LIBS_SWITCH', 'external', False))
repls.append(
('LD_LIBS', ' '.join(extra_libs + [os.getenv('LIBS')]), False))
# Do not use external FoX.
# FoX starts to be used in 6.2 and they use a patched version that
# is newer than FoX 4.1.2 which is the latest release.
# Ake Sandgren, 20180712
if get_software_root('FoX'):
raise EasyBuildError(
"Found FoX external module, QuantumESPRESSO" +
"must use the version they include with the source.")
self.log.debug("List of replacements to perform: %s" % repls)
if LooseVersion(self.version) >= LooseVersion("6"):
make_ext = '.inc'
else:
make_ext = '.sys'
# patch make.sys file
fn = os.path.join(self.cfg['start_dir'], 'make' + make_ext)
try:
for line in fileinput.input(fn, inplace=1, backup='.orig.eb'):
for (k, v, keep) in repls:
# need to use [ \t]* instead of \s*, because vars may be undefined as empty,
# and we don't want to include newlines
if keep:
line = re.sub(r"^(%s\s*=[ \t]*)(.*)$" % k,
r"\1\2 %s" % v, line)
else:
line = re.sub(r"^(%s\s*=[ \t]*).*$" % k, r"\1%s" % v,
line)
# fix preprocessing directives for .f90 files in make.sys if required
if LooseVersion(self.version) < LooseVersion("6.0"):
if comp_fam == toolchain.GCC:
line = re.sub(
r"^\t\$\(MPIF90\) \$\(F90FLAGS\) -c \$<",
"\t$(CPP) -C $(CPPFLAGS) $< -o $*.F90\n" +
"\t$(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o", line)
sys.stdout.write(line)
except IOError as err:
raise EasyBuildError("Failed to patch %s: %s", fn, err)
self.log.debug("Contents of patched %s: %s" %
(fn, open(fn, "r").read()))
# patch default make.sys for wannier
if LooseVersion(self.version) >= LooseVersion("5"):
fn = os.path.join(self.cfg['start_dir'], 'install',
'make_wannier90' + make_ext)
else:
fn = os.path.join(self.cfg['start_dir'], 'plugins', 'install',
'make_wannier90.sys')
try:
for line in fileinput.input(fn, inplace=1, backup='.orig.eb'):
line = re.sub(r"^(LIBS\s*=\s*).*", r"\1%s" % libs, line)
sys.stdout.write(line)
except IOError as err:
raise EasyBuildError("Failed to patch %s: %s", fn, err)
self.log.debug("Contents of patched %s: %s" %
(fn, open(fn, "r").read()))
# patch Makefile of want plugin
wantprefix = 'want-'
wantdirs = [
d for d in os.listdir(self.builddir) if d.startswith(wantprefix)
]
if len(wantdirs) > 1:
raise EasyBuildError(
"Found more than one directory with %s prefix, help!",
wantprefix)
if len(wantdirs) != 0:
wantdir = os.path.join(self.builddir, wantdirs[0])
make_sys_in_path = None
cand_paths = [
os.path.join('conf', 'make.sys.in'),
os.path.join('config', 'make.sys.in')
]
for path in cand_paths:
full_path = os.path.join(wantdir, path)
if os.path.exists(full_path):
make_sys_in_path = full_path
break
if make_sys_in_path is None:
raise EasyBuildError(
"Failed to find make.sys.in in want directory %s, paths considered: %s",
wantdir, ', '.join(cand_paths))
try:
for line in fileinput.input(make_sys_in_path,
inplace=1,
backup='.orig.eb'):
# fix preprocessing directives for .f90 files in make.sys if required
if comp_fam == toolchain.GCC:
line = re.sub(
"@f90rule@",
"$(CPP) -C $(CPPFLAGS) $< -o $*.F90\n" +
"\t$(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o", line)
sys.stdout.write(line)
except IOError as err:
raise EasyBuildError("Failed to patch %s: %s", fn, err)
# move non-espresso directories to where they're expected and create symlinks
try:
dirnames = [
d for d in os.listdir(self.builddir)
if d not in [self.install_subdir, 'd3q-latest']
]
targetdir = os.path.join(self.builddir, self.install_subdir)
for dirname in dirnames:
shutil.move(os.path.join(self.builddir, dirname),
os.path.join(targetdir, dirname))
self.log.info("Moved %s into %s" % (dirname, targetdir))
dirname_head = dirname.split('-')[0]
# Handle the case where the directory is preceded by 'qe-'
if dirname_head == 'qe':
dirname_head = dirname.split('-')[1]
linkname = None
if dirname_head == 'sax':
linkname = 'SaX'
if dirname_head == 'wannier90':
linkname = 'W90'
elif dirname_head in [
'd3q', 'gipaw', 'plumed', 'want', 'yambo'
]:
linkname = dirname_head.upper()
if linkname:
os.symlink(os.path.join(targetdir, dirname),
os.path.join(targetdir, linkname))
except OSError as err:
raise EasyBuildError("Failed to move non-espresso directories: %s",
err)
def configure_common(self):
"""Common configuration for all toolchains"""
# openmp introduces 2 major differences
# -automatic is default: -noautomatic -auto-scalar
# some mem-bandwidth optimisation
if self.cfg['type'] == 'psmp':
self.openmp = self.toolchain.get_flag('openmp')
# determine which opt flags to use
if self.cfg['typeopt']:
optflags = 'OPT'
regflags = 'OPT2'
else:
optflags = 'NOOPT'
regflags = 'NOOPT'
# make sure a MPI-2 able MPI lib is used
mpi2libs = ['impi', 'MVAPICH2', 'OpenMPI']
mpi2 = False
for mpi2lib in mpi2libs:
if get_software_root(mpi2lib):
mpi2 = True
else:
self.log.debug("MPI-2 supporting MPI library %s not loaded.")
if not mpi2:
self.log.error("CP2K needs MPI-2, no known MPI-2 supporting library loaded?")
options = {
'CC': os.getenv('MPICC'),
'CPP': '',
'FC': '%s %s' % (os.getenv('MPIF90'), self.openmp),
'LD': '%s %s' % (os.getenv('MPIF90'), self.openmp),
'AR': 'ar -r',
'CPPFLAGS': '',
'FPIC': self.fpic,
'DEBUG': self.debug,
'FCFLAGS': '$(FCFLAGS%s)' % optflags,
'FCFLAGS2': '$(FCFLAGS%s)' % regflags,
'CFLAGS': ' %s %s $(FPIC) $(DEBUG) %s ' % (os.getenv('EBVARCPPFLAGS'),
os.getenv('EBVARLDFLAGS'),
self.cfg['extracflags']),
'DFLAGS': ' -D__parallel -D__BLACS -D__SCALAPACK -D__FFTSG %s' % self.cfg['extradflags'],
'LIBS': os.getenv('LIBS'),
'FCFLAGSNOOPT': '$(DFLAGS) $(CFLAGS) -O0 $(FREE) $(FPIC) $(DEBUG)',
'FCFLAGSOPT': '-O2 $(FREE) $(SAFE) $(FPIC) $(DEBUG)',
'FCFLAGSOPT2': '-O1 $(FREE) $(SAFE) $(FPIC) $(DEBUG)'
}
libint = get_software_root('LibInt')
if libint:
options['DFLAGS'] += ' -D__LIBINT'
libintcompiler = "%s %s" % (os.getenv('CC'), os.getenv('CFLAGS'))
# Build libint-wrapper, if required
libint_wrapper = ''
# required for old versions of GCC
if not self.compilerISO_C_BINDING:
options['DFLAGS'] += ' -D__HAS_NO_ISO_C_BINDING'
# determine path for libint_tools dir
libinttools_paths = ['libint_tools', 'tools/hfx_tools/libint_tools']
libinttools_path = None
for path in libinttools_paths:
path = os.path.join(self.cfg['start_dir'], path)
if os.path.isdir(path):
libinttools_path = path
os.chdir(libinttools_path)
if not libinttools_path:
self.log.error("No libinttools dir found")
# build libint wrapper
cmd = "%s -c libint_cpp_wrapper.cpp -I%s/include" % (libintcompiler, libint)
if not run_cmd(cmd, log_all=True, simple=True):
self.log.error("Building the libint wrapper failed")
libint_wrapper = '%s/libint_cpp_wrapper.o' % libinttools_path
# determine LibInt libraries based on major version number
libint_maj_ver = get_software_version('LibInt').split('.')[0]
if libint_maj_ver == '1':
libint_libs = "$(LIBINTLIB)/libderiv.a $(LIBINTLIB)/libint.a $(LIBINTLIB)/libr12.a"
elif libint_maj_ver == '2':
libint_libs = "$(LIBINTLIB)/libint2.a"
else:
self.log.error("Don't know how to handle libint version %s" % libint_maj_ver)
self.log.info("Using LibInt version %s" % (libint_maj_ver))
options['LIBINTLIB'] = '%s/lib' % libint
options['LIBS'] += ' %s -lstdc++ %s' % (libint_libs, libint_wrapper)
else:
# throw a warning, since CP2K without LibInt doesn't make much sense
self.log.warning("LibInt module not loaded, so building without LibInt support")
libxc = get_software_root('libxc')
if libxc:
cur_libxc_version = get_software_version('libxc')
if LooseVersion(cur_libxc_version) < LooseVersion(LIBXC_MIN_VERSION):
self.log.error("CP2K only works with libxc v%s (or later)" % LIBXC_MIN_VERSION)
options['DFLAGS'] += ' -D__LIBXC2'
if LooseVersion(cur_libxc_version) >= LooseVersion('2.2'):
options['LIBS'] += ' -L%s/lib -lxcf90 -lxc' % libxc
else:
options['LIBS'] += ' -L%s/lib -lxc' % libxc
self.log.info("Using Libxc-%s" % cur_libxc_version)
else:
self.log.info("libxc module not loaded, so building without libxc support")
return options
def configure_step(self):
"""Set DOLFIN-specific configure options and configure with CMake."""
shlib_ext = get_shared_lib_ext()
# compilers
self.cfg.update('configopts', "-DCMAKE_C_COMPILER='%s' " % os.getenv('CC'))
self.cfg.update('configopts', "-DCMAKE_CXX_COMPILER='%s' " % os.getenv('CXX'))
self.cfg.update('configopts', "-DCMAKE_Fortran_COMPILER='%s' " % os.getenv('F90'))
# compiler flags
cflags = os.getenv('CFLAGS')
cxxflags = os.getenv('CXXFLAGS')
fflags = os.getenv('FFLAGS')
# fix for "SEEK_SET is #defined but must not be for the C++ binding of MPI. Include mpi.h before stdio.h"
if self.toolchain.mpi_family() in [toolchain.INTELMPI, toolchain.MPICH, toolchain.MPICH2, toolchain.MVAPICH2]:
cflags += " -DMPICH_IGNORE_CXX_SEEK"
cxxflags += " -DMPICH_IGNORE_CXX_SEEK"
fflags += " -DMPICH_IGNORE_CXX_SEEK"
self.cfg.update('configopts', '-DCMAKE_C_FLAGS="%s"' % cflags)
self.cfg.update('configopts', '-DCMAKE_CXX_FLAGS="%s"' % cxxflags)
self.cfg.update('configopts', '-DCMAKE_Fortran_FLAGS="%s"' % fflags)
# run cmake in debug mode
self.cfg.update('configopts', '-DCMAKE_BUILD_TYPE=Debug')
# set correct compilers to be used at runtime
self.cfg.update('configopts', '-DMPI_C_COMPILER="$MPICC"')
self.cfg.update('configopts', '-DMPI_CXX_COMPILER="$MPICXX"')
# specify MPI library
self.cfg.update('configopts', '-DMPI_COMPILER="%s"' % os.getenv('MPICC'))
if os.getenv('MPI_LIB_SHARED') and os.getenv('MPI_INC_DIR'):
self.cfg.update('configopts', '-DMPI_LIBRARY="%s"' % os.getenv('MPI_LIB_SHARED'))
self.cfg.update('configopts', '-DMPI_INCLUDE_PATH="%s"' % os.getenv('MPI_INC_DIR'))
else:
raise EasyBuildError("MPI_LIB_SHARED or MPI_INC_DIR not set, could not determine MPI-related paths.")
# save config options to reuse them later (e.g. for sanity check commands)
self.saved_configopts = self.cfg['configopts']
self.get_deps()
# zlib
self.cfg.update('configopts', '-DZLIB_INCLUDE_DIR=%s' % os.path.join(self.depsdict['zlib'], "include"))
self.cfg.update('configopts', '-DZLIB_LIBRARY=%s' % os.path.join(self.depsdict['zlib'], "lib", "libz.a"))
# set correct openmp options
openmp = self.toolchain.get_flag('openmp')
self.cfg.update('configopts', '-DOpenMP_CXX_FLAGS="%s"' % openmp)
self.cfg.update('configopts', '-DOpenMP_C_FLAGS="%s"' % openmp)
# Boost config parameters
self.cfg.update('configopts', "-DBOOST_INCLUDEDIR=%s/include" % self.depsdict['Boost'])
self.cfg.update('configopts', "-DBoost_DEBUG=ON -DBOOST_ROOT=%s" % self.depsdict['Boost'])
# UFC and Armadillo config params
if 'UFC' in self.depsdict:
self.cfg.update('configopts', "-DUFC_DIR=%s" % self.depsdict['UFC'])
if 'Armadillo' in self.depsdict:
self.cfg.update('configopts', "-DARMADILLO_DIR:PATH=%s " % self.depsdict['Armadillo'])
# Eigen config params
if 'Eigen' in self.depsdict:
self.cfg.update('configopts', "-DEIGEN3_INCLUDE_DIR=%s " % os.path.join(self.depsdict['Eigen'], 'include'))
# specify Python paths
(outtxt, _) = run_cmd("which python", log_all=True)
# Check if the scipy stack includes the interpreter
python_in_scipy = re.search("SciPy-Stack",outtxt)
if python_in_scipy:
python = self.depsdict['SciPy-Stack']
(outtxt, _) = run_cmd("python --version 2>&1 | awk '{print $2}'", log_all=True)
pyver = '.'.join(outtxt.split('.')[:2])
else:
python = self.depsdict['Python']
pyver = '.'.join(get_software_version('Python').split('.')[:2])
self.cfg.update('configopts', "-DPYTHON_INCLUDE_PATH=%s/include/python%s" % (python, pyver))
if pyver.split('.')[0] == '2':
self.cfg.update('configopts', "-DPYTHON_LIBRARY=%s/lib/libpython%s.%s" % (python, pyver, shlib_ext))
else:
self.cfg.update('configopts', "-DPYTHON_LIBRARY=%s/lib/libpython%sm.%s" % (python, pyver, shlib_ext))
# SuiteSparse config params
suitesparse = self.depsdict['SuiteSparse']
umfpack_params = [
'-DUMFPACK_DIR="%(sp)s/UMFPACK"',
'-DUMFPACK_INCLUDE_DIRS="%(sp)s/UMFPACK/include;%(sp)s/UFconfig"',
'-DAMD_DIR="%(sp)s/UMFPACK"',
'-DCHOLMOD_DIR="%(sp)s/CHOLMOD"',
'-DCHOLMOD_INCLUDE_DIRS="%(sp)s/CHOLMOD/include;%(sp)s/UFconfig"',
'-DUFCONFIG_DIR="%(sp)s/UFconfig"',
'-DCAMD_LIBRARY:PATH="%(sp)s/CAMD/lib/libcamd.a"',
'-DCCOLAMD_LIBRARY:PATH="%(sp)s/CCOLAMD/lib/libccolamd.a"',
'-DCOLAMD_LIBRARY:PATH="%(sp)s/COLAMD/lib/libcolamd.a"'
]
self.cfg.update('configopts', ' '.join(umfpack_params) % {'sp':suitesparse})
# ParMETIS and SCOTCH
if 'ParMETIS' in self.depsdict:
self.cfg.update('configopts', '-DPARMETIS_DIR="%s"' % self.depsdict['ParMETIS'])
elif 'PETSc' in self.depsdict:
# We'll try our luck and see if PETSc has ParMETIS included
self.cfg.update('configopts', '-DPARMETIS_DIR="%s"' % self.depsdict['PETSc'])
self.cfg.update('configopts', '-DSCOTCH_DIR="%s" -DSCOTCH_DEBUG:BOOL=ON' % self.depsdict['SCOTCH'])
# BLACS and LAPACK
self.cfg.update('configopts', '-DBLAS_LIBRARIES:PATH="%s"' % os.getenv('LIBBLAS'))
self.cfg.update('configopts', '-DLAPACK_LIBRARIES:PATH="%s"' % os.getenv('LIBLAPACK'))
# CGAL
self.cfg.update('configopts', '-DCGAL_DIR:PATH="%s"' % self.depsdict['CGAL'])
if 'PETSc' in self.depsdict:
# PETSc
# need to specify PETSC_ARCH explicitely (env var alone is not sufficient)
for env_var in ["PETSC_DIR", "PETSC_ARCH"]:
val = os.getenv(env_var)
if val:
self.cfg.update('configopts', '-D%s=%s' % (env_var, val))
if 'MTL4' in self.depsdict:
# MTL4
self.cfg.update('configopts', '-DMTL4_DIR:PATH="%s"' % self.depsdict['MTL4'])
# configure
out = super(EB_DOLFIN, self).configure_step()
# make sure that all optional packages are found
not_found_re = re.compile("The following optional packages could not be found")
if not_found_re.search(out):
raise EasyBuildError("Optional packages could not be found, this should not happen...")
# enable verbose build, so we have enough information if something goes wrong
self.cfg.update('buildopts', "VERBOSE=1")
def configure_step(self):
"""Configure build:
- set required environment variables (for netCDF, JasPer)
- patch compile script and ungrib Makefile for non-default install paths of WRF and JasPer
- run configure script and figure how to select desired build option
- patch configure.wps file afterwards to fix 'serial compiler' setting
"""
# netCDF dependency check + setting env vars (NETCDF, NETCDFF)
set_netcdf_env_vars(self.log)
# WRF dependency check
wrf = get_software_root('WRF')
if wrf:
wrfdir = os.path.join(wrf,
det_wrf_subdir(get_software_version('WRF')))
else:
raise EasyBuildError("WRF module not loaded?")
# patch compile script so that WRF is found
self.compile_script = "compile"
regex_subs = [(r"^(\s*set\s*WRF_DIR_PRE\s*=\s*)\${DEV_TOP}(.*)$",
r"\1%s\2" % wrfdir)]
apply_regex_substitutions(self.compile_script, regex_subs)
# libpng dependency check
libpng = get_software_root('libpng')
zlib = get_software_root('zlib')
if libpng:
paths = [libpng]
if zlib:
paths.insert(0, zlib)
libpnginc = ' '.join(
['-I%s' % os.path.join(path, 'include') for path in paths])
libpnglib = ' '.join(
['-L%s' % os.path.join(path, 'lib') for path in paths])
else:
# define these as empty, assume that libpng will be available via OS (e.g. due to --filter-deps=libpng)
libpnglib = ""
libpnginc = ""
# JasPer dependency check + setting env vars
jasper = get_software_root('JasPer')
if jasper:
env.setvar('JASPERINC', os.path.join(jasper, "include"))
jasperlibdir = os.path.join(jasper, "lib")
env.setvar('JASPERLIB', jasperlibdir)
jasperlib = "-L%s" % jasperlibdir
else:
raise EasyBuildError("JasPer module not loaded?")
# patch ungrib Makefile so that JasPer is found
jasperlibs = "%s -ljasper %s -lpng" % (jasperlib, libpnglib)
regex_subs = [
(r"^(\s*-L\.\s*-l\$\(LIBTARGET\))(\s*;.*)$",
r"\1 %s\2" % jasperlibs),
(r"^(\s*\$\(COMPRESSION_LIBS\))(\s*;.*)$",
r"\1 %s\2" % jasperlibs),
]
apply_regex_substitutions(os.path.join('ungrib', 'src', 'Makefile'),
regex_subs)
# patch arch/Config.pl script, so that run_cmd_qa receives all output to answer questions
patch_perl_script_autoflush(os.path.join("arch", "Config.pl"))
# configure
# determine build type option to look for
self.comp_fam = self.toolchain.comp_family()
build_type_option = None
if LooseVersion(self.version) >= LooseVersion("3.4"):
knownbuildtypes = {'smpar': 'serial', 'dmpar': 'dmpar'}
if self.comp_fam == toolchain.INTELCOMP: # @UndefinedVariable
build_type_option = " Linux x86_64, Intel compiler"
elif self.comp_fam == toolchain.GCC: # @UndefinedVariable
build_type_option = "Linux x86_64 g95 compiler"
else:
raise EasyBuildError(
"Don't know how to figure out build type to select.")
else:
knownbuildtypes = {'smpar': 'serial', 'dmpar': 'DM parallel'}
if self.comp_fam == toolchain.INTELCOMP: # @UndefinedVariable
build_type_option = "PC Linux x86_64, Intel compiler"
elif self.comp_fam == toolchain.GCC: # @UndefinedVariable
build_type_option = "PC Linux x86_64, gfortran compiler,"
knownbuildtypes['dmpar'] = knownbuildtypes['dmpar'].upper()
else:
raise EasyBuildError(
"Don't know how to figure out build type to select.")
# check and fetch selected build type
bt = self.cfg['buildtype']
if bt not in knownbuildtypes.keys():
raise EasyBuildError(
"Unknown build type: '%s'. Supported build types: %s", bt,
knownbuildtypes.keys())
# fetch option number based on build type option and selected build type
build_type_question = "\s*(?P<nr>[0-9]+).\s*%s\s*\(?%s\)?\s*\n" % (
build_type_option, knownbuildtypes[bt])
cmd = "./configure"
qa = {}
no_qa = [".*compiler is.*"]
std_qa = {
# named group in match will be used to construct answer
r"%s(.*\n)*Enter selection\s*\[[0-9]+-[0-9]+\]\s*:" % build_type_question:
"%(nr)s",
}
run_cmd_qa(cmd,
qa,
no_qa=no_qa,
std_qa=std_qa,
log_all=True,
simple=True)
# make sure correct compilers and compiler flags are being used
comps = {
'SCC': "%s -I$(JASPERINC) %s" % (os.getenv('CC'), libpnginc),
'SFC': os.getenv('F90'),
'DM_FC': os.getenv('MPIF90'),
'DM_CC': os.getenv('MPICC'),
'FC': os.getenv('MPIF90'),
'CC': os.getenv('MPICC'),
}
regex_subs = [(r"^(%s\s*=\s*).*$" % key, r"\1 %s" % val)
for (key, val) in comps.items()]
apply_regex_substitutions('configure.wps', regex_subs)
def prepare_step(self):
"""Custom prepare step for Tau: check required dependencies and collect information on them."""
super(EB_TAU, self).prepare_step()
# install prefixes for selected backends
self.backend_opts = {'tau': ''}
for backend_name, dep in KNOWN_BACKENDS.items():
root = get_software_root(dep)
if backend_name in self.cfg['extra_backends']:
if root:
self.backend_opts[backend_name] = "-%s=%s" % (backend_name,
root)
else:
raise EasyBuildError(
"%s is listed in extra_backends, but not available as a dependency",
dep)
elif root:
raise EasyBuildError(
"%s included as dependency, but '%s' not in extra_backends",
dep, backend_name)
# make sure Scalasca v1.x is used as a dependency (if it's there)
if 'scalasca' in self.backend_opts and get_software_version(
'Scalasca').split('.')[0] != '1':
raise EasyBuildError(
"Scalasca v1.x must be used when scalasca backend is enabled")
# determine values for compiler flags to use
known_compilers = {
toolchain.CLANGGCC: ['clang', 'clang++', 'gfortran'],
toolchain.GCC: ['gcc', 'g++', 'gfortran'],
toolchain.INTELCOMP: ['icc', 'icpc', 'intel'],
}
comp_fam = self.toolchain.comp_family()
if comp_fam in known_compilers:
self.cc, self.cxx, self.fortran = known_compilers[comp_fam]
# determine values for MPI flags
self.mpi_inc_dir, self.mpi_lib_dir = os.getenv(
'MPI_INC_DIR'), os.getenv('MPI_LIB_DIR')
# determine value for optional packages option template
self.opt_pkgs_opts = ''
for dep, opt in [('PAPI', 'papi'), ('PDT', 'pdt'),
('binutils', 'bfd')]:
root = get_software_root(dep)
if root:
self.opt_pkgs_opts += ' -%s=%s' % (opt, root)
# determine list of labels, based on selected (extra) backends, variants and optional packages
self.variant_labels = []
backend_labels = [
'', '-epilog-scalasca-trace', '-scorep', '-vampirtrace-trace'
]
for backend, backend_label in zip(
['tau'] + sorted(KNOWN_BACKENDS.keys()), backend_labels):
if backend in ['tau'] + self.cfg['extra_backends']:
for pref, suff in [('-mpi', ''), ('', '-openmp-opari'),
('-mpi', '-openmp-opari')]:
variant_label = 'tau'
# For non-GCC builds, the compiler name is encoded in the variant
if self.cxx and self.cxx != 'g++':
variant_label += '-' + self.cxx
if get_software_root('PAPI'):
variant_label += '-papi'
variant_label += pref
if get_software_root('PDT'):
variant_label += '-pdt'
variant_label += suff + backend_label
self.variant_labels.append(variant_label)
# create install directory and make sure it does not get cleaned up again in the install step;
# the first configure iteration already puts things in place in the install directory,
# so that shouldn't get cleaned up afterwards...
self.log.info(
"Creating install dir %s before starting configure-build-install iterations",
self.installdir)
super(EB_TAU, self).make_installdir()
def configure_step(self):
"""Configure GAMESS-US build via provided interactive 'config' script."""
# machine type
platform_name = get_platform_name()
x86_64_linux_re = re.compile('^x86_64-.*$')
if x86_64_linux_re.match(platform_name):
machinetype = "linux64"
else:
raise EasyBuildError("Build target %s currently unsupported", platform_name)
# compiler config
comp_fam = self.toolchain.comp_family()
fortran_comp, fortran_ver = None, None
if comp_fam == toolchain.INTELCOMP:
fortran_comp = 'ifort'
(out, _) = run_cmd("ifort -v", simple=False)
res = re.search(r"^ifort version ([0-9]+)\.[0-9.]+$", out)
if res:
fortran_ver = res.group(1)
else:
raise EasyBuildError("Failed to determine ifort major version number")
elif comp_fam == toolchain.GCC:
fortran_comp = 'gfortran'
fortran_ver = '.'.join(get_software_version('GCC').split('.')[:2])
else:
raise EasyBuildError("Compiler family '%s' currently unsupported.", comp_fam)
# math library config
known_mathlibs = ['imkl', 'OpenBLAS', 'ATLAS', 'ACML']
mathlib, mathlib_root = None, None
for mathlib in known_mathlibs:
mathlib_root = get_software_root(mathlib)
if mathlib_root is not None:
break
if mathlib_root is None:
raise EasyBuildError("None of the known math libraries (%s) available, giving up.", known_mathlibs)
if mathlib == 'imkl':
mathlib = 'mkl'
mathlib_root = os.path.join(mathlib_root, 'mkl')
else:
mathlib = mathlib.lower()
# verify selected DDI communication layer
known_ddi_comms = ['mpi', 'mixed', 'shmem', 'sockets']
if not self.cfg['ddi_comm'] in known_ddi_comms:
raise EasyBuildError("Unsupported DDI communication layer specified (known: %s): %s",
known_ddi_comms, self.cfg['ddi_comm'])
# MPI library config
mpilib, mpilib_root, mpilib_path = None, None, None
if self.cfg['ddi_comm'] == 'mpi':
known_mpilibs = ['impi', 'OpenMPI', 'MVAPICH2', 'MPICH2']
for mpilib in known_mpilibs:
mpilib_root = get_software_root(mpilib)
if mpilib_root is not None:
break
if mpilib_root is None:
raise EasyBuildError("None of the known MPI libraries (%s) available, giving up.", known_mpilibs)
mpilib_path = mpilib_root
if mpilib == 'impi':
mpilib_path = os.path.join(mpilib_root, 'intel64')
else:
mpilib = mpilib.lower()
# run interactive 'config' script to generate install.info file
cmd = "%(preconfigopts)s ./config %(configopts)s" % {
'preconfigopts': self.cfg['preconfigopts'],
'configopts': self.cfg['configopts'],
}
qa = {
"After the new window is open, please hit <return> to go on.": '',
"please enter your target machine name: ": machinetype,
"Version? [00] ": self.version,
"Please enter your choice of FORTRAN: ": fortran_comp,
"hit <return> to continue to the math library setup.": '',
"MKL pathname? ": mathlib_root,
"MKL version (or 'skip')? ": 'skip',
"please hit <return> to compile the GAMESS source code activator": '',
"please hit <return> to set up your network for Linux clusters.": '',
"communication library ('sockets' or 'mpi')? ": self.cfg['ddi_comm'],
"Enter MPI library (impi, mvapich2, mpt, sockets):": mpilib,
"Please enter your %s's location: " % mpilib: mpilib_root,
"Do you want to try LIBCCHEM? (yes/no): ": 'no',
"Enter full path to OpenBLAS libraries (without 'lib' subdirectory):": mathlib_root,
}
stdqa = {
r"GAMESS directory\? \[.*\] ": self.builddir,
r"GAMESS build directory\? \[.*\] ": self.installdir, # building in install directory
r"Enter only the main version number, such as .*\nVersion\? ": fortran_ver,
r"gfortran version.\nPlease enter only the first decimal place, such as .*:": fortran_ver,
"Enter your choice of 'mkl' or .* 'none': ": mathlib,
}
run_cmd_qa(cmd, qa=qa, std_qa=stdqa, log_all=True, simple=True)
self.log.debug("Contents of install.info:\n%s" % read_file(os.path.join(self.builddir, 'install.info')))
# patch hardcoded settings in rungms to use values specified in easyconfig file
rungms = os.path.join(self.builddir, 'rungms')
extra_gmspath_lines = "set ERICFMT=$GMSPATH/auxdata/ericfmt.dat\nset MCPPATH=$GMSPATH/auxdata/MCP\n"
try:
for line in fileinput.input(rungms, inplace=1, backup='.orig'):
line = re.sub(r"^(\s*set\s*TARGET)=.*", r"\1=%s" % self.cfg['ddi_comm'], line)
line = re.sub(r"^(\s*set\s*GMSPATH)=.*", r"\1=%s\n%s" % (self.installdir, extra_gmspath_lines), line)
line = re.sub(r"(null\) set VERNO)=.*", r"\1=%s" % self.version, line)
line = re.sub(r"^(\s*set DDI_MPI_CHOICE)=.*", r"\1=%s" % mpilib, line)
line = re.sub(r"^(\s*set DDI_MPI_ROOT)=.*%s.*" % mpilib.lower(), r"\1=%s" % mpilib_path, line)
line = re.sub(r"^(\s*set GA_MPI_ROOT)=.*%s.*" % mpilib.lower(), r"\1=%s" % mpilib_path, line)
# comment out all adjustments to $LD_LIBRARY_PATH that involves hardcoded paths
line = re.sub(r"^(\s*)(setenv\s*LD_LIBRARY_PATH\s*/.*)", r"\1#\2", line)
if self.cfg['scratch_dir']:
line = re.sub(r"^(\s*set\s*SCR)=.*", r"\1=%s" % self.cfg['scratch_dir'], line)
line = re.sub(r"^(\s*set\s*USERSCR)=.*", r"\1=%s" % self.cfg['scratch_dir'], line)
sys.stdout.write(line)
except IOError, err:
raise EasyBuildError("Failed to patch %s: %s", rungms, err)
def install_step(self):
"""Install by running install command."""
default_cuda_version = self.cfg['default_cuda_version']
if default_cuda_version is None:
module_cuda_version_full = get_software_version('CUDA')
if module_cuda_version_full is not None:
default_cuda_version = '.'.join(
module_cuda_version_full.split('.')[:2])
else:
error_msg = "A default CUDA version is needed for installation of NVHPC. "
error_msg += "It can not be determined automatically and needs to be added manually. "
error_msg += "You can edit the easyconfig file, "
error_msg += "or use 'eb --try-amend=default_cuda_version=<version>'."
raise EasyBuildError(error_msg)
# Parse default_compute_capability from different sources (CLI has priority)
ec_default_compute_capability = self.cfg['cuda_compute_capabilities']
cfg_default_compute_capability = build_option(
'cuda_compute_capabilities')
if cfg_default_compute_capability is not None:
default_compute_capability = cfg_default_compute_capability
elif ec_default_compute_capability and ec_default_compute_capability is not None:
default_compute_capability = ec_default_compute_capability
else:
error_msg = "A default Compute Capability is needed for installation of NVHPC."
error_msg += "Please provide it either in the easyconfig file like 'cuda_compute_capabilities=\"7.0\"',"
error_msg += "or use 'eb --cuda-compute-capabilities=7.0' from the command line."
raise EasyBuildError(error_msg)
# Extract first element of default_compute_capability list, if it is a list
if isinstance(default_compute_capability, list):
_before_default_compute_capability = default_compute_capability
default_compute_capability = _before_default_compute_capability[0]
warning_msg = "Replaced list of compute capabilities {} ".format(
_before_default_compute_capability)
warning_msg += "with first element of list {}".format(
default_compute_capability)
print_warning(warning_msg)
# Remove dot-divider for CC; error out if it is not a string
if isinstance(default_compute_capability, str):
default_compute_capability = default_compute_capability.replace(
'.', '')
else:
raise EasyBuildError(
"Unexpected non-string value encountered for compute capability: %s",
default_compute_capability)
nvhpc_env_vars = {
'NVHPC_INSTALL_DIR': self.installdir,
'NVHPC_SILENT': 'true',
'NVHPC_DEFAULT_CUDA': str(default_cuda_version), # 10.2, 11.0
'NVHPC_STDPAR_CUDACC':
str(default_compute_capability), # 70, 80; single value, no list!
}
cmd = "%s ./install" % ' '.join(
['%s=%s' % x for x in sorted(nvhpc_env_vars.items())])
run_cmd(cmd, log_all=True, simple=True)
# make sure localrc uses GCC in PATH, not always the system GCC, and does not use a system g77 but gfortran
install_abs_subdir = os.path.join(self.installdir,
self.nvhpc_install_subdir)
compilers_subdir = os.path.join(install_abs_subdir, "compilers")
makelocalrc_filename = os.path.join(compilers_subdir, "bin",
"makelocalrc")
for line in fileinput.input(makelocalrc_filename,
inplace='1',
backup='.orig'):
line = re.sub(r"^PATH=/", r"#PATH=/", line)
sys.stdout.write(line)
cmd = "%s -x %s -g77 /" % (makelocalrc_filename, compilers_subdir)
run_cmd(cmd, log_all=True, simple=True)
# If an OS libnuma is NOT found, makelocalrc creates symbolic links to libpgnuma.so
# If we use the EB libnuma, delete those symbolic links to ensure they are not used
if get_software_root("numactl"):
for filename in ["libnuma.so", "libnuma.so.1"]:
path = os.path.join(compilers_subdir, "lib", filename)
if os.path.islink(path):
os.remove(path)
# install (or update) siterc file to make NVHPC consider $LIBRARY_PATH
siterc_path = os.path.join(compilers_subdir, 'bin', 'siterc')
write_file(siterc_path, SITERC_LIBRARY_PATH, append=True)
self.log.info(
"Appended instructions to pick up $LIBRARY_PATH to siterc file at %s: %s",
siterc_path, SITERC_LIBRARY_PATH)
# The cuda nvvp tar file has broken permissions
adjust_permissions(self.installdir,
stat.S_IWUSR,
add=True,
onlydirs=True)
def configure_step(self):
"""Configure OpenFOAM build by setting appropriate environment variables."""
# compiler & compiler flags
comp_fam = self.toolchain.comp_family()
extra_flags = ''
if comp_fam == toolchain.GCC: # @UndefinedVariable
self.wm_compiler = 'Gcc'
if get_software_version('GCC') >= LooseVersion('4.8'):
# make sure non-gold version of ld is used, since OpenFOAM requires it
# see http://www.openfoam.org/mantisbt/view.php?id=685
extra_flags = '-fuse-ld=bfd'
# older versions of OpenFOAM-Extend require -fpermissive
if 'extend' in self.name.lower() and LooseVersion(
self.version) < LooseVersion('2.0'):
extra_flags += ' -fpermissive'
elif comp_fam == toolchain.INTELCOMP: # @UndefinedVariable
self.wm_compiler = 'Icc'
# make sure -no-prec-div is used with Intel compilers
extra_flags = '-no-prec-div'
else:
raise EasyBuildError(
"Unknown compiler family, don't know how to set WM_COMPILER")
for env_var in ['CFLAGS', 'CXXFLAGS']:
env.setvar(env_var,
"%s %s" % (os.environ.get(env_var, ''), extra_flags))
# patch out hardcoding of WM_* environment variables
# for example, replace 'export WM_COMPILER=Gcc' with ': ${WM_COMPILER:=Gcc}; export WM_COMPILER'
for script in [
os.path.join(self.builddir, self.openfoamdir, x)
for x in ['etc/bashrc', 'etc/cshrc']
]:
self.log.debug("Patching out hardcoded $WM_* env vars in %s",
script)
# disable any third party stuff, we use EB controlled builds
regex_subs = [(r"^(setenv|export) WM_THIRD_PARTY_USE_.*[ =].*$",
r"# \g<0>")]
WM_env_var = ['WM_COMPILER', 'WM_MPLIB', 'WM_THIRD_PARTY_DIR']
# OpenFOAM >= 3.0.0 can use 64 bit integers
if 'extend' not in self.name.lower() and LooseVersion(
self.version) >= LooseVersion('3.0'):
WM_env_var.append('WM_LABEL_SIZE')
for env_var in WM_env_var:
regex_subs.append(
(r"^(setenv|export) (?P<var>%s)[ =](?P<val>.*)$" % env_var,
r": ${\g<var>:=\g<val>}; export \g<var>"))
apply_regex_substitutions(script, regex_subs)
# inject compiler variables into wmake/rules files
ldirs = glob.glob(
os.path.join(self.builddir, self.openfoamdir, 'wmake', 'rules',
'linux*'))
langs = ['c', 'c++']
suffixes = ['', 'Opt']
wmake_rules_files = [
os.path.join(ldir, lang + suff) for ldir in ldirs for lang in langs
for suff in suffixes
]
mpicc = os.environ['MPICC']
mpicxx = os.environ['MPICXX']
cc_seq = os.environ.get('CC_SEQ', os.environ['CC'])
cxx_seq = os.environ.get('CXX_SEQ', os.environ['CXX'])
if self.toolchain.mpi_family() == toolchain.OPENMPI:
# no -cc/-cxx flags supported in OpenMPI compiler wrappers
c_comp_cmd = 'OMPI_CC="%s" %s' % (cc_seq, mpicc)
cxx_comp_cmd = 'OMPI_CXX="%s" %s' % (cxx_seq, mpicxx)
else:
# -cc/-cxx should work for all MPICH-based MPIs (including Intel MPI)
c_comp_cmd = '%s -cc="%s"' % (mpicc, cc_seq)
cxx_comp_cmd = '%s -cxx="%s"' % (mpicxx, cxx_seq)
comp_vars = {
# specify MPI compiler wrappers and compiler commands + sequential compiler that should be used by them
'cc': c_comp_cmd,
'CC': cxx_comp_cmd,
'cOPT': os.environ['CFLAGS'],
'c++OPT': os.environ['CXXFLAGS'],
}
for wmake_rules_file in wmake_rules_files:
fullpath = os.path.join(self.builddir, self.openfoamdir,
wmake_rules_file)
self.log.debug("Patching compiler variables in %s", fullpath)
regex_subs = []
for comp_var, newval in comp_vars.items():
regex_subs.append((r"^(%s\s*=\s*).*$" % re.escape(comp_var),
r"\1%s" % newval))
apply_regex_substitutions(fullpath, regex_subs)
# enable verbose build for debug purposes
# starting with openfoam-extend 3.2, PS1 also needs to be set
env.setvar("FOAM_VERBOSE", '1')
# installation directory
env.setvar("FOAM_INST_DIR", self.installdir)
# third party directory
self.thrdpartydir = "ThirdParty-%s" % self.version
# only if third party stuff is actually installed
if os.path.exists(self.thrdpartydir):
os.symlink(os.path.join("..", self.thrdpartydir),
self.thrdpartydir)
env.setvar("WM_THIRD_PARTY_DIR",
os.path.join(self.installdir, self.thrdpartydir))
env.setvar("WM_COMPILER", self.wm_compiler)
# set to an MPI unknown by OpenFOAM, since we're handling the MPI settings ourselves (via mpicc, etc.)
# Note: this name must contain 'MPI' so the MPI version of the Pstream library is built (cf src/Pstream/Allwmake)
self.wm_mplib = "EASYBUILDMPI"
env.setvar("WM_MPLIB", self.wm_mplib)
# parallel build spec
env.setvar("WM_NCOMPPROCS", str(self.cfg['parallel']))
# OpenFOAM >= 3.0.0 can use 64 bit integers
if 'extend' not in self.name.lower() and LooseVersion(
self.version) >= LooseVersion('3.0'):
if self.toolchain.options['i8']:
env.setvar("WM_LABEL_SIZE", '64')
else:
env.setvar("WM_LABEL_SIZE", '32')
# make sure lib/include dirs for dependencies are found
openfoam_extend_v3 = 'extend' in self.name.lower() and LooseVersion(
self.version) >= LooseVersion('3.0')
if LooseVersion(
self.version) < LooseVersion("2") or openfoam_extend_v3:
self.log.debug("List of deps: %s" % self.cfg.dependencies())
for dep in self.cfg.dependencies():
dep_name = dep['name'].upper(),
dep_root = get_software_root(dep['name'])
env.setvar("%s_SYSTEM" % dep_name, "1")
dep_vars = {
"%s_DIR": "%s",
"%s_BIN_DIR": "%s/bin",
"%s_LIB_DIR": "%s/lib",
"%s_INCLUDE_DIR": "%s/include",
}
for var, val in dep_vars.iteritems():
env.setvar(var % dep_name, val % dep_root)
else:
for depend in ['SCOTCH', 'METIS', 'CGAL', 'Paraview']:
dependloc = get_software_root(depend)
if dependloc:
if depend == 'CGAL' and get_software_root('Boost'):
env.setvar("CGAL_ROOT", dependloc)
env.setvar("BOOST_ROOT", get_software_root('Boost'))
else:
env.setvar("%s_ROOT" % depend.upper(), dependloc)
def configure_step(self):
"""Custom configure step for jaxlib."""
super(EB_jaxlib, self).configure_step()
binutils_root = get_software_root('binutils')
if not binutils_root:
raise EasyBuildError(
"Failed to determine installation prefix for binutils")
config_env_vars = {
# This is the binutils bin folder: https://github.com/tensorflow/tensorflow/issues/39263
'GCC_HOST_COMPILER_PREFIX': os.path.join(binutils_root, 'bin'),
}
# Collect options for the build script
# Used only by the build script
# C++ flags are set through copt below
options = ['--target_cpu_features=default']
# Passed directly to bazel
bazel_startup_options = [
'--output_user_root=%s' %
tempfile.mkdtemp(suffix='-bazel', dir=self.builddir),
]
# Passed to the build command of bazel
bazel_options = [
'--jobs=%s' % self.cfg['parallel'],
'--subcommands',
'--action_env=PYTHONPATH',
'--action_env=EBPYTHONPREFIXES',
]
if self.toolchain.options.get('debug', None):
bazel_options.extend(['--strip=never', '--copt="-Og"'])
# Add optimization flags set by EasyBuild each as a separate option
bazel_options.extend(
['--copt=%s' % i for i in os.environ['CXXFLAGS'].split(' ')])
cuda_root = get_software_root('CUDA')
if cuda_root:
cudnn_root = get_software_root('cuDNN')
if not cudnn_root:
raise EasyBuildError(
'For CUDA-enabled builds cuDNN is also required')
cuda_version = '.'.join(
get_software_version('CUDA').split('.')[:2]) # maj.minor
cudnn_version = '.'.join(
get_software_version('cuDNN').split('.')
[:3]) # maj.minor.patch
options.extend([
'--enable_cuda',
'--cuda_path=' + cuda_root,
'--cuda_compute_capabilities=' +
self.cfg.get_cuda_cc_template_value(
'cuda_compute_capabilities'),
'--cuda_version=' + cuda_version,
'--cudnn_path=' + cudnn_root,
'--cudnn_version=' + cudnn_version,
])
if LooseVersion(self.version) >= LooseVersion('0.1.70'):
nccl_root = get_software_root('NCCL')
if nccl_root:
options.append('--enable_nccl')
else:
options.append('--noenable_nccl')
config_env_vars['GCC_HOST_COMPILER_PATH'] = which(os.getenv('CC'))
else:
options.append('--noenable_cuda')
if self.cfg['use_mkl_dnn']:
options.append('--enable_mkl_dnn')
else:
options.append('--noenable_mkl_dnn')
# Prepend to buildopts so users can overwrite this
self.cfg['buildopts'] = ' '.join(options + [
'--bazel_startup_options="%s"' % i for i in bazel_startup_options
] + ['--bazel_options="%s"' % i
for i in bazel_options] + [self.cfg['buildopts']])
for key, val in sorted(config_env_vars.items()):
env.setvar(key, val)
# Print output of build at the end
apply_regex_substitutions(
'build/build.py',
[(r' shell\(command\)', ' print(shell(command))')])
def configure_step(self):
"""Custom configuration procedure for TensorFlow."""
tmpdir = tempfile.mkdtemp(suffix='-bazel-configure')
# filter out paths from CPATH and LIBRARY_PATH. This is needed since bazel will pull some dependencies that
# might conflict with dependencies on the system and/or installed with EB. For example: protobuf
path_filter = self.cfg['path_filter']
if path_filter:
self.log.info(
"Filtering $CPATH and $LIBRARY_PATH with path filter %s",
path_filter)
for var in ['CPATH', 'LIBRARY_PATH']:
path = os.getenv(var).split(os.pathsep)
self.log.info("$%s old value was %s" % (var, path))
filtered_path = os.pathsep.join(
[p for fil in path_filter for p in path if fil not in p])
env.setvar(var, filtered_path)
wrapper_dir = os.path.join(tmpdir, 'bin')
use_wrapper = False
if self.toolchain.comp_family() == toolchain.INTELCOMP:
# put wrappers for Intel C/C++ compilers in place (required to make sure license server is found)
# cfr. https://github.com/bazelbuild/bazel/issues/663
for compiler in ('icc', 'icpc'):
self.write_wrapper(wrapper_dir, compiler, 'NOT-USED-WITH-ICC')
use_wrapper = True
use_mpi = self.toolchain.options.get('usempi', False)
mpi_home = ''
if use_mpi:
impi_root = get_software_root('impi')
if impi_root:
# put wrappers for Intel MPI compiler wrappers in place
# (required to make sure license server and I_MPI_ROOT are found)
for compiler in (os.getenv('MPICC'), os.getenv('MPICXX')):
self.write_wrapper(wrapper_dir, compiler,
os.getenv('I_MPI_ROOT'))
use_wrapper = True
# set correct value for MPI_HOME
mpi_home = os.path.join(impi_root, 'intel64')
else:
self.log.debug("MPI module name: %s",
self.toolchain.MPI_MODULE_NAME[0])
mpi_home = get_software_root(self.toolchain.MPI_MODULE_NAME[0])
self.log.debug("Derived value for MPI_HOME: %s", mpi_home)
if use_wrapper:
env.setvar('PATH',
os.pathsep.join([wrapper_dir,
os.getenv('PATH')]))
self.prepare_python()
self.handle_jemalloc()
cuda_root = get_software_root('CUDA')
cudnn_root = get_software_root('cuDNN')
opencl_root = get_software_root('OpenCL')
tensorrt_root = get_software_root('TensorRT')
nccl_root = get_software_root('NCCL')
config_env_vars = {
'CC_OPT_FLAGS': os.getenv('CXXFLAGS'),
'MPI_HOME': mpi_home,
'PYTHON_BIN_PATH': self.python_cmd,
'PYTHON_LIB_PATH': os.path.join(self.installdir, self.pylibdir),
'TF_CUDA_CLANG': '0',
'TF_ENABLE_XLA': '0', # XLA JIT support
'TF_NEED_CUDA': ('0', '1')[bool(cuda_root)],
'TF_NEED_GCP': '0', # Google Cloud Platform
'TF_NEED_GDR': '0',
'TF_NEED_HDFS': '0', # Hadoop File System
'TF_NEED_JEMALLOC': ('0', '1')[self.cfg['with_jemalloc']],
'TF_NEED_MPI': ('0', '1')[bool(use_mpi)],
'TF_NEED_OPENCL': ('0', '1')[bool(opencl_root)],
'TF_NEED_OPENCL_SYCL': '0',
'TF_NEED_S3': '0', # Amazon S3 File System
'TF_NEED_VERBS': '0',
'TF_NEED_TENSORRT': ('0', '1')[bool(tensorrt_root)],
'TF_NEED_AWS': '0', # Amazon AWS Platform
'TF_NEED_KAFKA': '0', # Amazon Kafka Platform
}
if cuda_root:
config_env_vars.update({
'CUDA_TOOLKIT_PATH':
cuda_root,
'GCC_HOST_COMPILER_PATH':
which(os.getenv('CC')),
'TF_CUDA_COMPUTE_CAPABILITIES':
','.join(self.cfg['cuda_compute_capabilities']),
'TF_CUDA_VERSION':
get_software_version('CUDA'),
})
if cudnn_root:
config_env_vars.update({
'CUDNN_INSTALL_PATH':
cudnn_root,
'TF_CUDNN_VERSION':
get_software_version('cuDNN'),
})
else:
raise EasyBuildError(
"TensorFlow has a strict dependency on cuDNN if CUDA is enabled"
)
if nccl_root:
nccl_version = get_software_version('NCCL')
config_env_vars.update({
'NCCL_INSTALL_PATH': nccl_root,
})
else:
nccl_version = '1.3' # Use simple downloadable version
config_env_vars.update({
'TF_NCCL_VERSION': nccl_version,
})
for (key, val) in sorted(config_env_vars.items()):
env.setvar(key, val)
# patch configure.py (called by configure script) to avoid that Bazel abuses $HOME/.cache/bazel
regex_subs = [(r"(run_shell\(\['bazel')",
r"\1, '--output_base=%s', '--install_base=%s'" %
(tmpdir, os.path.join(tmpdir, 'inst_base')))]
apply_regex_substitutions('configure.py', regex_subs)
cmd = self.cfg['preconfigopts'] + './configure ' + self.cfg[
'configopts']
run_cmd(cmd, log_all=True, simple=True)
def configure_step(self):
"""Configure WIEN2k build by patching siteconfig_lapw script and running it."""
self.cfgscript = "siteconfig_lapw"
# patch config file first
# toolchain-dependent values
comp_answer = None
if self.toolchain.comp_family(
) == toolchain.INTELCOMP: # @UndefinedVariable
if get_software_root('icc'):
intelver = get_software_version('icc')
elif get_software_root('intel-compilers'):
intelver = get_software_version('intel-compilers')
if LooseVersion(intelver) >= LooseVersion("2011"):
if LooseVersion(self.version) < LooseVersion("17"):
comp_answer = 'I' # Linux (Intel ifort 12.0 compiler + mkl )
else:
comp_answer = 'LI' # Linux (Intel ifort compiler (12.0 or later)+mkl+intelmpi))
else:
comp_answer = "K1" # Linux (Intel ifort 11.1 compiler + mkl )
elif self.toolchain.comp_family(
) == toolchain.GCC: # @UndefinedVariable
if LooseVersion(self.version) < LooseVersion("17"):
comp_answer = 'V' # Linux (gfortran compiler + gotolib)
else:
comp_answer = 'LG' # Linux (gfortran compiler + OpenBlas)
else:
raise EasyBuildError(
"Failed to determine toolchain-dependent answers.")
# libraries
liblapack = os.getenv('LIBLAPACK_MT').replace('static', 'dynamic')
libscalapack = os.getenv('LIBSCALAPACK_MT').replace(
'static', 'dynamic')
rlibs = "%s %s" % (liblapack, self.toolchain.get_flag('openmp'))
rplibs = [libscalapack, liblapack]
fftwver = get_software_version('FFTW')
if fftwver:
suff = ''
if LooseVersion(fftwver) >= LooseVersion("3"):
suff = '3'
rplibs.insert(0,
"-lfftw%(suff)s_mpi -lfftw%(suff)s" % {'suff': suff})
else:
rplibs.append(os.getenv('LIBFFT'))
rplibs = ' '.join(rplibs)
vars = {
'FC': '%s' % os.getenv('F90'),
'FOPT': '%s' % os.getenv('FFLAGS'),
'MPF': '%s' % os.getenv('MPIF90'),
'FPOPT': '%s' % os.getenv('FFLAGS'),
'CC': os.getenv('CC'),
'LDFLAGS': '$(FOPT) %s ' % os.getenv('LDFLAGS'),
'R_LIBS': rlibs, # libraries for 'real' (not 'complex') binary
'RP_LIBS': rplibs, # libraries for 'real' parallel binary
'MPIRUN': '',
}
for line in fileinput.input(self.cfgscript, inplace=1, backup='.orig'):
# set config parameters
for (key, val) in vars.items():
regexp = re.compile('^([a-z0-9]+):%s:(.*)' % key)
res = regexp.search(line)
if res:
# we need to exclude the lines with 'current', otherwise we break the script
if not res.group(1) == "current":
if 'OPT' in key:
# append instead of replace
line = regexp.sub(
'\\1:%s:%s %s' % (key, res.group(2), val),
line)
else:
line = regexp.sub('\\1:%s:%s' % (key, val), line)
# avoid exit code > 0 at end of configuration
line = re.sub(r'(\s+)exit 1', '\\1exit 0', line)
sys.stdout.write(line)
# set correct compilers
env.setvar('bin', os.getcwd())
dc = {
'COMPILERC': os.getenv('CC'),
'COMPILER': os.getenv('F90'),
'COMPILERP': os.getenv('MPIF90'),
}
if LooseVersion(self.version) < LooseVersion("17"):
for (key, val) in dc.items():
write_file(key, val)
else:
dc['cc'] = dc.pop('COMPILERC')
dc['fortran'] = dc.pop('COMPILER')
dc['parallel'] = dc.pop('COMPILERP')
write_file('WIEN2k_COMPILER',
'\n'.join(['%s:%s' % (k, v) for k, v in dc.items()]))
# configure with patched configure script
self.log.debug('%s part I (configure)' % self.cfgscript)
if LooseVersion(self.version) >= LooseVersion('21'):
perlroot = get_software_root('Perl')
if perlroot is None:
raise EasyBuildError(
"Perl is a required dependency of WIEN2k as of version 21")
self.perlbin = os.path.join(perlroot, 'bin', 'perl')
else:
self.perlbin = ''
cmd = "./%s" % self.cfgscript
qanda = {
'Press RETURN to continue': '',
'Your compiler:': '',
'Hit Enter to continue': '',
'Remote shell (default is ssh) =': '',
'Remote copy (default is scp) =': '',
'and you need to know details about your installed mpi ..) (y/n)':
'y',
'Q to quit Selection:': 'Q',
'A Compile all programs (suggested) Q Quit Selection:': 'Q',
'Please enter the full path of the perl program: ': self.perlbin,
'continue or stop (c/s)': 'c',
'(like taskset -c). Enter N / your_specific_command:': 'N',
}
if LooseVersion(self.version) >= LooseVersion("13"):
fftw_root = get_software_root('FFTW')
if fftw_root:
fftw_maj = get_software_version('FFTW').split('.')[0]
fftw_spec = 'FFTW%s' % fftw_maj
else:
raise EasyBuildError("Required FFTW dependency is missing")
qanda.update({
') Selection:':
comp_answer,
'Shared Memory Architecture? (y/N):':
'N',
'Set MPI_REMOTE to 0 / 1:':
'0',
'You need to KNOW details about your installed MPI and FFTW ) (y/n)':
'y',
'Do you want to use FFTW (recommended, but for sequential code not required)? (Y,n):':
'y',
'Please specify whether you want to use FFTW3 (default) or FFTW2 (FFTW3 / FFTW2):':
fftw_spec,
'Please specify the ROOT-path of your FFTW installation (like /opt/fftw3):':
fftw_root,
'is this correct? enter Y (default) or n:':
'Y',
})
libxcroot = get_software_root('libxc')
if LooseVersion(self.version) < LooseVersion("17"):
libxcstr1 = ' before'
libxcstr3 = ''
elif LooseVersion(self.version) > LooseVersion("19"):
libxcstr1 = ' - usually not needed'
libxcstr3 = 'root-'
else:
libxcstr1 = ''
libxcstr3 = ''
libxcquestion1 = 'LIBXC (that you have installed%s)? (y,N):' % libxcstr1
libxcquestion2 = 'Do you want to automatically search for LIBXC installations? (Y,n):'
libxcquestion3 = 'Please enter the %sdirectory of your LIBXC-installation!:' % libxcstr3
libxcquestion4 = 'Please enter the lib-directory of your LIBXC-installation (usually lib or lib64)!:'
libxcquestion5 = 'LIBXC (usually not needed, ONLY for experts who want to play with different DFT options. '
libxcquestion5 += 'It must have been installed before)? (y,N):'
if libxcroot:
qanda.update({
libxcquestion1: 'y',
libxcquestion2: 'n',
libxcquestion3: libxcroot,
libxcquestion4: 'lib',
libxcquestion5: 'y',
})
else:
qanda.update({
libxcquestion1: 'N',
libxcquestion5: 'N',
})
if LooseVersion(self.version) >= LooseVersion("17"):
scalapack_libs = os.getenv('LIBSCALAPACK').split()
scalapack = next(
(lib[2:] for lib in scalapack_libs if 'scalapack' in lib),
'scalapack')
blacs = next(
(lib[2:] for lib in scalapack_libs if 'blacs' in lib),
'openblas')
qanda.update({
'You need to KNOW details about your installed MPI, ELPA, and FFTW ) (y/N)':
'y',
'Do you want to use a present ScaLAPACK installation? (Y,n):':
'y',
'Do you want to use the MKL version of ScaLAPACK? (Y,n):':
'n', # we set it ourselves below
'Do you use Intel MPI? (Y,n):':
'y',
'Is this correct? (Y,n):':
'y',
'Please specify the target architecture of your ScaLAPACK libraries (e.g. intel64)!:':
'',
'ScaLAPACK root:':
os.getenv('MKLROOT') or os.getenv('EBROOTSCALAPACK'),
'ScaLAPACK library:':
scalapack,
'BLACS root:':
os.getenv('MKLROOT') or os.getenv('EBROOTOPENBLAS'),
'BLACS library:':
blacs,
'Please enter your choice of additional libraries!:':
'',
'Do you want to use a present FFTW installation? (Y,n):':
'y',
'Please specify the path of your FFTW installation (like /opt/fftw3/) '
'or accept present choice (enter):':
fftw_root,
'Please specify the target achitecture of your FFTW library (e.g. lib64) '
'or accept present choice (enter):':
'',
'Do you want to automatically search for FFTW installations? (Y,n):':
'n',
'Please specify the ROOT-path of your FFTW installation (like /opt/fftw3/) '
'or accept present choice (enter):':
fftw_root,
'Is this correct? enter Y (default) or n:':
'Y',
'Please specify the name of your FFTW library or accept present choice (enter):':
'',
'or accept the recommendations (Enter - default)!:':
'',
# the temporary directory is hardcoded into execution scripts and must exist at runtime
'Please enter the full path to your temporary directory:':
'/tmp',
})
std_qa = {}
elparoot = get_software_root('ELPA')
if elparoot:
apply_regex_substitutions(
self.cfgscript,
[(r'cat elpahelp2$', 'cat -n elpahelp2')])
elpa_dict = {
'root':
elparoot,
'version':
get_software_version('ELPA'),
'variant':
'elpa_openmp'
if self.toolchain.get_flag('openmp') else 'elpa'
}
elpa_dir = "%(root)s/include/%(variant)s-%(version)s" % elpa_dict
std_qa.update({
r".*(?P<number>[0-9]+)\t%s\n(.*\n)*" % elpa_dir:
"%(number)s",
})
qanda.update({
'Do you want to use ELPA? (y,N):':
'y',
'Do you want to automatically search for ELPA installations? (Y,n):':
'n',
'Please specify the ROOT-path of your ELPA installation (like /usr/local/elpa/) '
'or accept present path (Enter):':
elparoot,
'Please specify the lib-directory of your ELPA installation (e.g. lib or lib64)!:':
'lib',
'Please specify the lib-directory of your ELPA installation (e.g. lib or lib64):':
'lib',
'Please specify the name of your installed ELPA library (e.g. elpa or elpa_openmp)!:':
elpa_dict['variant'],
'Please specify the name of your installed ELPA library (e.g. elpa or elpa_openmp):':
elpa_dict['variant'],
})
else:
qanda.update({'Do you want to use ELPA? (y,N):': 'n'})
else:
qanda.update({
'compiler) Selection:':
comp_answer,
'Shared Memory Architecture? (y/n):':
'n',
'If you are using mpi2 set MPI_REMOTE to 0 Set MPI_REMOTE to 0 / 1:':
'0',
'Do you have MPI and Scalapack installed and intend to run '
'finegrained parallel? (This is usefull only for BIG cases '
'(50 atoms and more / unit cell) and you need to know details '
'about your installed mpi and fftw ) (y/n)':
'y',
})
no_qa = [
'You have the following mkl libraries in %s :' %
os.getenv('MKLROOT'),
"%s[ \t]*.*" % os.getenv('MPIF90'),
"%s[ \t]*.*" % os.getenv('F90'),
"%s[ \t]*.*" % os.getenv('CC'),
".*SRC_.*",
]
std_qa.update({
r'S\s+Save and Quit[\s\n]+To change an item select option.[\s\n]+Selection:':
'S',
'Recommended setting for parallel f90 compiler: .* Current selection: Your compiler:':
os.getenv('MPIF90'),
r'process or you can change single items in "Compiling Options".[\s\n]+Selection:':
'S',
r'A\s+Compile all programs (suggested)[\s\n]+Q\s*Quit[\s\n]+Selection:':
'Q',
})
run_cmd_qa(cmd,
qanda,
no_qa=no_qa,
std_qa=std_qa,
log_all=True,
simple=True)
# post-configure patches
parallel_options = {}
parallel_options_fp = os.path.join(self.cfg['start_dir'],
'parallel_options')
if self.cfg['wien_mpirun']:
parallel_options.update({'WIEN_MPIRUN': self.cfg['wien_mpirun']})
if self.cfg['taskset'] is None:
self.cfg['taskset'] = 'no'
parallel_options.update({'TASKSET': self.cfg['taskset']})
for opt in ['use_remote', 'mpi_remote', 'wien_granularity']:
parallel_options.update({opt.upper(): int(self.cfg[opt])})
write_file(
parallel_options_fp, '\n'.join(
['setenv %s "%s"' % tup for tup in parallel_options.items()]))
if self.cfg['remote']:
if self.cfg['remote'] == 'pbsssh':
extratxt = '\n'.join([
'',
"set remote = pbsssh",
"setenv PBSSSHENV 'LD_LIBRARY_PATH PATH'",
'',
])
write_file(parallel_options_fp, extratxt, append=True)
else:
raise EasyBuildError("Don't know how to handle remote %s",
self.cfg['remote'])
self.log.debug("Patched file %s: %s", parallel_options_fp,
read_file(parallel_options_fp))
# Set configurable parameters for size of problems.
param_subs = [
(r'\s+PARAMETER\s+\(\s*NMATMAX\s*=\s*\d+\)',
r' PARAMETER (NMATMAX=%s)' % self.cfg['nmatmax']),
(r'\s+PARAMETER\s+\(\s*NUME\s*=\s*\d+\)',
r' PARAMETER (NUME=%s)' % self.cfg['nume']),
]
self.log.debug("param_subs = %s" % param_subs)
apply_regex_substitutions('SRC_lapw1/param.inc', param_subs)
self.log.debug("Patched file %s: %s", 'SRC_lapw1/param.inc',
read_file('SRC_lapw1/param.inc'))
def prepare_step(self):
"""Custom prepare step for Tau: check required dependencies and collect information on them."""
super(EB_TAU, self).prepare_step()
# install prefixes for selected backends
for dep in ['Scalasca', 'Score-P', 'Vampirtrace']:
root = get_software_root(dep)
backend_name = dep.lower().replace('-', '')
if backend_name in self.cfg['extra_backends']:
if root:
setattr(self, backend_name, root)
else:
raise EasyBuildError(
"%s is listed in extra_backends, but not available as a dependency"
% dep)
elif root:
raise EasyBuildError(
"%s included as dependency, but '%s' not in extra_backends"
% (dep, backend_name))
# make sure Scalasca v1.x is used as a dependency (if it's there)
if hasattr(self, 'scalasca'
) and get_software_version('Scalasca').split('.')[0] != '1':
raise EasyBuildError(
"Scalasca v1.x must be used when scalasca backend is enabled")
# determine values for compiler flags to use
known_compilers = {
toolchain.CLANGGCC: ['clang', 'clang++', 'gfortran'],
toolchain.GCC: ['gcc', 'g++', 'gfortran'],
toolchain.INTELCOMP: ['icc', 'icpc', 'intel'],
}
comp_fam = self.toolchain.comp_family()
if comp_fam in known_compilers:
self.cc, self.cxx, self.fortran = known_compilers[comp_fam]
else:
raise EasyBuildError("Compiler family not supported yet: %s" %
comp_fam)
# determine values for MPI flags
self.mpi_inc_dir, self.mpi_lib_dir = os.getenv(
'MPI_INC_DIR'), os.getenv('MPI_LIB_DIR')
if self.mpi_inc_dir is None or self.mpi_lib_dir is None:
raise EasyBuildError(
"Failed to determine MPI include/library paths, no MPI available in toolchain?"
)
# determine value for optional packages option template
self.opt_pkgs_opts = ''
for dep, opt in [('PAPI', 'papi'), ('PDT', 'pdt'),
('binutils', 'bfd')]:
root = get_software_root(dep)
if root:
self.opt_pkgs_opts += ' -%s=%s' % (opt, root)
# determine list of labels, based on selected (extra) backends, variants and optional packages
self.variant_labels = []
backend_labels = [
'', '-epilog-scalasca-trace', '-scorep', '-vampirtrace-trace'
]
for backend, backend_label in zip(['tau'] + KNOWN_BACKENDS,
backend_labels):
if backend == 'tau' or backend in self.cfg['extra_backends']:
for pref, suff in [('-mpi', ''), ('', '-openmp-opari'),
('-mpi', '-openmp-opari')]:
variant_label = 'tau'
if self.cxx != 'g++':
variant_label += '-' + self.cxx
if get_software_root('PAPI'):
variant_label += '-papi'
variant_label += pref
if get_software_root('PDT'):
variant_label += '-pdt'
variant_label += suff + backend_label
self.variant_labels.append(variant_label)
# make sure selected default Tau makefile will be available
avail_makefiles = ['Makefile.' + l for l in self.variant_labels]
if self.cfg['tau_makefile'] not in avail_makefiles:
tup = (self.cfg['tau_makefile'], avail_makefiles)
raise EasyBuildError(
"Specified tau_makefile %s will not be available (only: %s)" %
tup)
# create install directory and make sure it does not get cleaned up again in the install step;
# the first configure iteration already puts things in place in the install directory,
# so that shouldn't get cleaned up afterwards...
self.log.info(
"Creating install dir %s before starting configure-build-install iterations",
self.installdir)
self.make_installdir()
self.cfg['keeppreviousinstall'] = True
def _set_fftw_variables(self):
if not hasattr(self, 'BLAS_LIB_DIR'):
raise EasyBuildError("_set_fftw_variables: IntelFFT based on IntelMKL (no BLAS_LIB_DIR found)")
imklver = get_software_version(self.FFT_MODULE_NAME[0])
picsuff = ''
if self.options.get('pic', None):
picsuff = '_pic'
bitsuff = '_lp64'
if self.options.get('i8', None):
bitsuff = '_ilp64'
compsuff = '_intel'
if get_software_root('icc') is None:
if get_software_root('PGI'):
compsuff = '_pgi'
elif get_software_root('GCC'):
compsuff = '_gnu'
else:
raise EasyBuildError("Not using Intel compilers, PGI nor GCC, don't know compiler suffix for FFTW libraries.")
interface_lib = "fftw3xc%s%s" % (compsuff, picsuff)
fftw_libs = [interface_lib]
cluster_interface_lib = None
if self.options.get('usempi', False):
# add cluster interface for recent imkl versions
if LooseVersion(imklver) >= LooseVersion('10.3'):
suff = picsuff
if LooseVersion(imklver) >= LooseVersion('11.0.2'):
suff = bitsuff + suff
cluster_interface_lib = 'fftw3x_cdft%s' % suff
fftw_libs.append(cluster_interface_lib)
fftw_libs.append("mkl_cdft_core") # add cluster dft
fftw_libs.extend(self.variables['LIBBLACS'].flatten()) # add BLACS; use flatten because ListOfList
self.log.debug('fftw_libs %s' % fftw_libs.__repr__())
fftw_libs.extend(self.variables['LIBBLAS'].flatten()) # add BLAS libs (contains dft)
self.log.debug('fftw_libs %s' % fftw_libs.__repr__())
self.FFT_LIB_DIR = self.BLAS_LIB_DIR
self.FFT_INCLUDE_DIR = [os.path.join(d, 'fftw') for d in self.BLAS_INCLUDE_DIR]
# building the FFTW interfaces is optional,
# so make sure libraries are there before FFT_LIB is set
imklroot = get_software_root(self.FFT_MODULE_NAME[0])
fft_lib_dirs = [os.path.join(imklroot, d) for d in self.FFT_LIB_DIR]
fftw_lib_exists = lambda x: any([os.path.exists(os.path.join(d, "lib%s.a" % x)) for d in fft_lib_dirs])
if not fftw_lib_exists(interface_lib) and LooseVersion(imklver) >= LooseVersion("10.2"):
# interface libs can be optional:
# MKL >= 10.2 include fftw3xc and fftw3xf interfaces in LIBBLAS=libmkl_gf/libmkl_intel
# See https://software.intel.com/en-us/articles/intel-mkl-main-libraries-contain-fftw3-interfaces
# The cluster interface libs (libfftw3x_cdft*) can be omitted if the toolchain does not provide MPI-FFTW
# interfaces.
fftw_libs = [l for l in fftw_libs if l not in [interface_lib, cluster_interface_lib]]
# filter out libraries from list of FFTW libraries to check for if they are not provided by Intel MKL
check_fftw_libs = [lib for lib in fftw_libs if lib not in ['dl', 'gfortran']]
if all([fftw_lib_exists(lib) for lib in check_fftw_libs]):
self.FFT_LIB = fftw_libs
else:
msg = "Not all FFTW interface libraries %s are found in %s" % (check_fftw_libs, fft_lib_dirs)
msg += ", can't set $FFT_LIB."
if self.dry_run:
dry_run_warning(msg, silent=build_option('silent'))
else:
raise EasyBuildError(msg)
def configure_step(self):
"""Custom configure step for NAMD, we build charm++ first (if required)."""
# complete Charm ++ and NAMD architecture string with compiler family
comp_fam = self.toolchain.comp_family()
if self.toolchain.options.get('usempi', False):
charm_arch_comp = 'mpicxx'
else:
charm_arch_comps = {
toolchain.GCC: 'gcc',
toolchain.INTELCOMP: 'icc',
}
charm_arch_comp = charm_arch_comps.get(comp_fam, None)
namd_comps = {
toolchain.GCC: 'g++',
toolchain.INTELCOMP: 'icc',
}
namd_comp = namd_comps.get(comp_fam, None)
if charm_arch_comp is None or namd_comp is None:
raise EasyBuildError("Unknown compiler family, can't complete Charm++/NAMD target architecture.")
# NOTE: important to add smp BEFORE the compiler
# charm arch style is: mpi-linux-x86_64-smp-mpicxx
# otherwise the setting of name_charm_arch below will get things
# in the wrong order
if self.toolchain.options.get('openmp', False):
self.cfg.update('charm_arch', 'smp')
self.cfg.update('charm_arch', charm_arch_comp)
self.log.info("Updated 'charm_arch': %s", self.cfg['charm_arch'])
self.namd_arch = '%s-%s' % (self.cfg['namd_basearch'], namd_comp)
self.log.info("Completed NAMD target architecture: %s", self.namd_arch)
cmd = "./build charm++ %(arch)s %(opts)s --with-numa -j%(parallel)s '%(cxxflags)s'" % {
'arch': self.cfg['charm_arch'],
'cxxflags': os.environ['CXXFLAGS'] + ' -DMPICH_IGNORE_CXX_SEEK ' + self.cfg['charm_extra_cxxflags'],
'opts': self.cfg['charm_opts'],
'parallel': self.cfg['parallel'],
}
charm_subdir = '.'.join(os.path.basename(self.charm_tarballs[0]).split('.')[:-1])
self.log.debug("Building Charm++ using cmd '%s' in '%s'" % (cmd, charm_subdir))
run_cmd(cmd, path=charm_subdir)
# compiler (options)
self.cfg.update('namd_cfg_opts', '--cc "%s" --cc-opts "%s"' % (os.environ['CC'], os.environ['CFLAGS']))
cxxflags = os.environ['CXXFLAGS']
if LooseVersion(self.version) >= LooseVersion('2.12'):
cxxflags += ' --std=c++11'
self.cfg.update('namd_cfg_opts', '--cxx "%s" --cxx-opts "%s"' % (os.environ['CXX'], cxxflags))
# NAMD dependencies: CUDA, TCL, FFTW
cuda = get_software_root('CUDA')
if cuda:
self.cfg.update('namd_cfg_opts', "--with-cuda --cuda-prefix %s" % cuda)
tcl = get_software_root('Tcl')
if tcl:
self.cfg.update('namd_cfg_opts', '--with-tcl --tcl-prefix %s' % tcl)
tclversion = '.'.join(get_software_version('Tcl').split('.')[0:2])
tclv_subs = [(r'-ltcl[\d.]*\s', '-ltcl%s ' % tclversion)]
apply_regex_substitutions(os.path.join('arch', '%s.tcl' % self.cfg['namd_basearch']), tclv_subs)
fftw = get_software_root('FFTW')
if fftw:
if LooseVersion(get_software_version('FFTW')) >= LooseVersion('3.0'):
if LooseVersion(self.version) >= LooseVersion('2.9'):
self.cfg.update('namd_cfg_opts', "--with-fftw3")
else:
raise EasyBuildError("Using FFTW v3.x only supported in NAMD v2.9 and up.")
else:
self.cfg.update('namd_cfg_opts', "--with-fftw")
self.cfg.update('namd_cfg_opts', "--fftw-prefix %s" % fftw)
namd_charm_arch = "--charm-arch %s" % '-'.join(self.cfg['charm_arch'].strip().split())
cmd = "./config %s %s %s " % (self.namd_arch, namd_charm_arch, self.cfg["namd_cfg_opts"])
run_cmd(cmd)
def build_step(self):
"""Custom build step for BerkeleyGW."""
self.cfg['parallel'] = 1
self.cfg['buildopts'] = 'all-flavors'
copy_file(os.path.join('config', 'generic.mpi.linux.mk'), 'arch.mk')
mpicc = os.environ['MPICC']
mpicxx = os.environ['MPICXX']
mpif90 = os.environ['MPIF90']
paraflags = []
var_suffix = ''
if self.toolchain.options.get('openmp', None):
paraflags.append('-DOMP')
var_suffix = '_MT'
if self.toolchain.options.get('usempi', None):
paraflags.append('-DMPI')
self.cfg.update('buildopts', 'C_PARAFLAG="-DPARA"')
self.cfg.update('buildopts', 'PARAFLAG="%s"' % ' '.join(paraflags))
if self.toolchain.options.get('debug', None):
self.cfg.update('buildopts', 'DEBUGFLAG="-DDEBUG -DVERBOSE"')
else:
self.cfg.update('buildopts', 'DEBUGFLAG=""')
self.cfg.update('buildopts', 'LINK="%s"' % mpif90)
self.cfg.update('buildopts', 'C_LINK="%s"' % mpicxx)
self.cfg.update('buildopts', 'FOPTS="%s"' % os.environ['FFLAGS'])
self.cfg.update('buildopts', 'C_OPTS="%s"' % os.environ['CFLAGS'])
self.cfg.update(
'buildopts',
'LAPACKLIB="%s"' % os.environ['LIBLAPACK' + var_suffix])
self.cfg.update(
'buildopts',
'SCALAPACKLIB="%s"' % os.environ['LIBSCALAPACK' + var_suffix])
mathflags = []
if self.cfg['with_scalapack']:
mathflags.append('-DUSESCALAPACK')
if self.cfg['unpacked']:
mathflags.append('-DUNPACKED')
comp_fam = self.toolchain.comp_family()
if comp_fam == toolchain.INTELCOMP:
self.cfg.update('buildopts', 'COMPFLAG="-DINTEL"')
self.cfg.update('buildopts', 'MOD_OPT="-module "')
self.cfg.update('buildopts', 'F90free="%s -free"' % mpif90)
self.cfg.update('buildopts', 'FCPP="cpp -C -P -ffreestanding"')
self.cfg.update('buildopts', 'C_COMP="%s"' % mpicc)
self.cfg.update('buildopts', 'CC_COMP="%s"' % mpicxx)
self.cfg.update('buildopts',
'BLACSDIR="%s"' % os.environ['BLACS_LIB_DIR'])
self.cfg.update('buildopts', 'BLACS="%s"' % os.environ['LIBBLACS'])
elif comp_fam == toolchain.GCC:
c_flags = "-std=c99"
cxx_flags = "-std=c++0x"
f90_flags = "-ffree-form -ffree-line-length-none -fno-second-underscore"
if LooseVersion(get_software_version('GCC')) >= LooseVersion('10'):
c_flags += " -fcommon"
cxx_flags += " -fcommon"
f90_flags += " -fallow-argument-mismatch"
self.cfg.update('buildopts', 'COMPFLAG="-DGNU"')
self.cfg.update('buildopts', 'MOD_OPT="-J "')
self.cfg.update('buildopts',
'F90free="%s %s"' % (mpif90, f90_flags))
self.cfg.update('buildopts', 'FCPP="cpp -C -nostdinc -nostdinc++"')
self.cfg.update('buildopts', 'C_COMP="%s %s"' % (mpicc, c_flags))
self.cfg.update('buildopts',
'CC_COMP="%s %s"' % (mpicxx, cxx_flags))
else:
raise EasyBuildError(
"EasyBuild does not yet have support for building BerkeleyGW with toolchain %s"
% comp_fam)
mkl = get_software_root('imkl')
if mkl:
self.cfg.update('buildopts', 'MKLPATH="%s"' % os.getenv('MKLROOT'))
fftw = get_software_root('FFTW')
if mkl or fftw:
mathflags.append('-DUSEFFTW3')
self.cfg.update('buildopts',
'FFTWINCLUDE="%s"' % os.environ['FFTW_INC_DIR'])
libfft_var = 'LIBFFT%s' % var_suffix
fft_libs = os.environ[libfft_var]
if fftw and get_software_root('fftlib'):
fft_libs = "%s %s" % (os.environ['FFTLIB'], fft_libs)
self.cfg.update('buildopts', 'FFTWLIB="%s"' % fft_libs)
hdf5 = get_software_root('HDF5')
if hdf5:
mathflags.append('-DHDF5')
self.cfg.update('buildopts', 'HDF5INCLUDE="%s/include"' % hdf5)
self.cfg.update(
'buildopts',
'HDF5LIB="-L%s/lib -lhdf5hl_fortran -lhdf5_hl -lhdf5_fortran -lhdf5 -lsz -lz"'
% hdf5)
elpa = get_software_root('ELPA')
if elpa:
if not self.cfg['with_scalapack']:
raise EasyBuildError(
"ELPA requires ScaLAPACK but 'with_scalapack' is set to False"
)
mathflags.append('-DUSEELPA')
elpa_suffix = '_openmp' if self.toolchain.options.get(
'openmp', None) else ''
self.cfg.update(
'buildopts',
'ELPALIB="%s/lib/libelpa%s.a"' % (elpa, elpa_suffix))
self.cfg.update(
'buildopts', 'ELPAINCLUDE="%s/include/elpa%s-%s/modules"' %
(elpa, elpa_suffix, get_software_version('ELPA')))
self.cfg.update('buildopts', 'MATHFLAG="%s"' % ' '.join(mathflags))
super(EB_BerkeleyGW, self).build_step()
def _set_fftw_variables(self):
if not hasattr(self, 'BLAS_LIB_DIR'):
raise EasyBuildError(
"_set_fftw_variables: IntelFFT based on IntelMKL (no BLAS_LIB_DIR found)"
)
imklver = get_software_version(self.FFT_MODULE_NAME[0])
picsuff = ''
if self.options.get('pic', None):
picsuff = '_pic'
bitsuff = '_lp64'
if self.options.get('i8', None):
bitsuff = '_ilp64'
compsuff = '_intel'
if get_software_root('icc') is None:
if get_software_root('PGI'):
compsuff = '_pgi'
elif get_software_root('GCC'):
compsuff = '_gnu'
else:
raise EasyBuildError(
"Not using Intel compilers, PGI nor GCC, don't know compiler suffix for FFTW libraries."
)
fftw_libs = ["fftw3xc%s%s" % (compsuff, picsuff)]
if self.options['usempi']:
# add cluster interface for recent imkl versions
if LooseVersion(imklver) >= LooseVersion("11.0.2"):
fftw_libs.append("fftw3x_cdft%s%s" % (bitsuff, picsuff))
elif LooseVersion(imklver) >= LooseVersion("10.3"):
fftw_libs.append("fftw3x_cdft%s" % picsuff)
fftw_libs.append("mkl_cdft_core") # add cluster dft
fftw_libs.extend(self.variables['LIBBLACS'].flatten()
) # add BLACS; use flatten because ListOfList
self.log.debug('fftw_libs %s' % fftw_libs.__repr__())
fftw_libs.extend(self.variables['LIBBLAS'].flatten()
) # add BLAS libs (contains dft)
self.log.debug('fftw_libs %s' % fftw_libs.__repr__())
self.FFT_LIB_DIR = self.BLAS_LIB_DIR
self.FFT_INCLUDE_DIR = self.BLAS_INCLUDE_DIR
# building the FFTW interfaces is optional,
# so make sure libraries are there before FFT_LIB is set
imklroot = get_software_root(self.FFT_MODULE_NAME[0])
fft_lib_dirs = [os.path.join(imklroot, d) for d in self.FFT_LIB_DIR]
# filter out libraries from list of FFTW libraries to check for if they are not provided by Intel MKL
check_fftw_libs = [
lib for lib in fftw_libs if lib not in ['dl', 'gfortran']
]
fftw_lib_exists = lambda x: any([
os.path.exists(os.path.join(d, "lib%s.a" % x))
for d in fft_lib_dirs
])
if all([fftw_lib_exists(lib) for lib in check_fftw_libs]):
self.FFT_LIB = fftw_libs
else:
msg = "Not all FFTW interface libraries %s are found in %s" % (
check_fftw_libs, fft_lib_dirs)
msg += ", can't set $FFT_LIB."
if self.dry_run:
dry_run_warning(msg, silent=build_option('silent'))
else:
raise EasyBuildError(msg)
def configure_intel_based(self):
"""Configure for Intel based toolchains"""
# based on guidelines available at
# http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/
intelurl = ''.join(["http://software.intel.com/en-us/articles/",
"build-cp2k-using-intel-fortran-compiler-professional-edition/"])
options = self.configure_common()
extrainc = ''
if self.modincpath:
extrainc = '-I%s' % self.modincpath
options.update({
# -Vaxlib : older options
'FREE': '-fpp -free',
# SAFE = -assume protect_parens -fp-model precise -ftz # causes problems, so don't use this
'SAFE': '-assume protect_parens -no-unroll-aggressive',
'INCFLAGS': '$(DFLAGS) -I$(INTEL_INC) -I$(INTEL_INCF) %s' % extrainc,
'LDFLAGS': '$(INCFLAGS) ',
'OBJECTS_ARCHITECTURE': 'machine_intel.o',
})
options['DFLAGS'] += ' -D__INTEL'
options['FCFLAGSOPT'] += ' $(INCFLAGS) -heap-arrays 64'
options['FCFLAGSOPT2'] += ' $(INCFLAGS) -heap-arrays 64'
ifortver = LooseVersion(get_software_version('ifort'))
# Required due to memory leak that occurs if high optimizations are used (from CP2K 7.1 intel-popt-makefile)
if ifortver >= LooseVersion("2018.5"):
self.make_instructions += "mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F\n" \
"\t$(FC) -c $(subst O2,O0,$(FCFLAGSOPT)) $<\n"
self.log.info("Optimization level of mp2_optimize_ri_basis.F was decreased to '-O0'")
# RHEL8 intel/2020a lots of CPASSERT failed (due to high optimization in cholesky decomposition)
if ifortver >= LooseVersion("2019"):
self.make_instructions += "cp_fm_cholesky.o: cp_fm_cholesky.F\n\t$(FC) -c $(FCFLAGS2) $<\n"
self.log.info("Optimization flags for cp_fm_cholesky.F is set to '%s'", options['FCFLAGSOPT2'])
# -i-static has been deprecated prior to 2013, but was still usable. From 2015 it is not.
if ifortver < LooseVersion("2013"):
options['LDFLAGS'] += ' -i-static '
else:
options['LDFLAGS'] += ' -static-intel '
# Otherwise it fails on linking, since there are 2 definitions of main
if LooseVersion(self.version) >= LooseVersion('4.1'):
options['LDFLAGS'] += ' -nofor-main '
failmsg = "CP2K won't build correctly with the Intel %%s compilers prior to %%s, see %s" % intelurl
if ifortver >= LooseVersion("2011") and ifortver < LooseVersion("2012"):
# don't allow using Intel compiler 2011 prior to release 8, because of known issue (see Intel URL)
if ifortver >= LooseVersion("2011.8"):
# add additional make instructions to Makefile
self.make_instructions += "et_coupling.o: et_coupling.F\n\t$(FC) -c $(FCFLAGS2) $<\n"
self.make_instructions += "qs_vxc_atom.o: qs_vxc_atom.F\n\t$(FC) -c $(FCFLAGS2) $<\n"
else:
raise EasyBuildError(failmsg, "v12", "v2011.8")
elif ifortver >= LooseVersion("11"):
if LooseVersion(get_software_version('ifort')) >= LooseVersion("11.1.072"):
self.make_instructions += "qs_vxc_atom.o: qs_vxc_atom.F\n\t$(FC) -c $(FCFLAGS2) $<\n"
else:
raise EasyBuildError(failmsg, "v11", "v11.1.072")
else:
raise EasyBuildError("Intel compilers version %s not supported yet.", ifortver)
return options
env.setvar('NWCHEM_TARGET', self.cfg['target'])
env.setvar('MSG_COMMS', self.cfg['msg_comms'])
env.setvar('ARMCI_NETWORK', self.cfg['armci_network'])
if self.cfg['armci_network'] in ["OPENIB"]:
env.setvar('IB_INCLUDE', "/usr/include")
env.setvar('IB_LIB', "/usr/lib64")
env.setvar('IB_LIB_NAME', "-libumad -libverbs -lpthread")
if 'python' in self.cfg['modules']:
python_root = get_software_root('Python')
if not python_root:
self.log.error(
"Python module not loaded, you should add Python as a dependency."
)
env.setvar('PYTHONHOME', python_root)
pyver = '.'.join(get_software_version('Python').split('.')[0:2])
env.setvar('PYTHONVERSION', pyver)
# if libreadline is loaded, assume it was a dependency for Python
# pass -lreadline to avoid linking issues (libpython2.7.a doesn't include readline symbols)
libreadline = get_software_root('libreadline')
if libreadline:
libreadline_libdir = os.path.join(
libreadline, get_software_libdir('libreadline'))
ncurses = get_software_root('ncurses')
if not ncurses:
self.log.error(
"ncurses is not loaded, but required to link with libreadline"
)
ncurses_libdir = os.path.join(ncurses,
get_software_libdir('ncurses'))
readline_libs = ' '.join([
def configure_intel_based(self):
"""Configure for Intel based toolchains"""
# based on guidelines available at
# http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/
intelurl = ''.join(["http://software.intel.com/en-us/articles/",
"build-cp2k-using-intel-fortran-compiler-professional-edition/"])
options = self.configure_common()
extrainc = ''
if self.modincpath:
extrainc = '-I%s' % self.modincpath
options.update({
# -Vaxlib : older options
'FREE': '-fpp -free',
# SAFE = -assume protect_parens -fp-model precise -ftz # causes problems, so don't use this
'SAFE': '-assume protect_parens -no-unroll-aggressive',
'INCFLAGS': '$(DFLAGS) -I$(INTEL_INC) -I$(INTEL_INCF) %s' % extrainc,
'LDFLAGS': '$(INCFLAGS) -i-static',
'OBJECTS_ARCHITECTURE': 'machine_intel.o',
})
options['DFLAGS'] += ' -D__INTEL'
optarch = ''
if self.toolchain.options['optarch']:
optarch = '-xHOST'
options['FCFLAGSOPT'] += ' $(INCFLAGS) %s -heap-arrays 64' % optarch
options['FCFLAGSOPT2'] += ' $(INCFLAGS) %s -heap-arrays 64' % optarch
ifortver = LooseVersion(get_software_version('ifort'))
failmsg = "CP2K won't build correctly with the Intel %%s compilers prior to %%s, see %s" % intelurl
if ifortver >= LooseVersion("2011") and ifortver < LooseVersion("2012"):
# don't allow using Intel compiler 2011 prior to release 8, because of known issue (see Intel URL)
if ifortver >= LooseVersion("2011.8"):
# add additional make instructions to Makefile
self.make_instructions += "et_coupling.o: et_coupling.F\n\t$(FC) -c $(FCFLAGS2) $<\n"
self.make_instructions += "qs_vxc_atom.o: qs_vxc_atom.F\n\t$(FC) -c $(FCFLAGS2) $<\n"
else:
self.log.error(failmsg % ("v12", "v2011.8"))
elif ifortver >= LooseVersion("11"):
if LooseVersion(get_software_version('ifort')) >= LooseVersion("11.1.072"):
self.make_instructions += "qs_vxc_atom.o: qs_vxc_atom.F\n\t$(FC) -c $(FCFLAGS2) $<\n"
else:
self.log.error(failmsg % ("v11", "v11.1.072"))
else:
self.log.error("Intel compilers version %s not supported yet." % ifortver)
return options
def configure_step(self):
"""Custom configure step for NAMD, we build charm++ first (if required)."""
# complete Charm ++ and NAMD architecture string with compiler family
comp_fam = self.toolchain.comp_family()
if self.toolchain.options['usempi']:
charm_arch_comp = 'mpicxx'
else:
charm_arch_comps = {
toolchain.GCC: 'gcc',
toolchain.INTELCOMP: 'icc',
}
charm_arch_comp = charm_arch_comps.get(comp_fam, None)
namd_comps = {
toolchain.GCC: 'g++',
toolchain.INTELCOMP: 'icc',
}
namd_comp = namd_comps.get(comp_fam, None)
if charm_arch_comp is None or namd_comp is None:
raise EasyBuildError(
"Unknown compiler family, can't complete Charm++/NAMD target architecture."
)
self.cfg.update('charm_arch', charm_arch_comp)
self.log.info("Updated 'charm_arch': %s" % self.cfg['charm_arch'])
self.namd_arch = '%s-%s' % (self.cfg['namd_basearch'], namd_comp)
self.log.info("Completed NAMD target architecture: %s" %
self.namd_arch)
charm_tarballs = glob.glob('charm-*.tar')
if len(charm_tarballs) != 1:
raise EasyBuildError(
"Expected to find exactly one tarball for Charm++, found: %s",
charm_tarballs)
extract_file(charm_tarballs[0], os.getcwd())
tup = (self.cfg['charm_arch'], self.cfg['charm_opts'],
self.cfg['parallel'], os.environ['CXXFLAGS'])
cmd = "./build charm++ %s %s -j%s %s -DMPICH_IGNORE_CXX_SEEK" % tup
charm_subdir = '.'.join(
os.path.basename(charm_tarballs[0]).split('.')[:-1])
self.log.debug("Building Charm++ using cmd '%s' in '%s'" %
(cmd, charm_subdir))
run_cmd(cmd, path=charm_subdir)
# compiler (options)
self.cfg.update(
'namd_cfg_opts', '--cc "%s" --cc-opts "%s"' %
(os.environ['CC'], os.environ['CFLAGS']))
self.cfg.update(
'namd_cfg_opts', '--cxx "%s" --cxx-opts "%s"' %
(os.environ['CXX'], os.environ['CXXFLAGS']))
# NAMD dependencies: CUDA, FFTW
cuda = get_software_root('CUDA')
if cuda:
self.cfg.update('namd_cfg_opts',
"--with-cuda --cuda-prefix %s" % cuda)
fftw = get_software_root('FFTW')
if fftw:
if LooseVersion(
get_software_version('FFTW')) >= LooseVersion('3.0'):
if LooseVersion(self.version) >= LooseVersion('2.9'):
self.cfg.update('namd_cfg_opts', "--with-fftw3")
else:
raise EasyBuildError(
"Using FFTW v3.x only supported in NAMD v2.9 and up.")
else:
self.cfg.update('namd_cfg_opts', "--with-fftw")
self.cfg.update('namd_cfg_opts', "--fftw-prefix %s" % fftw)
namd_charm_arch = "--charm-arch %s" % '-'.join(
self.cfg['charm_arch'].strip().split(' '))
cmd = "./config %s %s %s " % (self.namd_arch, namd_charm_arch,
self.cfg["namd_cfg_opts"])
run_cmd(cmd)
def configure_step(self):
"""Configure build
- build Libint wrapper
- generate Makefile
"""
known_types = ['popt', 'psmp']
if self.cfg['type'] not in known_types:
raise EasyBuildError("Unknown build type specified: '%s', known types are %s",
self.cfg['type'], known_types)
# correct start dir, if needed
# recent CP2K versions have a 'cp2k' dir in the unpacked 'cp2k' dir
cp2k_path = os.path.join(self.cfg['start_dir'], 'cp2k')
if os.path.exists(cp2k_path):
self.cfg['start_dir'] = cp2k_path
self.log.info("Corrected start_dir to %s" % self.cfg['start_dir'])
# set compilers options according to toolchain config
# full debug: -g -traceback -check all -fp-stack-check
# -g links to mpi debug libs
if self.toolchain.options['debug']:
self.debug = '-g'
self.log.info("Debug build")
if self.toolchain.options['pic']:
self.fpic = "-fPIC"
self.log.info("Using fPIC")
# report on extra flags being used
if self.cfg['extracflags']:
self.log.info("Using extra CFLAGS: %s" % self.cfg['extracflags'])
if self.cfg['extradflags']:
self.log.info("Using extra DFLAGS: %s" % self.cfg['extradflags'])
# lib(x)smm support
libsmm = get_software_root('libsmm')
libxsmm = get_software_root('libxsmm')
if libxsmm:
self.cfg.update('extradflags', '-D__LIBXSMM')
self.libsmm = '-lxsmm -lxsmmf'
self.log.debug('Using libxsmm %s' % libxsmm)
elif libsmm:
libsmms = glob.glob(os.path.join(libsmm, 'lib', 'libsmm_*nn.a'))
dfs = [os.path.basename(os.path.splitext(x)[0]).replace('lib', '-D__HAS_') for x in libsmms]
moredflags = ' ' + ' '.join(dfs)
self.cfg.update('extradflags', moredflags)
self.libsmm = ' '.join(libsmms)
self.log.debug('Using libsmm %s (extradflags %s)' % (self.libsmm, moredflags))
# obtain list of modinc's to use
if self.cfg["modinc"]:
self.modincpath = self.prepmodinc()
# set typearch
self.typearch = "Linux-x86-64-%s" % self.toolchain.name
# extra make instructions
self.make_instructions = '' # "graphcon.o: graphcon.F\n\t$(FC) -c $(FCFLAGS2) $<\n"
# compiler toolchain specific configuration
comp_fam = self.toolchain.comp_family()
if comp_fam == toolchain.INTELCOMP:
options = self.configure_intel_based()
elif comp_fam == toolchain.GCC:
options = self.configure_GCC_based()
else:
raise EasyBuildError("Don't know how to tweak configuration for compiler family %s" % comp_fam)
# BLAS/LAPACK/FFTW
if get_software_root('imkl'):
options = self.configure_MKL(options)
else:
# BLAS
if get_software_root('ACML'):
options = self.configure_ACML(options)
else:
options = self.configure_BLAS_lib(options)
# FFTW (no MKL involved)
if 'fftw3' in os.getenv('LIBFFT', ''):
options = self.configure_FFTW3(options)
# LAPACK
if os.getenv('LIBLAPACK_MT', None) is not None:
options = self.configure_LAPACK(options)
if os.getenv('LIBSCALAPACK', None) is not None:
options = self.configure_ScaLAPACK(options)
# PLUMED
plumed = get_software_root('PLUMED')
if self.cfg['plumed'] and not plumed:
raise EasyBuildError("The PLUMED module needs to be loaded to build CP2K with PLUMED support")
# enable PLUMED support if PLUMED is listed as a dependency
# and PLUMED support is either explicitly enabled (plumed = True) or unspecified ('plumed' not defined)
if plumed and (self.cfg['plumed'] or self.cfg['plumed'] is None):
options['LIBS'] += ' -lplumed'
options['DFLAGS'] += ' -D__PLUMED2'
# ELPA
elpa = get_software_root('ELPA')
if elpa:
options['LIBS'] += ' -lelpa'
elpa_inc_dir = os.path.join(elpa, 'include', 'elpa-%s' % get_software_version('ELPA'), 'modules')
options['FCFLAGSOPT'] += ' -I%s ' % elpa_inc_dir
if LooseVersion(self.version) >= LooseVersion('6.1'):
elpa_ver = ''.join(get_software_version('ELPA').split('.')[:2])
options['DFLAGS'] += ' -D__ELPA=%s' % elpa_ver
elpa_inc_dir = os.path.join(elpa, 'include', 'elpa-%s' % get_software_version('ELPA'), 'elpa')
options['FCFLAGSOPT'] += ' -I%s ' % elpa_inc_dir
else:
options['DFLAGS'] += ' -D__ELPA3'
# CUDA
cuda = get_software_root('CUDA')
if cuda:
options['DFLAGS'] += ' -D__ACC -D__DBCSR_ACC'
options['LIBS'] += ' -lcudart -lcublas -lcufft -lrt'
options['NVCC'] = ' nvcc'
# avoid group nesting
options['LIBS'] = options['LIBS'].replace('-Wl,--start-group', '').replace('-Wl,--end-group', '')
options['LIBS'] = "-Wl,--start-group %s -Wl,--end-group" % options['LIBS']
# specify correct location for 'data' directory in final installation
options['DATA_DIR'] = os.path.join(self.installdir, 'data')
# create arch file using options set
archfile = os.path.join(self.cfg['start_dir'], 'arch', '%s.%s' % (self.typearch, self.cfg['type']))
txt = self._generate_makefile(options)
write_file(archfile, txt)
self.log.info("Content of makefile (%s):\n%s" % (archfile, txt))
def configure_common(self):
"""Common configuration for all toolchains"""
# openmp introduces 2 major differences
# -automatic is default: -noautomatic -auto-scalar
# some mem-bandwidth optimisation
if self.cfg['type'] == 'psmp':
self.openmp = self.toolchain.get_flag('openmp')
# determine which opt flags to use
if self.cfg['typeopt']:
optflags = 'OPT'
regflags = 'OPT2'
else:
optflags = 'NOOPT'
regflags = 'NOOPT'
# make sure a MPI-2 able MPI lib is used
mpi2 = False
if hasattr(self.toolchain, 'MPI_FAMILY') and self.toolchain.MPI_FAMILY is not None:
known_mpi2_fams = [toolchain.MPICH, toolchain.MPICH2, toolchain.MVAPICH2, toolchain.OPENMPI,
toolchain.INTELMPI]
mpi_fam = self.toolchain.mpi_family()
if mpi_fam in known_mpi2_fams:
mpi2 = True
self.log.debug("Determined MPI2 compatibility based on MPI toolchain component: %s" % mpi_fam)
else:
self.log.debug("Cannot determine MPI2 compatibility based on MPI toolchain component: %s" % mpi_fam)
else:
# can't use toolchain.mpi_family, because of system toolchain
mpi2libs = ['impi', 'MVAPICH2', 'OpenMPI', 'MPICH2', 'MPICH']
for mpi2lib in mpi2libs:
if get_software_root(mpi2lib):
mpi2 = True
self.log.debug("Determined MPI2 compatibility based on loaded MPI module: %s")
else:
self.log.debug("MPI-2 supporting MPI library %s not loaded.")
if not mpi2:
raise EasyBuildError("CP2K needs MPI-2, no known MPI-2 supporting library loaded?")
cppflags = os.getenv('CPPFLAGS')
ldflags = os.getenv('LDFLAGS')
cflags = os.getenv('CFLAGS')
fflags = os.getenv('FFLAGS')
fflags_lowopt = re.sub('-O[0-9]', '-O1', fflags)
options = {
'CC': os.getenv('MPICC'),
'CPP': '',
'FC': '%s %s' % (os.getenv('MPIF90'), self.openmp),
'LD': '%s %s' % (os.getenv('MPIF90'), self.openmp),
'AR': 'ar -r',
'CPPFLAGS': '',
'FPIC': self.fpic,
'DEBUG': self.debug,
'FCFLAGS': '$(FCFLAGS%s)' % optflags,
'FCFLAGS2': '$(FCFLAGS%s)' % regflags,
'CFLAGS': ' %s %s %s $(FPIC) $(DEBUG) %s ' % (cflags, cppflags, ldflags, self.cfg['extracflags']),
'DFLAGS': ' -D__parallel -D__BLACS -D__SCALAPACK -D__FFTSG %s' % self.cfg['extradflags'],
'LIBS': os.getenv('LIBS', ''),
'FCFLAGSNOOPT': '$(DFLAGS) $(CFLAGS) -O0 $(FREE) $(FPIC) $(DEBUG)',
'FCFLAGSOPT': '%s $(FREE) $(SAFE) $(FPIC) $(DEBUG)' % fflags,
'FCFLAGSOPT2': '%s $(FREE) $(SAFE) $(FPIC) $(DEBUG)' % fflags_lowopt,
}
libint = get_software_root('LibInt')
if libint:
options['DFLAGS'] += ' -D__LIBINT'
libintcompiler = "%s %s" % (os.getenv('CC'), os.getenv('CFLAGS'))
# Build libint-wrapper, if required
libint_wrapper = ''
# required for old versions of GCC
if not self.compilerISO_C_BINDING:
options['DFLAGS'] += ' -D__HAS_NO_ISO_C_BINDING'
# determine path for libint_tools dir
libinttools_paths = ['libint_tools', 'tools/hfx_tools/libint_tools']
libinttools_path = None
for path in libinttools_paths:
path = os.path.join(self.cfg['start_dir'], path)
if os.path.isdir(path):
libinttools_path = path
change_dir(libinttools_path)
if not libinttools_path:
raise EasyBuildError("No libinttools dir found")
# build libint wrapper
cmd = "%s -c libint_cpp_wrapper.cpp -I%s/include" % (libintcompiler, libint)
if not run_cmd(cmd, log_all=True, simple=True):
raise EasyBuildError("Building the libint wrapper failed")
libint_wrapper = '%s/libint_cpp_wrapper.o' % libinttools_path
# determine Libint libraries based on major version number
libint_maj_ver = get_software_version('Libint').split('.')[0]
if libint_maj_ver == '1':
libint_libs = "$(LIBINTLIB)/libderiv.a $(LIBINTLIB)/libint.a $(LIBINTLIB)/libr12.a"
elif libint_maj_ver == '2':
libint_libs = "$(LIBINTLIB)/libint2.a"
else:
raise EasyBuildError("Don't know how to handle libint version %s", libint_maj_ver)
self.log.info("Using Libint version %s" % (libint_maj_ver))
options['LIBINTLIB'] = '%s/lib' % libint
options['LIBS'] += ' %s -lstdc++ %s' % (libint_libs, libint_wrapper)
# add Libint include dir to $FCFLAGS
options['FCFLAGS'] += ' -I' + os.path.join(libint, 'include')
else:
# throw a warning, since CP2K without Libint doesn't make much sense
self.log.warning("Libint module not loaded, so building without Libint support")
libxc = get_software_root('libxc')
if libxc:
cur_libxc_version = get_software_version('libxc')
if LooseVersion(self.version) >= LooseVersion('6.1'):
libxc_min_version = '4.0.3'
options['DFLAGS'] += ' -D__LIBXC'
else:
libxc_min_version = '2.0.1'
options['DFLAGS'] += ' -D__LIBXC2'
if LooseVersion(cur_libxc_version) < LooseVersion(libxc_min_version):
raise EasyBuildError("This version of CP2K is not compatible with libxc < %s" % libxc_min_version)
if LooseVersion(cur_libxc_version) >= LooseVersion('4.0.3'):
# cfr. https://www.cp2k.org/howto:compile#k_libxc_optional_wider_choice_of_xc_functionals
options['LIBS'] += ' -L%s/lib -lxcf03 -lxc' % libxc
elif LooseVersion(cur_libxc_version) >= LooseVersion('2.2'):
options['LIBS'] += ' -L%s/lib -lxcf90 -lxc' % libxc
else:
options['LIBS'] += ' -L%s/lib -lxc' % libxc
self.log.info("Using Libxc-%s" % cur_libxc_version)
else:
self.log.info("libxc module not loaded, so building without libxc support")
return options
def configure_step(self):
"""
Configure build by creating tools/build/user.settings from configure options.
"""
# construct build options
defines = ['NDEBUG']
self.cfg.update('buildopts', "mode=release")
self.cxx = os.getenv('CC_SEQ')
if self.cxx is None:
self.cxx = os.getenv('CC')
cxx_ver = None
if self.toolchain.comp_family() in [toolchain.GCC
]: #@UndefinedVariable
cxx_ver = '.'.join(get_software_version('GCC').split('.')[:2])
elif self.toolchain.comp_family() in [toolchain.INTELCOMP
]: #@UndefinedVariable
cxx_ver = '.'.join(get_icc_version().split('.')[:2])
else:
raise EasyBuildError(
"Don't know how to determine C++ compiler version.")
self.cfg.update('buildopts', "cxx=%s cxx_ver=%s" % (self.cxx, cxx_ver))
if self.toolchain.options.get('usempi', None):
self.cfg.update('buildopts', 'extras=mpi')
defines.extend(['USEMPI', 'MPICH_IGNORE_CXX_SEEK'])
# make sure important environment variables are passed down
# e.g., compiler env vars for MPI wrappers
env_vars = {}
for (key, val) in os.environ.items():
if key in [
'I_MPI_CC', 'I_MPI_CXX', 'MPICH_CC', 'MPICH_CXX',
'OMPI_CC', 'OMPI_CXX'
]:
env_vars.update({key: val})
self.log.debug("List of extra environment variables to pass down: %s" %
str(env_vars))
# create user.settings file
paths = os.getenv('PATH').split(':')
ld_library_paths = os.getenv('LD_LIBRARY_PATH').split(':')
cpaths = os.getenv('CPATH').split(':')
flags = [
str(f).strip('-')
for f in self.toolchain.variables['CXXFLAGS'].copy()
]
txt = '\n'.join([
"settings = {",
" 'user': {",
" 'prepends': {",
" 'library_path': %s," % str(ld_library_paths),
" 'include_path': %s," % str(cpaths),
" },",
" 'appends': {",
" 'program_path': %s," % str(paths),
" 'flags': {",
" 'compile': %s," % str(flags),
#" 'mode': %s," % str(o_flags),
" },",
" 'defines': %s," % str(defines),
" },",
" 'overrides': {",
" 'cc': '%s'," % os.getenv('CC'),
" 'cxx': '%s'," % os.getenv('CXX'),
" 'ENV': {",
" 'INTEL_LICENSE_FILE': '%s'," %
os.getenv('INTEL_LICENSE_FILE'), # Intel license file
" 'PATH': %s," % str(paths),
" 'LD_LIBRARY_PATH': %s," % str(ld_library_paths),
])
txt += '\n'
for (key, val) in env_vars.items():
txt += " '%s': '%s',\n" % (key, val)
txt += '\n'.join([
" },",
" },",
" 'removes': {",
" },",
" },",
"}",
])
us_fp = os.path.join(self.srcdir, "tools/build/user.settings")
try:
self.log.debug("Creating '%s' with: %s" % (us_fp, txt))
f = file(us_fp, 'w')
f.write(txt)
f.close()
except IOError, err:
raise EasyBuildError("Failed to write settings file %s: %s", us_fp,
err)
def configure_step(self):
"""
Configure VMD for building.
"""
# make sure required dependencies are available
deps = {}
for dep in ['FLTK', 'Mesa', 'netCDF', 'Python', 'Tcl', 'Tk']:
deps[dep] = get_software_root(dep)
if deps[dep] is None:
raise EasyBuildError("Required dependency %s is missing", dep)
# optional dependencies
for dep in ['ACTC', 'CUDA', 'OptiX']:
deps[dep] = get_software_root(dep)
# specify Tcl/Tk locations & libraries
tclinc = os.path.join(deps['Tcl'], 'include')
tcllib = os.path.join(deps['Tcl'], 'lib')
env.setvar('TCL_INCLUDE_DIR', tclinc)
env.setvar('TCL_LIBRARY_DIR', tcllib)
env.setvar('TK_INCLUDE_DIR', os.path.join(deps['Tk'], 'include'))
env.setvar('TK_LIBRARY_DIR', os.path.join(deps['Tk'], 'lib'))
tclshortver = '.'.join(get_software_version('Tcl').split('.')[:2])
self.cfg.update('buildopts', 'TCLLDFLAGS="-ltcl%s"' % tclshortver)
# Netcdf locations
netcdfinc = os.path.join(deps['netCDF'], 'include')
netcdflib = os.path.join(deps['netCDF'], 'lib')
# Python locations
pyshortver = '.'.join(get_software_version('Python').split('.')[:2])
env.setvar('PYTHON_INCLUDE_DIR', os.path.join(deps['Python'], 'include/python%s' % pyshortver))
pylibdir = det_pylibdir()
python_libdir = os.path.join(deps['Python'], os.path.dirname(pylibdir))
env.setvar('PYTHON_LIBRARY_DIR', python_libdir)
# numpy include location, easiest way to determine it is via numpy.get_include()
out, ec = run_cmd("python -c 'import numpy; print numpy.get_include()'", simple=False)
if ec:
raise EasyBuildError("Failed to determine numpy include directory: %s", out)
else:
env.setvar('NUMPY_INCLUDE_DIR', out.strip())
# compiler commands
self.cfg.update('buildopts', 'CC="%s"' % os.getenv('CC'))
self.cfg.update('buildopts', 'CCPP="%s"' % os.getenv('CXX'))
# plugins need to be built first (see http://www.ks.uiuc.edu/Research/vmd/doxygen/compiling.html)
change_dir(os.path.join(self.builddir, 'plugins'))
cmd = ' '.join([
'make',
'LINUXAMD64',
"TCLINC='-I%s'" % tclinc,
"TCLLIB='-L%s'" % tcllib,
"TCLLDFLAGS='-ltcl%s'" % tclshortver,
"NETCDFINC='-I%s'" % netcdfinc,
"NETCDFLIB='-L%s'" % netcdflib,
self.cfg['buildopts'],
])
run_cmd(cmd, log_all=True, simple=False)
# create plugins distribution
plugindir = os.path.join(self.vmddir, 'plugins')
env.setvar('PLUGINDIR', plugindir)
self.log.info("Generating VMD plugins in %s", plugindir)
run_cmd("make distrib %s" % self.cfg['buildopts'], log_all=True, simple=False)
# explicitely mention whether or not we're building with CUDA/OptiX support
if deps['CUDA']:
self.log.info("Building with CUDA %s support", get_software_version('CUDA'))
if deps['OptiX']:
self.log.info("Building with Nvidia OptiX %s support", get_software_version('OptiX'))
else:
self.log.warn("Not building with Nvidia OptiX support!")
else:
self.log.warn("Not building with CUDA nor OptiX support!")
# see http://www.ks.uiuc.edu/Research/vmd/doxygen/configure.html
# LINUXAMD64: Linux 64-bit
# LP64: build VMD as 64-bit binary
# IMD: enable support for Interactive Molecular Dynamics (e.g. to connect to NAMD for remote simulations)
# PTHREADS: enable support for POSIX threads
# COLVARS: enable support for collective variables (related to NAMD/LAMMPS)
# NOSILENT: verbose build command
# FLTK: enable the standard FLTK GUI
# TK: enable TK to support extension GUI elements
# OPENGL: enable OpenGL
self.cfg.update(
'configopts', "LINUXAMD64 LP64 IMD PTHREADS COLVARS NOSILENT FLTK TK OPENGL", allow_duplicate=False)
# add additional configopts based on available dependencies
for key in deps:
if deps[key]:
if key == 'Mesa':
self.cfg.update('configopts', "OPENGL MESA", allow_duplicate=False)
elif key == 'OptiX':
self.cfg.update('configopts', "LIBOPTIX", allow_duplicate=False)
elif key == 'Python':
self.cfg.update('configopts', "PYTHON NUMPY", allow_duplicate=False)
else:
self.cfg.update('configopts', key.upper(), allow_duplicate=False)
# configure for building with Intel compilers specifically
if self.toolchain.comp_family() == toolchain.INTELCOMP:
self.cfg.update('configopts', 'ICC', allow_duplicate=False)
# specify install location using environment variables
env.setvar('VMDINSTALLBINDIR', os.path.join(self.installdir, 'bin'))
env.setvar('VMDINSTALLLIBRARYDIR', os.path.join(self.installdir, 'lib'))
# configure in vmd-<version> directory
change_dir(self.vmddir)
run_cmd("%s ./configure %s" % (self.cfg['preconfigopts'], self.cfg['configopts']))
# change to 'src' subdirectory, ready for building
change_dir(os.path.join(self.vmddir, 'src'))