From d1d4efadb206adbfc55042d13a2fb0d51f7f92fd Mon Sep 17 00:00:00 2001
From: Sebastian Achilles <s.achilles@fz-juelich.de>
Date: Sun, 13 Feb 2022 12:18:19 +0100
Subject: [PATCH] Add numexpr EasyBlock
---
Custom_EasyBlocks/README.md | 6 ++
Custom_EasyBlocks/numexpr.py | 128 +++++++++++++++++++++++++++++++++++
2 files changed, 134 insertions(+)
create mode 100644 Custom_EasyBlocks/numexpr.py
diff --git a/Custom_EasyBlocks/README.md b/Custom_EasyBlocks/README.md
index 381fdf65b..6e3f0450a 100644
--- a/Custom_EasyBlocks/README.md
+++ b/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
diff --git a/Custom_EasyBlocks/numexpr.py b/Custom_EasyBlocks/numexpr.py
new file mode 100644
index 000000000..965987a56
--- /dev/null
+++ b/Custom_EasyBlocks/numexpr.py
@@ -0,0 +1,128 @@
+##
+# 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)
--
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