diff --git a/Custom_EasyBlocks/cpmd.py b/Custom_EasyBlocks/cpmd.py
new file mode 100644
index 0000000000000000000000000000000000000000..25b38296877dd66301ef190bc1d46b1c8a5f3c3c
--- /dev/null
+++ b/Custom_EasyBlocks/cpmd.py
@@ -0,0 +1,322 @@
+##
+# Copyright 2016 Landcare Research NZ Ltd
+#
+# 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://vscentrum.be/nl/en),
+# the Hercules foundation (http://www.herculesstichting.be/in_English)
+# and the Department of Economy, Science and Innovation (EWI) (http://www.ewi-vlaanderen.be/en).
+#
+# http://github.com/hpcugent/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 CPMD, implemented as an easyblock
+
+@author: Benjamin Roberts (Landcare Research NZ Ltd)
+@author: Damian Alvarez (Forschungszentrum Juelich GmbH)
+"""
+
+
+#August 27, 2021 (tm)
+#configuration and build step are done incorrectly
+#generating the preprocessed source and object files in installdir/obj
+#the pseudo-fix is to remove installdir/obj as postinstallcmds from the easyconfig file
+#the documentation was missing and is now added in a somewhat weird procedure
+#to the builddir and subsequently copied to the installdir/doc via postinstallcmds from the easyconfig file
+#the hybrid MPI/OMP version can solely installed through the openmp toolchain option
+#the cuda implementation is ignored
+#
+
+from distutils.version import LooseVersion
+import glob
+import os
+import platform
+import re
+import shutil
+import sys
+
+from easybuild.easyblocks.generic.configuremake import ConfigureMake
+from easybuild.framework.easyconfig import CUSTOM
+from easybuild.tools.build_log import EasyBuildError
+import easybuild.tools.environment as env
+from easybuild.tools.filetools import apply_regex_substitutions, extract_file
+from easybuild.tools.modules import get_software_root, get_software_version
+from easybuild.tools.run import run_cmd
+from easybuild.tools.systemtools import get_os_type
+import easybuild.tools.toolchain as toolchain
+
+class EB_CPMD(ConfigureMake):
+ """
+ Support for building CPMD
+ """
+
+ @staticmethod
+ def extra_options():
+ """Custom easyconfig parameters for CPMD."""
+ extra_vars = {
+ 'base_configuration': [None, "Base configuration from which to start (file name)", CUSTOM],
+ }
+ return ConfigureMake.extra_options(extra_vars)
+
+ def prepare_step(self):
+ super(EB_CPMD, self).prepare_step()
+
+ # create install directory and make sure it does not get cleaned up again in the install step;
+ # the first configure iteration already puts things in place in the install directory,
+ # so that shouldn't get cleaned up afterwards...
+ self.log.info("Creating install dir %s before starting configure-build-install iterations", self.installdir)
+ self.make_installdir()
+ self.cfg['keeppreviousinstall'] = True
+
+ def configure_step(self, cmd_prefix=''):
+ """
+ Configure step
+ """
+
+ config_file_candidates = []
+
+ for confdirname in ["configure", "CONFIGURE"]:
+ config_file_prefix = os.path.join(self.builddir, "CPMD", confdirname)
+ if os.path.isdir(config_file_prefix):
+ break
+ else:
+ raise EasyBuildError("No directory containing configuration files. Please review source tarball contents, and amend the EasyBlock if necessary")
+
+ # Work out a starting configuration file if one is not supplied in the easyconfig
+ if self.cfg['base_configuration']:
+ config_file_base = self.cfg['base_configuration']
+ else:
+ os_type_mappings = {
+ "LINUX" : "LINUX",
+ "DARWIN" : "MACOSX",
+ }
+ os_type = os_type_mappings[get_os_type().upper()]
+ machine = ""
+ if os_type != "MACOSX":
+ machine = platform.machine().upper()
+
+ config_file_base = os_type
+ if len(machine) > 0:
+ config_file_base += "-" + machine
+
+ if self.toolchain.comp_family() in [toolchain.INTELCOMP]:
+ config_file_base += "-INTEL"
+
+ # enable MPI support if desired
+ if self.toolchain.options.get('usempi', None):
+ config_file_base += "-MPI"
+
+ # Note that the -FFTW and -FFTW3 options are always at the end
+ # of the configuration file name, so this block needs to come
+ # last within the "else".
+ # Also, only version 3 or greater of FFTW is useful for CPMD.
+ if get_software_root('imkl') or (get_software_root('FFTW') and LooseVersion(get_software_version('FFTW')) >= LooseVersion('3.0')):
+ config_file_base += "-FFTW"
+ config_file_candidates.append(config_file_base + "3")
+
+ config_file_candidates.append(config_file_base)
+
+ selected_base_config = None
+ selected_full_config = None
+ for cfc in config_file_candidates:
+ self.log.info("Trying configuration file: %s", cfc)
+ config_file_full = os.path.join(config_file_prefix, cfc)
+ if os.path.isfile(config_file_full):
+ selected_base_config = cfc
+ selected_full_config = config_file_full
+ self.log.info("Selected %s as base configuration file", cfc)
+ break
+
+ if selected_base_config is None:
+ raise EasyBuildError("Base configuration file does not exist. Please edit base_configuration or review the CPMD easyblock.")
+
+ try:
+ apply_regex_substitutions(selected_full_config, [
+ # Better to get CC and FC from the EasyBuild environment in this instance
+ (r"^(\s*CC=.*)", r"#\1"),
+ (r"^(\s*FC=.*)", r"#\1"),
+ (r"^(\s*LD)=.*", r"\1='$(FC)'"),
+ ])
+ except IOError as err:
+ raise EasyBuildError("Failed to patch %s: %s", selected_base_config, err)
+
+ if self.cfg['configure_cmd_prefix']:
+ if cmd_prefix:
+ tup = (cmd_prefix, self.cfg['configure_cmd_prefix'])
+ self.log.debug("Specified cmd_prefix '%s' is overruled by configure_cmd_prefix '%s'" % tup)
+ cmd_prefix = self.cfg['configure_cmd_prefix']
+
+ if self.cfg['tar_config_opts']:
+ # setting am_cv_prog_tar_ustar avoids that configure tries to figure out
+ # which command should be used for tarring/untarring
+ # am__tar and am__untar should be set to something decent (tar should work)
+ tar_vars = {
+ 'am__tar': 'tar chf - "$$tardir"',
+ 'am__untar': 'tar xf -',
+ 'am_cv_prog_tar_ustar': 'easybuild_avoid_ustar_testing'
+ }
+ for (key, val) in tar_vars.items():
+ self.cfg.update('preconfigopts', "%s='%s'" % (key, val))
+
+ options = [self.cfg['configopts']]
+
+ # enable OpenMP support if desired
+ if self.toolchain.options.get('openmp', None) and LooseVersion(self.version) >= LooseVersion('4.0'):
+ options.append("-omp")
+
+ # This "option" has to come last as it's the chief argument, coming after
+ # all flags and so forth.
+ options.append(selected_base_config)
+
+ # I'm not sure when mkconfig.sh changed to configure.sh. Assuming 4.0
+ # for the sake of the argument.
+ if LooseVersion(self.version) >= LooseVersion('4.0'):
+ config_exe = 'configure.sh'
+ else:
+ config_exe = 'mkconfig.sh'
+ options.append('-BIN={0}'.format(os.path.join(self.installdir, "bin")))
+ options.append('>')
+ options.append(os.path.join(self.installdir, "Makefile"))
+
+ cmd = "%(preconfigopts)s %(cmd_prefix)s./%(config_exe)s %(prefix_opt)s%(installdir)s %(configopts)s" % {
+ 'preconfigopts': self.cfg['preconfigopts'],
+ 'cmd_prefix': cmd_prefix,
+ 'config_exe': config_exe,
+ 'prefix_opt': self.cfg['prefix_opt'],
+ 'installdir': self.installdir,
+ 'configopts': ' '.join(options),
+ }
+
+ (out, _) = run_cmd(cmd, log_all=True, simple=False)
+
+ return out
+
+ def build_step(self):
+
+ """
+ Make some changes to files in order to make the build process more EasyBuild-friendly
+ """
+ os.chdir(self.installdir)
+ if LooseVersion(self.version) < LooseVersion('4.0'):
+ os.mkdir("bin")
+ # Master configure script
+ makefile = os.path.join(self.installdir, "Makefile")
+ try:
+ apply_regex_substitutions(makefile, [
+ (r"^(\s*LFLAGS\s*=.*[^\w-])-L/usr/lib64/atlas/([^\w-].*)$", r"\1\2"),
+ (r"^(\s*LFLAGS\s*=.*[^\w-])-llapack([^\w-].*)$", r"\1\2"),
+ (r"^(\s*LFLAGS\s*=.*[^\w-])-lblas([^\w-].*)$", r"\1\2"),
+ (r"^(\s*LFLAGS\s*=.*[^\w-])-lfftw([^\w-].*)$", r"\1\2"),
+ ])
+ if self.toolchain.comp_family() in [toolchain.INTELCOMP]:
+ preproc_flag = "-fpp"
+ ar_exe = "xiar -ruv"
+ apply_regex_substitutions(makefile, [
+ (r"^(\s*AR\s*=).*", r"\1 {0}".format(ar_exe))
+ ])
+ if LooseVersion(self.version) < LooseVersion('4.0'):
+ apply_regex_substitutions(makefile, [
+ (r"^(\s*CFLAGS\s*=.*[^\w-])-O2([^\w-].*)$", r"\1\2"),
+ (r"^(\s*CFLAGS\s*=.*[^\w-])-Wall([^\w-].*)$", r"\1\2"),
+ (r"^(\s*CPPFLAGS\s*=.*[^\w-])-D__PGI([^\w-].*)$", r"\1\2"),
+ (r"^(\s*CPPFLAGS\s*=.*[^\w-])-D__GNU([^\w-].*)$", r"\1\2"),
+ (r"^(\s*FFLAGS\s*=.*[^\w-])-O2([^\w-].*)$", r"\1\2"),
+ (r"^(\s*FFLAGS\s*=.*[^\w-])-fcray-pointer([^\w-].*)$", r"\1\2"),
+ ])
+
+ if preproc_flag is None:
+ preproc_flag = ''
+
+ apply_regex_substitutions(makefile, [
+ (r"^(\s*CPPFLAGS\s*=.*)", r"\1 {0}".format(os.getenv('CPPFLAGS'))),
+ (r"^(\s*CFLAGS\s*=.*)", r"\1 {0}".format(os.getenv('CFLAGS'))),
+ (r"^(\s*FFLAGS\s*=.*)", r"\1 {0}".format(os.getenv('FFLAGS'))),
+ (r"^(\s*LFLAGS\s*=.*)", r"\1 {0}".format(os.getenv('LDFLAGS'))),
+
+ # Allow to define own XFLAGS
+ (r"# CPPFLAGS =", r"CPPFLAGS +="),
+ (r"# CFLAGS =", r"CFLAGS +="),
+ (r"# FFLAGS =", r"FFLAGS +="),
+ (r"# LFLAGS =", r"LFLAGS +="),
+
+ # Add preprocessing options to FFLAGS and NOOPT_FLAG
+ (r"NOOPT_FLAG =", r"NOOPT_FLAG = {0}".format(preproc_flag)),
+ (r"FFLAGS =", r"FFLAGS = {0}".format(preproc_flag)),
+
+ ])
+ if self.toolchain.options.get('openmp', None):
+ apply_regex_substitutions(makefile, [
+ (r"^(\s*LFLAGS\s*=.*)", r"\1 {0} {1}".format(os.getenv('LIBLAPACK_MT'), os.getenv('LIBBLAS_MT')))
+ ])
+ else:
+ apply_regex_substitutions(makefile, [
+ (r"^(\s*LFLAGS\s*=.*)", r"\1 {0} {1}".format(os.getenv('LIBLAPACK'), os.getenv('LIBBLAS')))
+ ])
+ apply_regex_substitutions(makefile, [
+ (r"^(\s*LFLAGS\s*=.*)", r"\1 {0}".format(os.getenv('LIBFFT'))),
+ ])
+
+ if get_software_root('imkl'):
+ if LooseVersion(self.version) < LooseVersion('4.0'):
+ apply_regex_substitutions(makefile, [
+ (r"(\s+)-DFFT_FFTW(\s+)", r"\1-DFFT_DEFAULT -DINTEL_MKL\2"),
+ ])
+ if LooseVersion(self.version) >= LooseVersion('4.0'):
+ apply_regex_substitutions(makefile, [
+ (r"^(\s*CC\s*=.*)", r"#\1"),
+ (r"^(\s*FC\s*=.*)", r"#\1"),
+ ])
+ except IOError as err:
+ raise EasyBuildError("Failed to patch %s: %s", makefile, err)
+
+ super(EB_CPMD, self).build_step()
+
+ def extract_step(self):
+ """
+ Unpack the source files.
+ """
+ for src in self.src:
+ if 'pseudo' in src['name']:
+ self.log.info("Not extracting %s, treating it as pseudopotentials to be installed separately" % src['name'])
+ elif 'pdf' in src['name']:
+ self.log.info("copy %(srx)s to %(self.builddir)s ")
+ cmd="cp %s %s " % (src['path'],self.builddir)
+ self.log.info(cmd)
+ run_cmd(cmd, log_all=True)
+ else:
+ self.log.info("Unpacking source %s" % src['name'])
+ srcdir = extract_file(src['path'], self.builddir, cmd=src['cmd'], extra_options=self.cfg['unpack_options'])
+ if srcdir:
+ self.src[self.src.index(src)]['finalpath'] = srcdir
+ else:
+ raise EasyBuildError("Unpacking source %s failed", src['name'])
+
+ # No need for a separate install step as the software is built in situ.
+ # In fact, an install step throws away the entire package.
+ # However, we consider the pseudopotentials and extract them in lib/
+ def install_step(self):
+ """
+ Unpack the pseudopotentials if listed as source
+ """
+ for src in self.src:
+ if 'pseudo' in src['name']:
+ self.log.info("Unpacking pseudopotentials file %s" % src['name'])
+ srcdir = extract_file(src['path'], '/'.join([self.installdir, 'lib']), cmd=src['cmd'], extra_options=self.cfg['unpack_options'])
+ if srcdir:
+ self.src[self.src.index(src)]['finalpath'] = srcdir
+ else:
+ raise EasyBuildError("Unpacking source %s failed", src['name'])
+
diff --git a/Golden_Repo/c/CPMD/CPMD-4.3-intel-2021b.eb b/Golden_Repo/c/CPMD/CPMD-4.3-intel-2021b.eb
new file mode 100644
index 0000000000000000000000000000000000000000..50de59477f6873505d9be2b916edbe66aeae33a6
--- /dev/null
+++ b/Golden_Repo/c/CPMD/CPMD-4.3-intel-2021b.eb
@@ -0,0 +1,69 @@
+name = 'CPMD'
+version = '4.3'
+
+homepage = 'http://cpmd.org'
+description = """The CPMD code is a parallelized plane wave / pseudopotential
+implementation of Density Functional Theory, particularly designed for
+ab-initio molecular dynamics.
+"""
+
+toolchain = {'name': 'intel', 'version': '2021b'}
+toolchainopts = {'usempi': True}
+
+# This package requires registration prior to download. Having registered,
+# you can download the source code from http://cpmd.org/download, then put
+# it in your local sources directory.
+sources = [
+ '%(namelower)s-v%(version)s.tar.gz',
+ 'pseudo-extlib.tar.gz',
+ 'pseudo_std.tar.gz',
+ 'pseudo_vdb.tar.gz',
+ 'cpmd4.3_manual.pdf'
+]
+
+# These patches are on the source directory, not on the git repo, as they come from CPMD
+patches = [
+ '%(namelower)s-v%(version)s-4612.patch',
+ '%(namelower)s-v%(version)s-4615.patch',
+ '%(namelower)s-v%(version)s-4616.patch',
+ '%(namelower)s-v%(version)s-4621.patch',
+ '%(namelower)s-v%(version)s-4624.patch',
+ 'cppflags.patch',
+ '%(namelower)s-v%(version)s-config.patch'
+]
+
+checksums = [
+ '4f31ddf045f1ae5d6f25559d85ddbdab4d7a6200362849df833632976d095df4',
+ '547f9b96b3b0bc7578d4682ec7c7040303d8b6ccaa34f8dafdfdb528818071be',
+ '0de6e6b465f91e12988e9869039f490b65dab1508615c4b008012989548b96c2',
+ '56c4f5d5b4c1ca1923c169fa6cabaddfae11f0ae897dd5cdc4aedff1b0c2b864',
+ '2bfe01db05df1cb21cc8eae500da92b7744c786beeef25e6b2c86116ffc2e135',
+ '3b7d91e04c40418ad958069234ec7253fbf6c4be361a1d5cfd804774eeb44915',
+ '5ec5790fb6ca64632bcc1b0f5b8f3423c54455766a0979ff4136624bbe8d49eb',
+ 'ac0bc215c4259f55da4dc59803fe636f797e241f8a01974e05730c9778ad44c4',
+ '2d2bc7e37246032fc354f51da7dbdb5a219dd228867399931b0e94da1265d5ca',
+ '0a19687528264bf91c9f50ffdc0b920a8511eecf5259b667c8c29350f9dabc53',
+ '36c57801d5643c5e07f81ce7d4e973ae2e3100fb61220bccbbe4de3629c20d8c',
+ '45719bf7ca0c567c9c78b3f23201976fceda565d47fea2d1bc998b72fdc53caa'
+]
+
+prefix_opt = '-DEST='
+
+postinstallcmds = [
+ 'rm -rf %(installdir)s/obj',
+ 'mkdir %(installdir)s/doc',
+ 'cp %(builddir)s/cpmd4.3_manual.pdf %(installdir)s/doc'
+]
+
+group = "cpmd"
+
+sanity_check_paths = {
+ 'files': ['bin/cpmd.x', 'lib/libcpmd.a'],
+ 'dirs': ['bin', 'lib'],
+}
+
+modloadmsg = 'MPI-Version: cpmd.x \n'
+modloadmsg += '\n'
+modloadmsg += 'NOTE: This software is restricted to members of the group cpmd\n'
+
+moduleclass = 'chem'
diff --git a/Golden_Repo/c/CPMD/CPMD-4.3-intel-para-2021bhybrid.eb b/Golden_Repo/c/CPMD/CPMD-4.3-intel-para-2021bhybrid.eb
new file mode 100644
index 0000000000000000000000000000000000000000..6c1d10c19e83cae99cbcd945ed546d63ae3d88f4
--- /dev/null
+++ b/Golden_Repo/c/CPMD/CPMD-4.3-intel-para-2021bhybrid.eb
@@ -0,0 +1,71 @@
+name = 'CPMD'
+version = '4.3'
+versionsuffix = 'hybrid'
+
+homepage = 'http://cpmd.org'
+description = """The CPMD code is a parallelized plane wave / pseudopotential
+implementation of Density Functional Theory, particularly designed for
+ab-initio molecular dynamics.
+"""
+
+
+toolchain = {'name': 'intel-para', 'version': '2021b'}
+toolchainopts = {'usempi': True, 'openmp': True}
+
+# This package requires registration prior to download. Having registered,
+# you can download the source code from http://cpmd.org/download, then put
+# it in your local sources directory.
+sources = [
+ '%(namelower)s-v%(version)s.tar.gz',
+ 'pseudo-extlib.tar.gz',
+ 'pseudo_std.tar.gz',
+ 'pseudo_vdb.tar.gz',
+ 'cpmd4.3_manual.pdf'
+]
+
+# These patches are on the source directory, not on the git repo, as they come from CPMD
+patches = [
+ '%(namelower)s-v%(version)s-4612.patch',
+ '%(namelower)s-v%(version)s-4615.patch',
+ '%(namelower)s-v%(version)s-4616.patch',
+ '%(namelower)s-v%(version)s-4621.patch',
+ '%(namelower)s-v%(version)s-4624.patch',
+ 'cppflags.patch',
+ '%(namelower)s-v%(version)s-config.patch'
+]
+
+checksums = [
+ '4f31ddf045f1ae5d6f25559d85ddbdab4d7a6200362849df833632976d095df4',
+ '547f9b96b3b0bc7578d4682ec7c7040303d8b6ccaa34f8dafdfdb528818071be',
+ '0de6e6b465f91e12988e9869039f490b65dab1508615c4b008012989548b96c2',
+ '56c4f5d5b4c1ca1923c169fa6cabaddfae11f0ae897dd5cdc4aedff1b0c2b864',
+ '2bfe01db05df1cb21cc8eae500da92b7744c786beeef25e6b2c86116ffc2e135',
+ '3b7d91e04c40418ad958069234ec7253fbf6c4be361a1d5cfd804774eeb44915',
+ '5ec5790fb6ca64632bcc1b0f5b8f3423c54455766a0979ff4136624bbe8d49eb',
+ 'ac0bc215c4259f55da4dc59803fe636f797e241f8a01974e05730c9778ad44c4',
+ '2d2bc7e37246032fc354f51da7dbdb5a219dd228867399931b0e94da1265d5ca',
+ '0a19687528264bf91c9f50ffdc0b920a8511eecf5259b667c8c29350f9dabc53',
+ '36c57801d5643c5e07f81ce7d4e973ae2e3100fb61220bccbbe4de3629c20d8c',
+ '45719bf7ca0c567c9c78b3f23201976fceda565d47fea2d1bc998b72fdc53caa'
+]
+
+prefix_opt = '-omp -DEST='
+
+postinstallcmds = [
+ 'rm -rf %(installdir)s/obj',
+ 'mkdir %(installdir)s/doc',
+ 'cp %(builddir)s/cpmd4.3_manual.pdf %(installdir)s/doc'
+]
+
+group = "cpmd"
+
+sanity_check_paths = {
+ 'files': ['bin/cpmd.x', 'lib/libcpmd.a'],
+ 'dirs': ['bin', 'lib'],
+}
+
+modloadmsg = 'MPI-Version: cpmd.x \n'
+modloadmsg += '\n'
+modloadmsg += 'NOTE: This software is restricted to members of the group cpmd\n'
+
+moduleclass = 'chem'
diff --git a/Golden_Repo/c/CPMD/cpmd-v4.3-config.patch b/Golden_Repo/c/CPMD/cpmd-v4.3-config.patch
new file mode 100644
index 0000000000000000000000000000000000000000..78cbb8e59a54efe79dbe8d8bef02ef127a49459f
--- /dev/null
+++ b/Golden_Repo/c/CPMD/cpmd-v4.3-config.patch
@@ -0,0 +1,40 @@
+--- CPMD/configure/LINUX-X86_64-INTEL-MPI-FFTW 2022-01-25 16:09:38.049050000 +0100
++++ CPMD.patched/configure/LINUX-X86_64-INTEL-MPI-FFTW 2022-01-25 15:45:03.803830000 +0100
+@@ -11,29 +11,25 @@
+ #INFO#
+
+ IRAT=2
+- FC='mpif90'
+- CC='icc'
+- LD='mpif90'
++# FC='mpif90'
++# CC='icc'
++ LD='$(FC)'
+ FFLAGS_GROMOS='$(FFLAGS) -fixed'
+ FFLAGS_GROMOS_MODULES='$(FFLAGS)'
+ CPP='/usr/bin/cpp -P -C -traditional'
+ CPPFLAGS='-D__Linux -D__HAS_FFT_FFTW3 -D__PARALLEL -DLINUX_IFC -D__HASNT_OMP_45 -D__HASNT_F03_EXECUTE_COMMAND_LINE -D__HASNT_F08_ISO_FORTRAN_ENV -D_HASNT_MPI_30'
+ NOOPT_FLAG=' -O1 '
+ NOOPT_OBJS=' jrotation_utils.mod.o '
+- AR='/usr/bin/ar ruv'
+- RANLIB='/usr/bin/ranlib'
++ AR='ar ruv'
++ RANLIB='ranlib'
+ if [ $debug ]; then
+ FFLAGS='-g -O0 -I$(MKLROOT)/include/fftw -gen_interfaces -traceback -check all,noarg_temp_created '
+ CFLAGS='-g -O0 '
+ else
+- FFLAGS='-O2 -I$(MKLROOT)/include/fftw -axAVX'
++ FFLAGS='-O2 -I$(MKLROOT)/include/fftw'
+ CFLAGS='-O2'
+ fi
+ if [ $omp ]; then
+- FFLAGS=${FFLAGS}' -openmp '
+- LIBS='-mkl=parallel -axAVX'
+- OMP3_DISABLED=`{ ${FC} -v; } 2>&1 | ${AWK} '{ print ( $2 < "12.0.4" ) ? "true" : "false" }'`
+- else
+- LIBS='-mkl=sequential -axAVX'
++ OMP3_DISABLED='true'
+ fi
+- LFLAGS='-static-intel '${LIBS}
++ LFLAGS=${LIBS}
diff --git a/acls.yml b/acls.yml
index 0f21b31d7af298aceafd5b24829c6c30c3de94cf..e5461ef683ea511ea2246f4e2d4a7ef7fb393215 100644
--- a/acls.yml
+++ b/acls.yml
@@ -1000,7 +1000,7 @@ software:
mpi: True
- name: 'Libint'
owner: 'mueller1'
- mpi: True
+ compiler: True
- name: 'libxsmm'
owner: 'mueller1'
compiler: True