Merge branch 'gomkl2021' of...

Merge branch 'gomkl2021' of https://gitlab.version.fz-juelich.de/achilles4/easybuild-repository into new_toolchains_2020

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

Custom_Toolchains/linalg/intelmkl.py

+##
+# 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()

Golden_Repo/g/gomkl/gomkl-2021.eb

+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'

Golden_Repo/i/imkl/imkl-2021.2.0-gompi-2021.eb

+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'

Golden_Repo/i/imkl/imkl-2021.2.0.eb

+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'