add easyblock for ELSI

easybuild/easyblocks/e/elsi.py

@@ -0,0 +1,156 @@
+##
+# Copyright 2009-2019 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 ELSI, implemented as an easyblock
+
+@author: Miguel Dias Costa (National University of Singapore)
+"""
+import os
+import re
+from easybuild.easyblocks.generic.cmakemake import CMakeMake, setup_cmake_env
+from easybuild.framework.easyconfig import CUSTOM
+from easybuild.tools.build_log import EasyBuildError
+from easybuild.tools.modules import get_software_root, get_software_version
+from easybuild.tools.systemtools import get_shared_lib_ext
+
+
+class EB_ELSI(CMakeMake):
+    """Support for building ELSI."""
+
+    def __init__(self, *args, **kwargs):
+        """Initialize ELSI-specific variables."""
+        super(EB_ELSI, self).__init__(*args, **kwargs)
+        self.enable_sips = False
+        self.env_suff = '_MT' if self.toolchain.options.get('openmp', None) else ''
+
+    @staticmethod
+    def extra_options():
+        """Define custom easyconfig parameters for ELSI."""
+        extra_vars = {
+            'build_internal_pexsi': [True, "Build internal PEXSI solver", CUSTOM],
+            'build_shared_libs': [True, "Build shared libraries instead of static", CUSTOM],
+        }
+        return CMakeMake.extra_options(extra_vars)
+
+    def configure_step(self):
+        """Custom configure procedure for ELSI."""
+
+        self.cfg['separate_build_dir'] = True
+
+        if self.cfg['build_shared_libs']:
+            self.cfg.update('configopts', "-DBUILD_SHARED_LIBS=ON")
+
+        if self.cfg['runtest']:
+            self.cfg.update('configopts', "-DENABLE_TESTS=ON")
+            self.cfg.update('configopts', "-DENABLE_C_TESTS=ON")
+            self.cfg['runtest'] = 'test'
+
+        setup_cmake_env(self.toolchain)
+
+        external_libs = []
+        inc_paths = os.environ['CMAKE_INCLUDE_PATH'].split(':')
+        lib_paths = os.environ['CMAKE_LIBRARY_PATH'].split(':')
+
+        elpa_root = get_software_root('ELPA')
+        if elpa_root:
+            self.log.info("Using external ELPA.")
+            self.cfg.update('configopts', "-DUSE_EXTERNAL_ELPA=ON")
+            elpa_lib = 'elpa_openmp' if self.toolchain.options.get('openmp', None) else 'elpa'
+            inc_paths.append(os.path.join(elpa_root, 'include', '%s-%s' % (elpa_lib, get_software_version('ELPA')),
+                                          'modules'))
+            external_libs.extend([elpa_lib])
+        else:
+            self.log.info("No external ELPA specified as dependency, building internal ELPA.")
+
+        pexsi = get_software_root('PEXSI')
+        if pexsi and self.cfg['build_internal_pexsi']:
+            raise EasyBuildError("Both build_internal_pexsi and external PEXSI dependency found, only one can be set.")
+        if pexsi or self.cfg['build_internal_pexsi']:
+            self.log.info("Enabling PEXSI solver.")
+            self.cfg.update('configopts', "-DENABLE_PEXSI=ON")
+            if pexsi:
+                self.log.info("Using external PEXSI.")
+                self.cfg.update('configopts', "-DUSE_EXTERNAL_PEXSI=ON")
+                external_libs.append('pexsi')
+            else:
+                self.log.info("No external PEXSI specified as dependency, building internal PEXSI.")
+
+        slepc = get_software_root('SLEPc')
+        if slepc:
+            if self.cfg['build_internal_pexsi']:
+                # ELSI's internal PEXSI also builds internal PT-SCOTCH and SuperLU_DIST
+                raise EasyBuildError("Cannot use internal PEXSI with external SLEPc, due to conflicting dependencies.")
+            self.enable_sips = True
+            self.log.info("Enabling SLEPc-SIPs solver.")
+            self.cfg.update('configopts', "-DENABLE_SIPS=ON")
+            external_libs.extend(['slepc', 'petsc', 'HYPRE', 'umfpack', 'klu', 'cholmod', 'btf', 'ccolamd', 'colamd',
+                                  'camd', 'amd', 'suitesparseconfig', 'metis', 'ptesmumps',
+                                  'ptscotchparmetis', 'ptscotch', 'ptscotcherr', 'esmumps', 'scotch', 'scotcherr',
+                                  'stdc++', 'dl'])
+            if get_software_root('imkl') or get_software_root('FFTW'):
+                external_libs.extend(re.findall(r'lib(.*?)\.a', os.environ['FFTW_STATIC_LIBS%s' % self.env_suff]))
+            else:
+                raise EasyBuildError("Could not find FFTW library or interface.")
+
+        if get_software_root('imkl') or get_software_root('ScaLAPACK'):
+            external_libs.extend(re.findall(r'lib(.*?)\.a', os.environ['SCALAPACK%s_STATIC_LIBS' % self.env_suff]))
+        else:
+            raise EasyBuildError("Could not find ScaLAPACK library or interface.")
+
+        external_libs.extend(re.findall(r'-l(.*?)\b', os.environ['LIBS']))
+
+        self.cfg.update('configopts', "-DLIBS='%s'" % ';'.join(external_libs))
+        self.cfg.update('configopts', "-DLIB_PATHS='%s'" % ';'.join(lib_paths))
+        self.cfg.update('configopts', "-DINC_PATHS='%s'" % ';'.join(inc_paths))
+
+        super(EB_ELSI, self).configure_step()
+
+    def sanity_check_step(self):
+        """Custom sanity check for ELSI."""
+
+        libs = ['elsi', 'fortjson', 'MatrixSwitch', 'NTPoly', 'OMM']
+        modules = [lib.lower() for lib in libs if lib != 'OMM']
+        modules.extend(['omm_ops', 'omm_params', 'omm_rand'])
+
+        if self.cfg['build_internal_pexsi']:
+            modules.append('elsi_pexsi')
+            libs.extend(['pexsi', 'ptscotch', 'ptscotcherr', 'ptscotchparmetis',
+                         'scotch', 'scotcherr', 'scotchmetis', 'superlu_dist'])
+
+        if self.enable_sips:
+            modules.append('elsi_sips')
+            libs.append('sips')
+
+        libext = get_shared_lib_ext() if self.cfg['build_shared_libs'] else 'a'
+
+        module_paths = [os.path.join('include', '%s.mod' % mod) for mod in modules]
+        lib_paths = [os.path.join('lib', 'lib%s.%s' % (lib, libext)) for lib in libs]
+
+        custom_paths = {
+            'files': module_paths + lib_paths,
+            'dirs': [],
+        }
+
+        super(EB_ELSI, self).sanity_check_step(custom_paths=custom_paths)