Add numexpr EasyBlock

Custom_EasyBlocks/README.md

@@ -35,6 +35,12 @@ Overview of the custom EasyBlocks.
 - __*needed because*__ https://github.com/easybuilders/easybuild-easyblocks/pull/2593
 - __*can not be removed*__ Once the PR is merged upstream. Likely with v4.5.0
 
+## numexpr
+
+- __*added by*__ s.achilles
+- __*needed because*__ https://github.com/easybuilders/easybuild-easyblocks/pull/2678
+- __*can not be removed*__ until the PR is merged upstream. Likely with v4.5.4
+
 ## NVIDIA_DRIVER
 
 - __*added by*__ d.alvarez

Custom_EasyBlocks/numexpr.py

+##
+# Copyright 2019-2021 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 building and installing numexpr, implemented as an easyblock
+"""
+import os
+from distutils.version import LooseVersion
+
+from easybuild.easyblocks.generic.pythonpackage import PythonPackage
+from easybuild.tools.filetools import write_file
+from easybuild.tools.modules import get_software_root, get_software_version
+from easybuild.tools.systemtools import get_cpu_features
+
+
+class EB_numexpr(PythonPackage):
+    """Support for building/installing numexpr."""
+
+    @staticmethod
+    def extra_options():
+        """Override some custom easyconfig parameters specifically for numexpr."""
+        extra_vars = PythonPackage.extra_options()
+
+        extra_vars['download_dep_fail'][0] = True
+        extra_vars['use_pip'][0] = True
+
+        return extra_vars
+
+    def __init__(self, *args, **kwargs):
+        """Initialisation of custom class variables for numexpr."""
+        super(EB_numexpr, self).__init__(*args, **kwargs)
+
+        self.imkl_root = None
+
+    def configure_step(self):
+        """Custom configuration procedure for numexpr."""
+        super(EB_numexpr, self).configure_step()
+
+        self.imkl_root = get_software_root('imkl')
+
+        # if Intel MKL is available, set up site.cfg such that the right VML library is used;
+        # this makes a *big* difference in terms of performance;
+        # see also https://github.com/pydata/numexpr/blob/master/site.cfg.example
+        if self.imkl_root:
+
+            # figure out which VML library to link to
+            cpu_features = get_cpu_features()
+            if 'avx512f' in cpu_features:
+                mkl_vml_lib = 'mkl_vml_avx512'
+            elif 'avx2' in cpu_features:
+                mkl_vml_lib = 'mkl_vml_avx2'
+            elif 'avx' in cpu_features:
+                mkl_vml_lib = 'mkl_vml_avx'
+            else:
+                # use default kernels as fallback for non-AVX systems
+                mkl_vml_lib = 'mkl_vml_def'
+
+            mkl_ver = get_software_version('imkl')
+
+            if LooseVersion(mkl_ver) >= LooseVersion('2021'):
+                mkl_lib_dirs = [
+                    os.path.join(self.imkl_root, 'mkl',
+                                 'latest', 'lib', 'intel64'),
+                ]
+                mkl_include_dirs = os.path.join(
+                    self.imkl_root, 'mkl', 'latest', 'include')
+                mkl_libs = ['mkl_rt', mkl_vml_lib]
+            else:
+                mkl_lib_dirs = [
+                    os.path.join(self.imkl_root, 'mkl', 'lib', 'intel64'),
+                    os.path.join(self.imkl_root, 'lib', 'intel64'),
+                ]
+                mkl_include_dirs = os.path.join(
+                    self.imkl_root, 'mkl', 'include')
+                mkl_libs = ['mkl_intel_lp64', 'mkl_intel_thread',
+                            'mkl_core', 'mkl_def', mkl_vml_lib, 'iomp5']
+
+            site_cfg_txt = '\n'.join([
+                "[mkl]",
+                "include_dirs = %s" % mkl_include_dirs,
+                "library_dirs = %s" % os.pathsep.join(
+                    mkl_lib_dirs + self.toolchain.get_variable('LDFLAGS', typ=list)),
+            ])
+
+            if LooseVersion(self.version) >= LooseVersion("2.8.0"):
+                site_cfg_txt = '\n'.join([
+                    site_cfg_txt,
+                    "libraries = %s" % os.pathsep.join(mkl_libs),
+                ])
+            else:
+                site_cfg_txt = '\n'.join([
+                    site_cfg_txt,
+                    "mkl_libs = %s" % ', '.join(mkl_libs),
+                ])
+            write_file('site.cfg', site_cfg_txt)
+
+    def sanity_check_step(self):
+        """Custom sanity check for numexpr."""
+
+        custom_commands = []
+
+        # if Intel MKL is available, make sure VML is used
+        if self.imkl_root:
+            custom_commands.append(
+                "python -c 'import numexpr; assert(numexpr.use_vml)'")
+
+        return super(EB_numexpr, self).sanity_check_step(custom_commands=custom_commands)