Merge pull request #3186 from easybuilders/revert-3184-20240208132538…

…_new_pr_cVUeQKlcyt

Revert "remove unused custom easyblock for PSI (`psi.py`)"

easybuild/easyblocks/p/psi.py

@@ -0,0 +1,254 @@
+##
+# Copyright 2013-2023 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 PSI, implemented as an easyblock
+
+@author: Kenneth Hoste (Ghent University)
+@author: Ward Poelmans (Ghent University)
+"""
+
+from easybuild.tools import LooseVersion
+import glob
+import os
+import shutil
+import tempfile
+
+import easybuild.tools.environment as env
+from easybuild.easyblocks.generic.cmakemake import CMakeMake
+from easybuild.easyblocks.generic.configuremake import ConfigureMake
+from easybuild.framework.easyconfig import BUILD
+from easybuild.tools.build_log import EasyBuildError
+from easybuild.tools.modules import get_software_root
+from easybuild.tools.run import run_cmd
+
+
+class EB_PSI(CMakeMake):
+    """
+    Support for building and installing PSI
+    """
+
+    def __init__(self, *args, **kwargs):
+        """Initialize class variables custom to PSI."""
+        super(EB_PSI, self).__init__(*args, **kwargs)
+
+        self.psi_srcdir = None
+        self.install_psi_objdir = None
+        self.install_psi_srcdir = None
+
+    @staticmethod
+    def extra_options():
+        """Extra easyconfig parameters specific to PSI."""
+        extra_vars = CMakeMake.extra_options()
+        extra_vars.update({
+            # always include running PSI unit tests (takes about 2h or less)
+            'runtest': ["tests TESTFLAGS='-u -q'", "Run tests included with PSI, without interruption.", BUILD],
+        })
+        # Doesn't work with out-of-source build
+        extra_vars['separate_build_dir'][0] = False
+        return extra_vars
+
+    def configure_step(self):
+        """
+        Configure build outside of source directory.
+        """
+        try:
+            objdir = os.path.join(self.builddir, 'obj')
+            os.makedirs(objdir)
+            os.chdir(objdir)
+        except OSError as err:
+            raise EasyBuildError("Failed to prepare for configuration of PSI build: %s", err)
+
+        env.setvar('F77FLAGS', os.getenv('F90FLAGS'))
+
+        # In order to create new plugins with PSI, it needs to know the location of the source
+        # and the obj dir after install. These env vars give that information to the configure script.
+        self.psi_srcdir = os.path.basename(self.cfg['start_dir'].rstrip(os.sep))
+        self.install_psi_objdir = os.path.join(self.installdir, 'obj')
+        self.install_psi_srcdir = os.path.join(self.installdir, self.psi_srcdir)
+        env.setvar('PSI_OBJ_INSTALL_DIR', self.install_psi_objdir)
+        env.setvar('PSI_SRC_INSTALL_DIR', self.install_psi_srcdir)
+
+        # explicitely specify Python binary to use
+        pythonroot = get_software_root('Python')
+        if not pythonroot:
+            raise EasyBuildError("Python module not loaded.")
+
+        # pre 4.0b5, they were using autotools, on newer it's CMake
+        if LooseVersion(self.version) <= LooseVersion("4.0b5") and self.name == "PSI":
+            # Use EB Boost
+            boostroot = get_software_root('Boost')
+            if not boostroot:
+                raise EasyBuildError("Boost module not loaded.")
+
+            self.log.info("Using configure based build")
+            env.setvar('PYTHON', os.path.join(pythonroot, 'bin', 'python'))
+            env.setvar('USE_SYSTEM_BOOST', 'TRUE')
+
+            if self.toolchain.options.get('usempi', None):
+                # PSI doesn't require a Fortran compiler itself, but may require it to link to BLAS/LAPACK correctly
+                # we should always specify the sequential Fortran compiler,
+                # to avoid problems with -lmpi vs -lmpi_mt during linking
+                fcompvar = 'F77_SEQ'
+            else:
+                fcompvar = 'F77'
+
+            # update configure options
+            # using multi-threaded BLAS/LAPACK is important for performance,
+            # cfr. http://sirius.chem.vt.edu/psi4manual/latest/installfile.html#sec-install-iii
+            opt_vars = [
+                ('cc', 'CC'),
+                ('cxx', 'CXX'),
+                ('fc', fcompvar),
+                ('libdirs', 'LDFLAGS'),
+                ('blas', 'LIBBLAS_MT'),
+                ('lapack', 'LIBLAPACK_MT'),
+            ]
+            for (opt, var) in opt_vars:
+                self.cfg.update('configopts', "--with-%s='%s'" % (opt, os.getenv(var)))
+
+            # -DMPICH_IGNORE_CXX_SEEK dances around problem with order of stdio.h and mpi.h headers
+            # both define SEEK_SET, this makes the one for MPI be ignored
+            self.cfg.update('configopts', "--with-opt='%s -DMPICH_IGNORE_CXX_SEEK'" % os.getenv('CFLAGS'))
+
+            # specify location of Boost
+            self.cfg.update('configopts', "--with-boost=%s" % boostroot)
+
+            # enable support for plugins
+            self.cfg.update('configopts', "--with-plugins")
+
+            ConfigureMake.configure_step(self, cmd_prefix=self.cfg['start_dir'])
+        else:
+            self.log.info("Using CMake based build")
+            self.cfg.update('configopts', ' -DPYTHON_EXECUTABLE=%s' % os.path.join(pythonroot, 'bin', 'python'))
+            if self.name == 'PSI4' and LooseVersion(self.version) >= LooseVersion("1.2"):
+                self.log.info("Remove the CMAKE_BUILD_TYPE test in PSI4 source and the downloaded dependencies!")
+                self.log.info("Use PATCH_COMMAND in the corresponding CMakeLists.txt")
+                self.cfg['build_type'] = 'EasyBuildRelease'
+
+            if self.toolchain.options.get('usempi', None):
+                self.cfg.update('configopts', " -DENABLE_MPI=ON")
+
+            if get_software_root('imkl'):
+                self.cfg.update('configopts', " -DENABLE_CSR=ON -DBLAS_TYPE=MKL")
+
+            if self.name == 'PSI4':
+                pcmsolverroot = get_software_root('PCMSolver')
+                if pcmsolverroot:
+                    if LooseVersion(self.version) >= LooseVersion("1.1"):
+                        pcmsolver = 'PCMSolver'
+                    else:
+                        pcmsolver = 'PCMSOLVER'
+                    self.cfg.update('configopts', " -DENABLE_%s=ON" % pcmsolver)
+                    if LooseVersion(self.version) < LooseVersion("1.2"):
+                        self.cfg.update('configopts', " -DPCMSOLVER_ROOT=%s" % pcmsolverroot)
+                    else:
+                        self.cfg.update('configopts', " -DCMAKE_INSIST_FIND_PACKAGE_PCMSolver=ON "
+                                        "-DPCMSolver_DIR=%s/share/cmake/PCMSolver" % pcmsolverroot)
+
+                chempsroot = get_software_root('CheMPS2')
+                if chempsroot:
+                    if LooseVersion(self.version) >= LooseVersion("1.1"):
+                        chemps2 = 'CheMPS2'
+                    else:
+                        chemps2 = 'CHEMPS2'
+                    self.cfg.update('configopts', " -DENABLE_%s=ON" % chemps2)
+                    if LooseVersion(self.version) < LooseVersion("1.2"):
+                        self.cfg.update('configopts', " -DCHEMPS2_ROOT=%s" % chempsroot)
+                    else:
+                        self.cfg.update('configopts', " -DCMAKE_INSIST_FIND_PACKAGE_CheMPS2=ON "
+                                        "-DCheMPS2_DIR=%s/share/cmake/CheMPS2" % chempsroot)
+
+                #  Be aware, PSI4 wants exact versions of the following deps! built with CMake!!
+                #  If you want to use non-CMake build versions, the you have to provide the
+                #  corresponding Find<library-name>.cmake scripts
+                #  In PSI4 version 1.2.1, you can check the corresponding CMakeLists.txt file
+                #  in external/upstream/<library-name>/
+                if LooseVersion(self.version) >= LooseVersion("1.2"):
+                    for dep in ['libxc', 'Libint', 'pybind11', 'gau2grid']:
+                        deproot = get_software_root(dep)
+                        if deproot:
+                            self.cfg.update('configopts', " -DCMAKE_INSIST_FIND_PACKAGE_%s=ON" % dep)
+                            dep_dir = os.path.join(deproot, 'share', 'cmake', dep)
+                            self.cfg.update('configopts', " -D%s_DIR=%s " % (dep, dep_dir))
+
+            CMakeMake.configure_step(self, srcdir=self.cfg['start_dir'])
+
+    def install_step(self):
+        """Custom install procedure for PSI."""
+        super(EB_PSI, self).install_step()
+
+        # the obj and unpacked sources must remain available for working with plugins
+        try:
+            for subdir in ['obj', self.psi_srcdir]:
+                # copy symlinks as symlinks to work around broken symlinks
+                shutil.copytree(os.path.join(self.builddir, subdir), os.path.join(self.installdir, subdir),
+                                symlinks=True)
+        except OSError as err:
+            raise EasyBuildError("Failed to copy obj and unpacked sources to install dir: %s", err)
+
+    def test_step(self):
+        """
+        Run the testsuite of PSI4
+        """
+        testdir = tempfile.mkdtemp()
+        env.setvar('PSI_SCRATCH', testdir)
+        if self.name == 'PSI4' and LooseVersion(self.version) >= LooseVersion("1.2"):
+            if self.cfg['runtest']:
+                paracmd = ''
+                # Run ctest parallel, but limit to maximum 4 jobs (in case of slow disks)
+                if self.cfg['parallel']:
+                    if self.cfg['parallel'] > 4:
+                        paracmd = '-j 4'
+                    else:
+                        paracmd = "-j %s" % self.cfg['parallel']
+                cmd = "ctest %s %s" % (paracmd, self.cfg['runtest'])
+                run_cmd(cmd, log_all=True, simple=False)
+        else:
+            super(EB_PSI, self).test_step()
+
+        try:
+            shutil.rmtree(testdir)
+        except OSError as err:
+            raise EasyBuildError("Failed to remove test directory %s: %s", testdir, err)
+
+    def sanity_check_step(self):
+        """Custom sanity check for PSI."""
+        custom_paths = {
+            'files': ['bin/psi4'],
+            'dirs': ['include', ('share/psi', 'share/psi4')],
+        }
+        super(EB_PSI, self).sanity_check_step(custom_paths=custom_paths)
+
+    def make_module_extra(self):
+        """Custom variables for PSI module."""
+        txt = super(EB_PSI, self).make_module_extra()
+        share_dir = os.path.join(self.installdir, 'share')
+        if os.path.exists(share_dir):
+            psi4datadir = glob.glob(os.path.join(share_dir, 'psi*'))
+            if len(psi4datadir) == 1:
+                txt += self.module_generator.set_environment('PSI4DATADIR', psi4datadir[0])
+            else:
+                raise EasyBuildError("Failed to find exactly one PSI4 data dir: %s", psi4datadir)
+        return txt