diff --git a/Custom_EasyBlocks/README.md b/Custom_EasyBlocks/README.md
index 1b38678e14da9c5640fc909531691f1f6a024402..d9cf4d6fe95dfbad1dcfdf3dc0648bc06edda7e0 100644
--- a/Custom_EasyBlocks/README.md
+++ b/Custom_EasyBlocks/README.md
@@ -9,6 +9,13 @@ Overview of the custom EasyBlocks.
- __*difference compared to upstream*__ Same as upstream EasyBlocks 4.3.2
- __*can be removed*__ when we upgread EasyBlocks 4.3.2+
+## imkl
+
+- __*added by*__ s.achilles
+- __*needed because*__ support oneAPI versions (>= 2021.x)
+- __*difference compared to upstream*__ Same as upstream EasyBlocks 4.3.5
+- __*can be removed*__ when we upgread EasyBlocks 4.3.5+
+
## Quantum ESPRESSO
- __*added by*__ s.achilles
diff --git a/Custom_EasyBlocks/imkl.py b/Custom_EasyBlocks/imkl.py
new file mode 100644
index 0000000000000000000000000000000000000000..ba2edf52343817523aa8770f7c409c07f030150d
--- /dev/null
+++ b/Custom_EasyBlocks/imkl.py
@@ -0,0 +1,530 @@
+# #
+# Copyright 2009-2021 Ghent University
+#
+# This file is part of EasyBuild,
+# originally created by the HPC team of Ghent University (http://ugent.be/hpc/en),
+# with support of Ghent University (http://ugent.be/hpc),
+# the Flemish Supercomputer Centre (VSC) (https://www.vscentrum.be),
+# Flemish Research Foundation (FWO) (http://www.fwo.be/en)
+# and the Department of Economy, Science and Innovation (EWI) (http://www.ewi-vlaanderen.be/en).
+#
+# https://github.com/easybuilders/easybuild
+#
+# EasyBuild is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation v2.
+#
+# EasyBuild is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with EasyBuild. If not, see <http://www.gnu.org/licenses/>.
+# #
+"""
+EasyBuild support for installing the Intel Math Kernel Library (MKL), implemented as an easyblock
+
+@author: Stijn De Weirdt (Ghent University)
+@author: Dries Verdegem (Ghent University)
+@author: Kenneth Hoste (Ghent University)
+@author: Pieter De Baets (Ghent University)
+@author: Jens Timmerman (Ghent University)
+@author: Ward Poelmans (Ghent University)
+@author: Lumir Jasiok (IT4Innovations)
+"""
+import glob
+import itertools
+import os
+import shutil
+import tempfile
+from distutils.version import LooseVersion
+
+import easybuild.tools.environment as env
+import easybuild.tools.toolchain as toolchain
+from easybuild.easyblocks.generic.intelbase import IntelBase, ACTIVATION_NAME_2012, LICENSE_FILE_NAME_2012
+from easybuild.framework.easyconfig import CUSTOM
+from easybuild.tools.build_log import EasyBuildError
+from easybuild.tools.filetools import apply_regex_substitutions, change_dir, remove_dir, write_file
+from easybuild.tools.modules import get_software_root
+from easybuild.tools.run import run_cmd
+from easybuild.tools.systemtools import get_shared_lib_ext
+
+
+class EB_imkl(IntelBase):
+ """
+ Class that can be used to install mkl
+ - tested with 10.2.1.017
+ -- will fail for all older versions (due to newer silent installer)
+ """
+
+ @staticmethod
+ def extra_options():
+ """Add easyconfig parameters custom to imkl (e.g. interfaces)."""
+ extra_vars = {
+ 'interfaces': [True, "Indicates whether interfaces should be built", CUSTOM],
+ }
+ return IntelBase.extra_options(extra_vars)
+
+ def __init__(self, *args, **kwargs):
+ """Constructor for imkl easyblock."""
+ super(EB_imkl, self).__init__(*args, **kwargs)
+
+ # make sure $MKLROOT isn't set, it's known to cause problems with the installation
+ self.cfg.update('unwanted_env_vars', ['MKLROOT'])
+ self.cdftlibs = []
+ self.mpi_spec = None
+
+ if LooseVersion(self.version) >= LooseVersion('2021'):
+ self.mkl_basedir = os.path.join('mkl', self.version)
+ else:
+ self.mkl_basedir = 'mkl'
+
+ def prepare_step(self, *args, **kwargs):
+ """Prepare build environment."""
+
+ if LooseVersion(self.version) >= LooseVersion('2017.2.174'):
+ kwargs['requires_runtime_license'] = False
+ super(EB_imkl, self).prepare_step(*args, **kwargs)
+ else:
+ super(EB_imkl, self).prepare_step(*args, **kwargs)
+
+ # build the mkl interfaces, if desired
+ if self.cfg['interfaces']:
+ self.cdftlibs = ['fftw2x_cdft']
+ if LooseVersion(self.version) >= LooseVersion('10.3'):
+ self.cdftlibs.append('fftw3x_cdft')
+ # check whether MPI_FAMILY constant is defined, so mpi_family() can be used
+ if hasattr(self.toolchain, 'MPI_FAMILY') and self.toolchain.MPI_FAMILY is not None:
+ mpi_spec_by_fam = {
+ toolchain.MPICH: 'mpich2', # MPICH is MPICH v3.x, which is MPICH2 compatible
+ toolchain.MPICH2: 'mpich2',
+ toolchain.MVAPICH2: 'mpich2',
+ toolchain.OPENMPI: 'openmpi',
+ }
+ mpi_fam = self.toolchain.mpi_family()
+ self.mpi_spec = mpi_spec_by_fam.get(mpi_fam)
+ debugstr = "MPI toolchain component"
+ else:
+ # can't use toolchain.mpi_family, because of system toolchain
+ if get_software_root('MPICH2') or get_software_root('MVAPICH2'):
+ self.mpi_spec = 'mpich2'
+ elif get_software_root('OpenMPI'):
+ self.mpi_spec = 'openmpi'
+ elif not get_software_root('impi'):
+ # no compatible MPI found: do not build cdft
+ self.cdftlibs = []
+ debugstr = "loaded MPI module"
+ if self.mpi_spec:
+ self.log.debug(
+ "Determined MPI specification based on %s: %s", debugstr, self.mpi_spec)
+ else:
+ self.log.debug(
+ "No MPI or no compatible MPI found: do not build CDFT")
+
+ def install_step(self):
+ """
+ Actual installation
+ - create silent cfg file
+ - execute command
+ """
+ silent_cfg_names_map = None
+ silent_cfg_extras = None
+
+ if LooseVersion(self.version) < LooseVersion('11.1'):
+ # since imkl v11.1, silent.cfg has been slightly changed to be 'more standard'
+
+ silent_cfg_names_map = {
+ 'activation_name': ACTIVATION_NAME_2012,
+ 'license_file_name': LICENSE_FILE_NAME_2012,
+ }
+
+ if LooseVersion(self.version) >= LooseVersion('11.1') and self.install_components is None:
+ silent_cfg_extras = {
+ 'COMPONENTS': 'ALL',
+ }
+
+ super(EB_imkl, self).install_step(
+ silent_cfg_names_map=silent_cfg_names_map,
+ silent_cfg_extras=silent_cfg_extras)
+
+ def make_module_req_guess(self):
+ """
+ A dictionary of possible directories to look for
+ """
+ guesses = super(EB_imkl, self).make_module_req_guess()
+
+ if LooseVersion(self.version) >= LooseVersion('10.3'):
+ if self.cfg['m32']:
+ raise EasyBuildError(
+ "32-bit not supported yet for IMKL v%s (>= 10.3)", self.version)
+ else:
+ if LooseVersion(self.version) >= LooseVersion('2021'):
+ compiler_subdir = os.path.join(
+ 'compiler', self.version, 'linux', 'compiler', 'lib', 'intel64_lin')
+ pkg_config_path = [os.path.join(
+ self.mkl_basedir, 'tools', 'pkgconfig')]
+ else:
+ compiler_subdir = os.path.join('lib', 'intel64')
+ pkg_config_path = [os.path.join(
+ self.mkl_basedir, 'bin', 'pkgconfig')]
+ guesses['MANPATH'] = ['man', os.path.join('man', 'en_US')]
+ if LooseVersion(self.version) >= LooseVersion('11.0'):
+ if LooseVersion(self.version) >= LooseVersion('11.3'):
+ guesses['MIC_LD_LIBRARY_PATH'] = [
+ os.path.join('lib', 'intel64_lin_mic'),
+ os.path.join(self.mkl_basedir, 'lib', 'mic'),
+ ]
+ elif LooseVersion(self.version) >= LooseVersion('11.1'):
+ guesses['MIC_LD_LIBRARY_PATH'] = [
+ os.path.join('lib', 'mic'),
+ os.path.join(self.mkl_basedir, 'lib', 'mic'),
+ ]
+ else:
+ guesses['MIC_LD_LIBRARY_PATH'] = [
+ os.path.join('compiler', 'lib', 'mic'),
+ os.path.join(self.mkl_basedir, 'lib', 'mic'),
+ ]
+ library_path = [
+ compiler_subdir,
+ os.path.join(self.mkl_basedir, 'lib', 'intel64'),
+ ]
+ cpath = [
+ os.path.join(self.mkl_basedir, 'include'),
+ os.path.join(self.mkl_basedir, 'include', 'fftw'),
+ ]
+ guesses.update({
+ 'PATH': [],
+ 'LD_LIBRARY_PATH': library_path,
+ 'LIBRARY_PATH': library_path,
+ 'CPATH': cpath,
+ 'PKG_CONFIG_PATH': pkg_config_path,
+ })
+ else:
+ if self.cfg['m32']:
+ guesses.update({
+ 'PATH': ['bin', 'bin/ia32', 'tbb/bin/ia32'],
+ 'LD_LIBRARY_PATH': ['lib', 'lib/32'],
+ 'LIBRARY_PATH': ['lib', 'lib/32'],
+ 'MANPATH': ['man', 'share/man', 'man/en_US'],
+ })
+
+ else:
+ guesses.update({
+ 'PATH': ['bin', 'bin/intel64', 'tbb/bin/em64t'],
+ 'LD_LIBRARY_PATH': ['lib', 'lib/em64t'],
+ 'LIBRARY_PATH': ['lib', 'lib/em64t'],
+ 'MANPATH': ['man', 'share/man', 'man/en_US'],
+ })
+ return guesses
+
+ def make_module_extra(self):
+ """Overwritten from Application to add extra txt"""
+
+ if 'MKL_EXAMPLES' not in self.cfg['modextravars']:
+ self.cfg.update('modextravars', {
+ 'MKL_EXAMPLES': os.path.join(self.installdir, self.mkl_basedir, 'examples'),
+ })
+
+ txt = super(EB_imkl, self).make_module_extra()
+
+ if LooseVersion(self.version) >= LooseVersion('2021'):
+ mklroot = os.path.join(self.installdir, 'mkl', self.version)
+ else:
+ mklroot = os.path.join(self.installdir, 'mkl')
+
+ txt += self.module_generator.set_environment('MKLROOT', mklroot)
+ return txt
+
+ def post_install_step(self):
+ """
+ Install group libraries and interfaces (if desired).
+ """
+ super(EB_imkl, self).post_install_step()
+
+ # extract examples
+ examples_subdir = os.path.join(
+ self.installdir, self.mkl_basedir, 'examples')
+ if os.path.exists(examples_subdir):
+ cwd = change_dir(examples_subdir)
+ for examples_tarball in glob.glob('examples_*.tgz'):
+ run_cmd("tar xvzf %s -C ." % examples_tarball)
+ change_dir(cwd)
+
+ # reload the dependencies
+ self.load_dependency_modules()
+
+ shlib_ext = get_shared_lib_ext()
+
+ if self.cfg['m32']:
+ extra = {
+ 'libmkl.%s' % shlib_ext: 'GROUP (-lmkl_intel -lmkl_intel_thread -lmkl_core)',
+ 'libmkl_em64t.a': 'GROUP (libmkl_intel.a libmkl_intel_thread.a libmkl_core.a)',
+ 'libmkl_solver.a': 'GROUP (libmkl_solver.a)',
+ 'libmkl_scalapack.a': 'GROUP (libmkl_scalapack_core.a)',
+ 'libmkl_lapack.a': 'GROUP (libmkl_intel.a libmkl_intel_thread.a libmkl_core.a)',
+ 'libmkl_cdft.a': 'GROUP (libmkl_cdft_core.a)'
+ }
+ else:
+ extra = {
+ 'libmkl.%s' % shlib_ext: 'GROUP (-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core)',
+ 'libmkl_em64t.a': 'GROUP (libmkl_intel_lp64.a libmkl_intel_thread.a libmkl_core.a)',
+ 'libmkl_solver.a': 'GROUP (libmkl_solver_lp64.a)',
+ 'libmkl_scalapack.a': 'GROUP (libmkl_scalapack_lp64.a)',
+ 'libmkl_lapack.a': 'GROUP (libmkl_intel_lp64.a libmkl_intel_thread.a libmkl_core.a)',
+ 'libmkl_cdft.a': 'GROUP (libmkl_cdft_core.a)'
+ }
+
+ loosever = LooseVersion(self.version)
+
+ if loosever >= LooseVersion('10.3'):
+ libsubdir = os.path.join(self.mkl_basedir, 'lib', 'intel64')
+ else:
+ if self.cfg['m32']:
+ libsubdir = os.path.join('lib', '32')
+ else:
+ libsubdir = os.path.join('lib', 'em64t')
+
+ for fil, txt in extra.items():
+ dest = os.path.join(self.installdir, libsubdir, fil)
+ if not os.path.exists(dest):
+ write_file(dest, txt)
+
+ # build the mkl interfaces, if desired
+ if self.cfg['interfaces']:
+
+ if loosever >= LooseVersion('10.3'):
+ intsubdir = os.path.join(self.mkl_basedir, 'interfaces')
+ inttarget = 'libintel64'
+ else:
+ intsubdir = 'interfaces'
+ if self.cfg['m32']:
+ inttarget = 'lib32'
+ else:
+ inttarget = 'libem64t'
+
+ cmd = "make -f makefile %s" % inttarget
+
+ # blas95 and lapack95 need more work, ignore for now
+ # blas95 and lapack also need include/.mod to be processed
+ fftw2libs = ['fftw2xc', 'fftw2xf']
+ fftw3libs = ['fftw3xc', 'fftw3xf']
+
+ interfacedir = os.path.join(self.installdir, intsubdir)
+ change_dir(interfacedir)
+ self.log.info("Changed to interfaces directory %s", interfacedir)
+
+ compopt = None
+ # determine whether we're using a non-Intel GCC-based or PGI-based toolchain
+ # can't use toolchain.comp_family, because of system toolchain used when installing imkl
+ if get_software_root('icc') or get_software_root('intel-compilers'):
+ compopt = 'compiler=intel'
+ else:
+ # check for PGI first, since there's a GCC underneath PGI too...
+ if get_software_root('PGI'):
+ compopt = 'compiler=pgi'
+ elif get_software_root('GCC'):
+ compopt = 'compiler=gnu'
+ else:
+ raise EasyBuildError(
+ "Not using Intel/GCC/PGI compilers, don't know how to build wrapper libs")
+
+ # patch makefiles for cdft wrappers when PGI is used as compiler
+ if get_software_root('PGI'):
+ regex_subs = [
+ # pgi should be considered as a valid compiler
+ ("intel gnu", "intel gnu pgi"),
+ # transform 'gnu' case to 'pgi' case
+ (r"ifeq \(\$\(compiler\),gnu\)", "ifeq ($(compiler),pgi)"),
+ ('=gcc', '=pgcc'),
+ # correct flag to use C99 standard
+ ('-std=c99', '-c99'),
+ # -Wall and -Werror are not valid options for pgcc, no close equivalent
+ ('-Wall', ''),
+ ('-Werror', ''),
+ ]
+ for lib in self.cdftlibs:
+ apply_regex_substitutions(os.path.join(
+ interfacedir, lib, 'makefile'), regex_subs)
+
+ for lib in fftw2libs + fftw3libs + self.cdftlibs:
+ buildopts = [compopt]
+ if lib in fftw3libs:
+ buildopts.append('install_to=$INSTALL_DIR')
+ elif lib in self.cdftlibs:
+ if self.mpi_spec is not None:
+ buildopts.append('mpi=%s' % self.mpi_spec)
+
+ precflags = ['']
+ if lib.startswith('fftw2x') and not self.cfg['m32']:
+ # build both single and double precision variants
+ precflags = ['PRECISION=MKL_DOUBLE',
+ 'PRECISION=MKL_SINGLE']
+
+ intflags = ['']
+ if lib in self.cdftlibs and not self.cfg['m32']:
+ # build both 32-bit and 64-bit interfaces
+ intflags = ['interface=lp64', 'interface=ilp64']
+
+ allopts = [list(opts)
+ for opts in itertools.product(intflags, precflags)]
+
+ for flags, extraopts in itertools.product(['', '-fPIC'], allopts):
+ tup = (lib, flags, buildopts, extraopts)
+ self.log.debug(
+ "Building lib %s with: flags %s, buildopts %s, extraopts %s" % tup)
+
+ tmpbuild = tempfile.mkdtemp(dir=self.builddir)
+ self.log.debug("Created temporary directory %s" % tmpbuild)
+
+ # always set INSTALL_DIR, SPEC_OPT, COPTS and CFLAGS
+ # fftw2x(c|f): use $INSTALL_DIR, $CFLAGS and $COPTS
+ # fftw3x(c|f): use $CFLAGS
+ # fftw*cdft: use $INSTALL_DIR and $SPEC_OPT
+ env.setvar('INSTALL_DIR', tmpbuild)
+ env.setvar('SPEC_OPT', flags)
+ env.setvar('COPTS', flags)
+ env.setvar('CFLAGS', flags)
+
+ try:
+ intdir = os.path.join(interfacedir, lib)
+ os.chdir(intdir)
+ self.log.info(
+ "Changed to interface %s directory %s" % (lib, intdir))
+ except OSError as err:
+ raise EasyBuildError(
+ "Can't change to interface %s directory %s: %s", lib, intdir, err)
+
+ fullcmd = "%s %s" % (cmd, ' '.join(buildopts + extraopts))
+ res = run_cmd(fullcmd, log_all=True, simple=True)
+ if not res:
+ raise EasyBuildError(
+ "Building %s (flags: %s, fullcmd: %s) failed", lib, flags, fullcmd)
+
+ for fn in os.listdir(tmpbuild):
+ src = os.path.join(tmpbuild, fn)
+ if flags == '-fPIC':
+ # add _pic to filename
+ ff = fn.split('.')
+ fn = '.'.join(ff[:-1]) + '_pic.' + ff[-1]
+ dest = os.path.join(self.installdir, libsubdir, fn)
+ try:
+ if os.path.isfile(src):
+ shutil.move(src, dest)
+ self.log.info("Moved %s to %s" % (src, dest))
+ except OSError as err:
+ raise EasyBuildError(
+ "Failed to move %s to %s: %s", src, dest, err)
+
+ remove_dir(tmpbuild)
+
+ def sanity_check_step(self):
+ """Custom sanity check paths for Intel MKL."""
+ shlib_ext = get_shared_lib_ext()
+
+ mklfiles = None
+ mkldirs = None
+ ver = LooseVersion(self.version)
+ libs = ['libmkl_core.%s' % shlib_ext, 'libmkl_gnu_thread.%s' % shlib_ext,
+ 'libmkl_intel_thread.%s' % shlib_ext, 'libmkl_sequential.%s' % shlib_ext]
+ extralibs = [
+ 'libmkl_blacs_intelmpi_%(suff)s.' + shlib_ext, 'libmkl_scalapack_%(suff)s.' + shlib_ext]
+
+ if self.cfg['interfaces']:
+ if get_software_root('icc') or get_software_root('intel-compilers'):
+ compsuff = '_intel'
+ # check for PGI first, since there's a GCC underneath PGI too...
+ elif get_software_root('PGI'):
+ compsuff = '_pgi'
+ elif get_software_root('GCC'):
+ compsuff = '_gnu'
+ else:
+ raise EasyBuildError(
+ "Not using Intel/GCC/PGI, don't know compiler suffix for FFTW libraries.")
+
+ precs = ['_double', '_single']
+ if ver < LooseVersion('11'):
+ # no precision suffix in libfftw2 libs before imkl v11
+ precs = ['']
+ fftw_vers = ['2x%s%s' % (x, prec) for x in ['c', 'f']
+ for prec in precs] + ['3xc', '3xf']
+ pics = ['', '_pic']
+ libs += ['libfftw%s%s%s.a' % (fftwver, compsuff, pic)
+ for fftwver in fftw_vers for pic in pics]
+
+ if self.cdftlibs:
+ fftw_cdft_vers = ['2x_cdft_DOUBLE']
+ if not self.cfg['m32']:
+ fftw_cdft_vers.append('2x_cdft_SINGLE')
+ if ver >= LooseVersion('10.3'):
+ fftw_cdft_vers.append('3x_cdft')
+ if ver >= LooseVersion('11.0.2'):
+ bits = ['_lp64']
+ if not self.cfg['m32']:
+ bits.append('_ilp64')
+ else:
+ # no bits suffix in cdft libs before imkl v11.0.2
+ bits = ['']
+ libs += ['libfftw%s%s%s.a' %
+ x for x in itertools.product(fftw_cdft_vers, bits, pics)]
+
+ if ver >= LooseVersion('10.3') and self.cfg['m32']:
+ raise EasyBuildError(
+ "Sanity check for 32-bit not implemented yet for IMKL v%s (>= 10.3)", self.version)
+
+ if ver >= LooseVersion('10.3'):
+ mkldirs = [
+ os.path.join(self.mkl_basedir, 'bin'),
+ os.path.join(self.mkl_basedir, 'lib', 'intel64'),
+ os.path.join(self.mkl_basedir, 'include'),
+ ]
+ libs += [lib % {'suff': suff}
+ for lib in extralibs for suff in ['lp64', 'ilp64']]
+
+ mklfiles = [os.path.join(self.mkl_basedir, 'include', 'mkl.h')]
+ mklfiles.extend(
+ [os.path.join(self.mkl_basedir, 'lib', 'intel64', lib) for lib in libs])
+
+ if ver >= LooseVersion('2021'):
+
+ mklfiles.append(os.path.join(self.mkl_basedir, 'lib',
+ 'intel64', 'libmkl_core.%s' % shlib_ext))
+
+ elif ver >= LooseVersion('10.3'):
+ if ver < LooseVersion('11.3'):
+ mkldirs.append(os.path.join(
+ self.mkl_basedir, 'bin', 'intel64'))
+
+ mklfiles.append(os.path.join(self.mkl_basedir, 'lib',
+ 'intel64', 'libmkl.%s' % shlib_ext))
+
+ if ver >= LooseVersion('10.3.4') and ver < LooseVersion('11.1'):
+ mkldirs += [os.path.join('compiler', 'lib', 'intel64')]
+ elif ver >= LooseVersion('2017.0.0'):
+ mkldirs += [os.path.join('lib', 'intel64_lin')]
+ else:
+ mkldirs += [os.path.join('lib', 'intel64')]
+
+ else:
+ if self.cfg['m32']:
+ lib_subdir = '32'
+ else:
+ lib_subdir = 'em64t'
+ libs += [lib % {'suff': suff}
+ for lib in extralibs for suff in ['lp64', 'ilp64']]
+
+ mklfiles = [
+ os.path.join('lib', lib_subdir, 'libmkl.%s' % shlib_ext),
+ os.path.join('include', 'mkl.h'),
+ ]
+ mklfiles.extend([os.path.join('lib', lib_subdir, lib)
+ for lib in libs])
+ mkldirs = [os.path.join('lib', lib_subdir), os.path.join(
+ 'include', lib_subdir), 'interfaces']
+
+ custom_paths = {
+ 'files': mklfiles,
+ 'dirs': mkldirs,
+ }
+
+ super(EB_imkl, self).sanity_check_step(custom_paths=custom_paths)
diff --git a/Custom_Toolchains/linalg/intelmkl.py b/Custom_Toolchains/linalg/intelmkl.py
new file mode 100644
index 0000000000000000000000000000000000000000..8f46f7caf3805b867c25927f44bd2846c4e85391
--- /dev/null
+++ b/Custom_Toolchains/linalg/intelmkl.py
@@ -0,0 +1,214 @@
+##
+# Copyright 2012-2021 Ghent University
+#
+# This file is part of EasyBuild,
+# originally created by the HPC team of Ghent University (http://ugent.be/hpc/en),
+# with support of Ghent University (http://ugent.be/hpc),
+# the Flemish Supercomputer Centre (VSC) (https://www.vscentrum.be),
+# Flemish Research Foundation (FWO) (http://www.fwo.be/en)
+# and the Department of Economy, Science and Innovation (EWI) (http://www.ewi-vlaanderen.be/en).
+#
+# https://github.com/easybuilders/easybuild
+#
+# EasyBuild is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation v2.
+#
+# EasyBuild is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with EasyBuild. If not, see <http://www.gnu.org/licenses/>.
+##
+"""
+Support for Intel MKL as toolchain linear algebra library.
+:author: Stijn De Weirdt (Ghent University)
+:author: Kenneth Hoste (Ghent University)
+"""
+import os
+from distutils.version import LooseVersion
+
+from easybuild.toolchains.compiler.gcc import TC_CONSTANT_GCC
+from easybuild.toolchains.compiler.inteliccifort import TC_CONSTANT_INTELCOMP
+from easybuild.toolchains.compiler.pgi import TC_CONSTANT_PGI
+from easybuild.toolchains.mpi.intelmpi import TC_CONSTANT_INTELMPI
+from easybuild.toolchains.mpi.mpich import TC_CONSTANT_MPICH
+from easybuild.toolchains.mpi.mpich2 import TC_CONSTANT_MPICH2
+from easybuild.toolchains.mpi.mvapich2 import TC_CONSTANT_MVAPICH2
+from easybuild.toolchains.mpi.openmpi import TC_CONSTANT_OPENMPI
+from easybuild.tools.build_log import EasyBuildError
+from easybuild.tools.toolchain.linalg import LinAlg
+
+
+TC_CONSTANT_INTELMKL = 'IntelMKL'
+
+
+class IntelMKL(LinAlg):
+ """Support for Intel MKL."""
+
+ # library settings are inspired by http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor
+ BLAS_MODULE_NAME = ['imkl']
+ BLAS_LIB_MAP = {
+ "lp64": '_lp64',
+ "interface": None,
+ "interface_mt": None,
+ }
+ BLAS_LIB = ["mkl_%(interface)s%(lp64)s", "mkl_sequential", "mkl_core"]
+ BLAS_LIB_MT = ["mkl_%(interface)s%(lp64)s",
+ "mkl_%(interface_mt)s_thread", "mkl_core"]
+ BLAS_LIB_GROUP = True
+ BLAS_LIB_STATIC = True
+ BLAS_FAMILY = TC_CONSTANT_INTELMKL
+
+ LAPACK_MODULE_NAME = ['imkl']
+ LAPACK_IS_BLAS = True
+ LAPACK_FAMILY = TC_CONSTANT_INTELMKL
+
+ BLACS_MODULE_NAME = ['imkl']
+ BLACS_LIB = ["mkl_blacs%(mpi)s%(lp64)s"]
+ BLACS_LIB_MAP = {'mpi': None}
+ BLACS_LIB_GROUP = True
+ BLACS_LIB_STATIC = True
+
+ SCALAPACK_MODULE_NAME = ['imkl']
+ SCALAPACK_LIB = ["mkl_scalapack%(lp64_sc)s"]
+ SCALAPACK_LIB_MT = ["mkl_scalapack%(lp64_sc)s"]
+ SCALAPACK_LIB_MAP = {'lp64_sc': '_lp64'}
+ SCALAPACK_REQUIRES = ['LIBBLACS', 'LIBBLAS']
+ SCALAPACK_LIB_GROUP = True
+ SCALAPACK_LIB_STATIC = True
+
+ def __init__(self, *args, **kwargs):
+ """Toolchain constructor."""
+ class_constants = kwargs.setdefault('class_constants', [])
+ class_constants.extend(
+ ['BLAS_LIB_MAP', 'SCALAPACK_LIB', 'SCALAPACK_LIB_MT', 'SCALAPACK_LIB_MAP'])
+ super(IntelMKL, self).__init__(*args, **kwargs)
+
+ def set_variables(self):
+ """Set the variables"""
+
+ # for recent versions of Intel MKL, -ldl should be used for linking;
+ # the Intel MKL Link Advisor specifies to always do this,
+ # but it is only needed when statically linked with Intel MKL,
+ # and only strictly needed for some compilers (e.g. PGI)
+ mkl_version = self.get_software_version(self.BLAS_MODULE_NAME)[0]
+ if LooseVersion(mkl_version) >= LooseVersion('11') and self.COMPILER_FAMILY in [TC_CONSTANT_PGI]:
+ self.log.info(
+ "Adding -ldl as extra library when linking with Intel MKL libraries (for v11.x and newer)")
+ if self.LIB_EXTRA is None:
+ self.LIB_EXTRA = ['dl']
+ elif 'dl' not in self.LIB_EXTRA:
+ self.LIB_EXTRA.append('dl')
+
+ super(IntelMKL, self).set_variables()
+
+ def _set_blas_variables(self):
+ """Fix the map a bit"""
+ interfacemap = {
+ TC_CONSTANT_INTELCOMP: 'intel',
+ TC_CONSTANT_GCC: 'gf',
+ # Taken from https://www.pgroup.com/support/link.htm#mkl
+ TC_CONSTANT_PGI: 'intel',
+ }
+ try:
+ self.BLAS_LIB_MAP.update({
+ "interface": interfacemap[self.COMPILER_FAMILY],
+ })
+ except Exception:
+ raise EasyBuildError("_set_blas_variables: interface unsupported combination with MPI family %s",
+ self.COMPILER_FAMILY)
+
+ interfacemap_mt = {
+ TC_CONSTANT_INTELCOMP: 'intel',
+ TC_CONSTANT_GCC: 'gnu',
+ TC_CONSTANT_PGI: 'pgi',
+ }
+ try:
+ self.BLAS_LIB_MAP.update(
+ {"interface_mt": interfacemap_mt[self.COMPILER_FAMILY]})
+ except Exception:
+ raise EasyBuildError("_set_blas_variables: interface_mt unsupported combination with compiler family %s",
+ self.COMPILER_FAMILY)
+
+ if self.options.get('32bit', None):
+ # 32bit
+ self.BLAS_LIB_MAP.update({"lp64": ''})
+ if self.options.get('i8', None):
+ # ilp64/i8
+ self.BLAS_LIB_MAP.update({"lp64": '_ilp64'})
+ # CPP / CFLAGS
+ self.variables.nappend_el('CFLAGS', 'DMKL_ILP64')
+
+ # exact paths/linking statements depend on imkl version
+ found_version = self.get_software_version(self.BLAS_MODULE_NAME)[0]
+ ver = LooseVersion(found_version)
+ if ver < LooseVersion('10.3'):
+ if self.options.get('32bit', None):
+ self.BLAS_LIB_DIR = ['lib/32']
+ else:
+ self.BLAS_LIB_DIR = ['lib/em64t']
+ self.BLAS_INCLUDE_DIR = ['include']
+ else:
+ if self.options.get('32bit', None):
+ raise EasyBuildError("_set_blas_variables: 32-bit libraries not supported yet for IMKL v%s (> v10.3)",
+ found_version)
+ else:
+ if ver >= LooseVersion('2021'):
+ basedir = os.path.join('mkl', found_version)
+ else:
+ basedir = 'mkl'
+
+ self.BLAS_LIB_DIR = [os.path.join(basedir, 'lib', 'intel64')]
+ if ver >= LooseVersion('10.3.4') and ver < LooseVersion('11.1'):
+ self.BLAS_LIB_DIR.append(
+ os.path.join('compiler', 'lib', 'intel64'))
+ elif ver < LooseVersion('2021'):
+ self.BLAS_LIB_DIR.append(os.path.join('lib', 'intel64'))
+
+ self.BLAS_INCLUDE_DIR = [os.path.join(basedir, 'include')]
+
+ super(IntelMKL, self)._set_blas_variables()
+
+ def _set_blacs_variables(self):
+ mpimap = {
+ TC_CONSTANT_OPENMPI: '_openmpi',
+ TC_CONSTANT_INTELMPI: '_intelmpi',
+ TC_CONSTANT_MVAPICH2: '_intelmpi',
+ # use intelmpi MKL blacs library for both MPICH v2 and v3
+ # cfr. https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor
+ # note: MKL link advisor uses 'MPICH' for MPICH v1
+ TC_CONSTANT_MPICH2: '_intelmpi',
+ TC_CONSTANT_MPICH: '_intelmpi',
+ }
+ try:
+ self.BLACS_LIB_MAP.update({'mpi': mpimap[self.MPI_FAMILY]})
+ except Exception:
+ raise EasyBuildError("_set_blacs_variables: mpi unsupported combination with MPI family %s",
+ self.MPI_FAMILY)
+
+ self.BLACS_LIB_DIR = self.BLAS_LIB_DIR
+ self.BLACS_INCLUDE_DIR = self.BLAS_INCLUDE_DIR
+
+ super(IntelMKL, self)._set_blacs_variables()
+
+ def _set_scalapack_variables(self):
+ imkl_version = self.get_software_version(self.BLAS_MODULE_NAME)[0]
+ if LooseVersion(imkl_version) < LooseVersion('10.3'):
+ self.SCALAPACK_LIB.append("mkl_solver%(lp64)s_sequential")
+ self.SCALAPACK_LIB_MT.append("mkl_solver%(lp64)s")
+
+ if self.options.get('32bit', None):
+ # 32 bit
+ self.SCALAPACK_LIB_MAP.update({"lp64_sc": '_core'})
+
+ elif self.options.get('i8', None):
+ # ilp64/i8
+ self.SCALAPACK_LIB_MAP.update({"lp64_sc": '_ilp64'})
+
+ self.SCALAPACK_LIB_DIR = self.BLAS_LIB_DIR
+ self.SCALAPACK_INCLUDE_DIR = self.BLAS_INCLUDE_DIR
+
+ super(IntelMKL, self)._set_scalapack_variables()
diff --git a/Golden_Repo/g/gomkl/gomkl-2021.eb b/Golden_Repo/g/gomkl/gomkl-2021.eb
new file mode 100644
index 0000000000000000000000000000000000000000..3521b374e4a5a733fef64a96157e175a0b932241
--- /dev/null
+++ b/Golden_Repo/g/gomkl/gomkl-2021.eb
@@ -0,0 +1,29 @@
+easyblock = "Toolchain"
+
+name = 'gomkl'
+version = '2021'
+
+homepage = '(none)'
+description = """GCC and GFortran based compiler toolchain, ParaStation MPICH variant for MPI support and MKL"""
+
+site_contacts = 'sc@fz-juelich.de'
+
+toolchain = SYSTEM
+
+local_comp_name = 'GCC'
+local_comp_version = '10.3.0'
+local_comp = (local_comp_name, local_comp_version)
+
+# toolchain used to build dependencies
+local_comp_mpi_tc_name = 'gompi'
+local_comp_mpi_tc_ver = version
+local_comp_mpi_tc = (local_comp_mpi_tc_name, local_comp_mpi_tc_ver)
+
+# compiler toolchain dependencies
+dependencies = [
+ local_comp,
+ ('OpenMPI', '4.1.1', '', local_comp), # part of gompi toolchain
+ ('imkl', '2021.2.0', '', local_comp_mpi_tc),
+]
+
+moduleclass = 'toolchain'
diff --git a/Golden_Repo/i/imkl/imkl-2021.2.0-gompi-2021.eb b/Golden_Repo/i/imkl/imkl-2021.2.0-gompi-2021.eb
new file mode 100644
index 0000000000000000000000000000000000000000..873755856e1eeda9df70ed54602cf51822e54124
--- /dev/null
+++ b/Golden_Repo/i/imkl/imkl-2021.2.0-gompi-2021.eb
@@ -0,0 +1,24 @@
+name = 'imkl'
+version = '2021.2.0'
+
+homepage = 'http://software.intel.com/en-us/intel-mkl/'
+description = """Intel Math Kernel Library is a library of highly optimized,
+ extensively threaded math routines for science, engineering, and financial
+ applications that require maximum performance. Core math functions include
+ BLAS, LAPACK, ScaLAPACK, Sparse Solvers, Fast Fourier Transforms, Vector Math,
+ and more.
+"""
+
+site_contacts = 'Sebastian Achilles <s.achilles@fz-juelich.de>'
+
+toolchain = {'version': '2021', 'name': 'gompi'}
+
+# see https://software.intel.com/content/www/us/en/develop/articles/oneapi-standalone-components.html
+source_urls = [
+ 'https://registrationcenter-download.intel.com/akdlm/irc_nas/17757']
+sources = ['l_onemkl_p_%(version)s.296_offline.sh']
+checksums = ['816e9df26ff331d6c0751b86ed5f7d243f9f172e76f14e83b32bf4d1d619dbae']
+
+dontcreateinstalldir = 'True'
+
+moduleclass = 'numlib'
diff --git a/Golden_Repo/i/imkl/imkl-2021.2.0.eb b/Golden_Repo/i/imkl/imkl-2021.2.0.eb
new file mode 100644
index 0000000000000000000000000000000000000000..9fc08343d891d8ef526774af043ae70293e0f88a
--- /dev/null
+++ b/Golden_Repo/i/imkl/imkl-2021.2.0.eb
@@ -0,0 +1,28 @@
+name = 'imkl'
+version = '2021.2.0'
+
+homepage = 'http://software.intel.com/en-us/intel-mkl/'
+description = """Intel Math Kernel Library is a library of highly optimized,
+ extensively threaded math routines for science, engineering, and financial
+ applications that require maximum performance. Core math functions include
+ BLAS, LAPACK, ScaLAPACK, Sparse Solvers, Fast Fourier Transforms, Vector Math,
+ and more.
+"""
+
+site_contacts = 'Sebastian Achilles <s.achilles@fz-juelich.de>'
+
+toolchain = SYSTEM
+
+# see https://software.intel.com/content/www/us/en/develop/articles/oneapi-standalone-components.html
+source_urls = [
+ 'https://registrationcenter-download.intel.com/akdlm/irc_nas/17757']
+sources = ['l_onemkl_p_%(version)s.296_offline.sh']
+checksums = ['816e9df26ff331d6c0751b86ed5f7d243f9f172e76f14e83b32bf4d1d619dbae']
+
+dontcreateinstalldir = 'True'
+
+interfaces = False
+
+hidden = True
+
+moduleclass = 'numlib'