diff --git a/Custom_EasyBlocks/cp2k.py b/Custom_EasyBlocks/cp2k.py
new file mode 100644
index 0000000000000000000000000000000000000000..9ad3c7b7a33fdfea61e3047266037cc6bf444458
--- /dev/null
+++ b/Custom_EasyBlocks/cp2k.py
@@ -0,0 +1,901 @@
+##
+# 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 building and installing CP2K, implemented as an easyblock
+
+@author: Stijn De Weirdt (Ghent University)
+@author: Dries Verdegem (Ghent University)
+@author: Kenneth Hoste (Ghent University)
+@author: Pieter De Baets (Ghent University)
+@author: Jens Timmerman (Ghent University)
+@author: Ward Poelmans (Ghent University)
+@author: Luca Marsella (CSCS)
+@author: Damian Alvarez (Forschungszentrum Juelich GmbH)
+@author: Alan O'Cais (Forschungszentrum Juelich GmbH)
+@author: Balazs Hajgato (Free University Brussels (VUB))
+"""
+
+import fileinput
+import glob
+import re
+import os
+import sys
+from distutils.version import LooseVersion
+
+import easybuild.tools.toolchain as toolchain
+from easybuild.framework.easyblock import EasyBlock
+from easybuild.framework.easyconfig import CUSTOM
+from easybuild.tools.build_log import EasyBuildError
+from easybuild.tools.environment import setvar
+from easybuild.tools.filetools import change_dir, copy_dir, copy_file, mkdir, write_file
+from easybuild.tools.config import build_option
+from easybuild.tools.modules import get_software_root, get_software_version
+from easybuild.tools.run import run_cmd
+from easybuild.tools.systemtools import get_avail_core_count
+
+
+class EB_CP2K(EasyBlock):
+ """
+ Support for building CP2K
+ - prepare module include files if required
+ - generate custom config file in 'arch' directory
+ - build CP2K
+ - run regression test if desired
+ - install by copying binary executables
+ """
+
+ def __init__(self, *args, **kwargs):
+ super(EB_CP2K, self).__init__(*args, **kwargs)
+
+ self.typearch = None
+
+ # this should be set to False for old versions of GCC (e.g. v4.1)
+ self.compilerISO_C_BINDING = True
+
+ # compiler options that need to be set in Makefile
+ self.debug = ''
+ self.fpic = ''
+
+ # used for both libsmm and libxsmm
+ self.libsmm = ''
+ self.modincpath = ''
+ self.openmp = ''
+
+ self.make_instructions = ''
+
+ @staticmethod
+ def extra_options():
+ extra_vars = {
+ 'extracflags': ['', "Extra CFLAGS to be added", CUSTOM],
+ 'extradflags': ['', "Extra DFLAGS to be added", CUSTOM],
+ 'ignore_regtest_fails': [False, ("Ignore failures in regression test "
+ "(should be used with care)"), CUSTOM],
+ 'library': [False, "Also build CP2K as a library", CUSTOM],
+ 'maxtasks': [4, ("Maximum number of CP2K instances run at "
+ "the same time during testing"), CUSTOM],
+ 'modinc': [[], ("List of modinc's to use (*.f90], or 'True' to use "
+ "all found at given prefix"), CUSTOM],
+ 'modincprefix': ['', "Intel MKL prefix for modinc include dir", CUSTOM],
+ 'runtest': [True, "Build and run CP2K tests", CUSTOM],
+ 'omp_num_threads': [None, "Value to set $OMP_NUM_THREADS to during testing", CUSTOM],
+ 'plumed': [None, "Enable PLUMED support", CUSTOM],
+ 'cuda': [True, "Enable CUDA support", CUSTOM],
+ 'type': ['popt', "Type of build ('popt' or 'psmp')", CUSTOM],
+ 'typeopt': [True, "Enable optimization", CUSTOM],
+ 'dbcsr_version': ['2.0.1',"DBCSR version used",CUSTOM],
+ 'libvori_version': ['-210412',"libvori version used",CUSTOM],
+ }
+ return EasyBlock.extra_options(extra_vars)
+
+ def _generate_makefile(self, options):
+ """Generate Makefile based on options dictionary and optional make instructions"""
+
+ text = "# Makefile generated by CP2K easyblock in EasyBuild\n"
+ for key, value in sorted(options.items()):
+ text += "%s = %s\n" % (key, value)
+ return text + self.make_instructions
+
+ def configure_step(self):
+ """Configure build
+ - build Libint wrapper
+ - generate Makefile
+ """
+
+ known_types = ['psmp']
+ if self.cfg['type'] not in known_types:
+ raise EasyBuildError("Unknown build type specified: '%s', known types are %s",
+ self.cfg['type'], known_types)
+ self.log.info("initial start_dir %s" %self.cfg['start_dir'])
+ cpstring="cp -r %s../dbcsr-%s/* %sexts/dbcsr/" %(self.cfg['start_dir'],self.cfg['dbcsr_version'],self.cfg['start_dir'])
+ cpstringb="cp -r %s../dbcsr-%s/.cp2k %sexts/dbcsr/" %(self.cfg['start_dir'],self.cfg['dbcsr_version'],self.cfg['start_dir'])
+ vorbis="cd %s../libvori%s/ && mkdir build && cd build && cmake .. && gmake && cp libvori.a %s/ " %(self.cfg['start_dir'],self.cfg['libvori_version'], self.cfg['start_dir'])
+# run_cmd(cpstring)
+ self.log.info(cpstring)
+ self.log.info(cpstringb)
+ self.log.info(vorbis)
+ os.system(cpstring)
+ os.system(cpstringb)
+ os.system(vorbis)
+
+ # correct start dir, if needed
+ # recent CP2K versions have a 'cp2k' dir in the unpacked 'cp2k' dir
+ cp2k_path = os.path.join(self.cfg['start_dir'], 'cp2k')
+ if os.path.exists(cp2k_path):
+ self.cfg['start_dir'] = cp2k_path
+ self.log.info("Corrected start_dir to %s" % self.cfg['start_dir'])
+
+ # set compilers options according to toolchain config
+ # full debug: -g -traceback -check all -fp-stack-check
+ # -g links to mpi debug libs
+ if self.toolchain.options['debug']:
+ self.debug = '-g'
+ self.log.info("Debug build")
+ if self.toolchain.options['pic']:
+ self.fpic = "-fPIC"
+ self.log.info("Using fPIC")
+
+ # report on extra flags being used
+ if self.cfg['extracflags']:
+ self.log.info("Using extra CFLAGS: %s" % self.cfg['extracflags'])
+ if self.cfg['extradflags']:
+ self.log.info("Using extra DFLAGS: %s" % self.cfg['extradflags'])
+
+ # lib(x)smm support
+ libsmm = get_software_root('libsmm')
+ libxsmm = get_software_root('libxsmm')
+ if libxsmm:
+ self.cfg.update('extradflags', '-D__LIBXSMM')
+ self.libsmm = '-lxsmm -lxsmmf'
+ self.log.debug('Using libxsmm %s' % libxsmm)
+ elif libsmm:
+ libsmms = glob.glob(os.path.join(libsmm, 'lib', 'libsmm_*nn.a'))
+ dfs = [os.path.basename(os.path.splitext(x)[0]).replace('lib', '-D__HAS_') for x in libsmms]
+ moredflags = ' ' + ' '.join(dfs)
+ self.cfg.update('extradflags', moredflags)
+ self.libsmm = ' '.join(libsmms)
+ self.log.debug('Using libsmm %s (extradflags %s)' % (self.libsmm, moredflags))
+
+ # obtain list of modinc's to use
+ if self.cfg["modinc"]:
+ self.modincpath = self.prepmodinc()
+
+ # set typearch
+ self.typearch = "Linux-x86-64-%s" % self.toolchain.name
+
+ # extra make instructions
+ self.make_instructions = '' # "graphcon.o: graphcon.F\n\t$(FC) -c $(FCFLAGS2) $<\n"
+
+ # compiler toolchain specific configuration
+ comp_fam = self.toolchain.comp_family()
+ if comp_fam == toolchain.INTELCOMP:
+ options = self.configure_intel_based()
+ elif comp_fam == toolchain.GCC:
+ options = self.configure_GCC_based()
+ else:
+ raise EasyBuildError("Don't know how to tweak configuration for compiler family %s" % comp_fam)
+
+ # BLAS/FFTW
+ if get_software_root('imkl'):
+ options = self.configure_MKL(options)
+ else:
+ # BLAS
+ if get_software_root('ACML'):
+ options = self.configure_ACML(options)
+ else:
+ options = self.configure_BLAS_lib(options)
+
+ # FFTW (no MKL involved)
+ if 'fftw3' in os.getenv('LIBFFT', ''):
+ options = self.configure_FFTW3(options)
+
+ # LAPACK
+ if os.getenv('LIBLAPACK_MT', None) is not None:
+ options = self.configure_LAPACK(options)
+
+ if os.getenv('LIBSCALAPACK', None) is not None:
+ options = self.configure_ScaLAPACK(options)
+
+ # PLUMED
+ plumed = get_software_root('PLUMED')
+ if self.cfg['plumed'] and not plumed:
+ raise EasyBuildError("The PLUMED module needs to be loaded to build CP2K with PLUMED support")
+
+ # enable PLUMED support if PLUMED is listed as a dependency
+ # and PLUMED support is either explicitly enabled (plumed = True) or unspecified ('plumed' not defined)
+ if plumed and (self.cfg['plumed'] or self.cfg['plumed'] is None):
+ options['LIBS'] += ' -lplumed'
+ options['DFLAGS'] += ' -D__PLUMED2'
+
+ # ELPA
+ elpa = get_software_root('ELPA')
+ if elpa:
+ options['LIBS'] += ' -lelpa'
+ elpa_inc_dir = os.path.join(elpa, 'include', 'elpa-%s' % get_software_version('ELPA'), 'modules')
+ options['FCFLAGSOPT'] += ' -I%s ' % elpa_inc_dir
+ if LooseVersion(self.version) >= LooseVersion('6.1'):
+ elpa_ver = ''.join(get_software_version('ELPA').split('.')[:2])
+ options['DFLAGS'] += ' -D__ELPA=%s' % elpa_ver
+ elpa_inc_dir = os.path.join(elpa, 'include', 'elpa-%s' % get_software_version('ELPA'), 'elpa')
+ options['FCFLAGSOPT'] += ' -I%s ' % elpa_inc_dir
+ else:
+ options['DFLAGS'] += ' -D__ELPA3'
+
+ # CUDA
+ if self.cfg['cuda']:
+ cuda = get_software_root('CUDA')
+ if cuda:
+ options['DFLAGS'] += ' -D__ACC -D__DBCSR_ACC'
+ options['LIBS'] += ' -lcudart -lcublas -lcufft -lrt'
+ options['NVCC'] = ' nvcc'
+
+ # libvorbi
+ # avoid group nesting
+ options['LIBS'] = options['LIBS'].replace('-Wl,--start-group', '').replace('-Wl,--end-group', '')
+
+ options['LIBS'] = "-Wl,--start-group %s -Wl,--end-group" % options['LIBS']
+ options['LIBS'] = "%s %slibvori.a " % (options['LIBS'], self.cfg['start_dir'])
+
+ # specify correct location for 'data' directory in final installation
+ options['DATA_DIR'] = os.path.join(self.installdir, 'data')
+
+ # create arch file using options set
+ archfile = os.path.join(self.cfg['start_dir'], 'arch', '%s.%s' % (self.typearch, self.cfg['type']))
+ txt = self._generate_makefile(options)
+ write_file(archfile, txt)
+ self.log.info("Content of makefile (%s):\n%s" % (archfile, txt))
+
+ def prepmodinc(self):
+ """Prepare list of module files"""
+
+ self.log.debug("Preparing module files")
+
+ imkl = get_software_root('imkl')
+
+ if imkl:
+
+ # prepare modinc target path
+ modincpath = os.path.join(os.path.dirname(os.path.normpath(self.cfg['start_dir'])), 'modinc')
+ self.log.debug("Preparing module files in %s" % modincpath)
+
+ mkdir(modincpath, parents=True)
+
+ # get list of modinc source files
+ modincdir = os.path.join(imkl, self.cfg["modincprefix"], 'include')
+
+ if isinstance(self.cfg["modinc"], list):
+ modfiles = [os.path.join(modincdir, x) for x in self.cfg["modinc"]]
+
+ elif isinstance(self.cfg["modinc"], bool) and self.cfg["modinc"]:
+ modfiles = glob.glob(os.path.join(modincdir, '*.f90'))
+
+ else:
+ raise EasyBuildError("prepmodinc: Please specify either a boolean value or a list of files in modinc "
+ "(found: %s).", self.cfg["modinc"])
+
+ f77 = os.getenv('F77')
+ if not f77:
+ raise EasyBuildError("F77 environment variable not set, can't continue.")
+
+ # create modinc files
+ for f in modfiles:
+ if f77.endswith('ifort'):
+ cmd = "%s -module %s -c %s" % (f77, modincpath, f)
+ elif f77 in ['gfortran', 'mpif77']:
+ cmd = "%s -J%s -c %s" % (f77, modincpath, f)
+ else:
+ raise EasyBuildError("prepmodinc: Unknown value specified for F77 (%s)", f77)
+
+ run_cmd(cmd, log_all=True, simple=True)
+
+ return modincpath
+ else:
+ raise EasyBuildError("Don't know how to prepare modinc, imkl not found")
+
+ def configure_common(self):
+ """Common configuration for all toolchains"""
+
+ # openmp introduces 2 major differences
+ # -automatic is default: -noautomatic -auto-scalar
+ # some mem-bandwidth optimisation
+ if self.cfg['type'] == 'psmp':
+ self.openmp = self.toolchain.get_flag('openmp')
+
+ # determine which opt flags to use
+ if self.cfg['typeopt']:
+ optflags = 'OPT'
+ regflags = 'OPT2'
+ else:
+ optflags = 'NOOPT'
+ regflags = 'NOOPT'
+
+ # make sure a MPI-2 able MPI lib is used
+ mpi2 = False
+ if hasattr(self.toolchain, 'MPI_FAMILY') and self.toolchain.MPI_FAMILY is not None:
+ known_mpi2_fams = [toolchain.MPICH, toolchain.MPICH2, toolchain.MVAPICH2, toolchain.OPENMPI,
+ toolchain.INTELMPI]
+ mpi_fam = self.toolchain.mpi_family()
+ if mpi_fam in known_mpi2_fams:
+ mpi2 = True
+ self.log.debug("Determined MPI2 compatibility based on MPI toolchain component: %s" % mpi_fam)
+ else:
+ self.log.debug("Cannot determine MPI2 compatibility based on MPI toolchain component: %s" % mpi_fam)
+ else:
+ # can't use toolchain.mpi_family, because of system toolchain
+ mpi2libs = ['impi', 'MVAPICH2', 'OpenMPI', 'MPICH2', 'MPICH']
+ for mpi2lib in mpi2libs:
+ if get_software_root(mpi2lib):
+ mpi2 = True
+ self.log.debug("Determined MPI2 compatibility based on loaded MPI module: %s")
+ else:
+ self.log.debug("MPI-2 supporting MPI library %s not loaded.")
+
+ if not mpi2:
+ raise EasyBuildError("CP2K needs MPI-2, no known MPI-2 supporting library loaded?")
+
+ cppflags = os.getenv('CPPFLAGS')
+ ldflags = os.getenv('LDFLAGS')
+ cflags = os.getenv('CFLAGS')
+ fflags = os.getenv('FFLAGS')
+ fflags_lowopt = re.sub('-O[0-9]', '-O1', fflags)
+ options = {
+ 'CC': os.getenv('MPICC'),
+ 'CPP': '',
+ 'FC': '%s %s' % (os.getenv('MPIF90'), self.openmp),
+ 'LD': '%s %s' % (os.getenv('MPIF90'), self.openmp),
+ 'AR': 'ar -r',
+ 'CPPFLAGS': '',
+
+ 'FPIC': self.fpic,
+ 'DEBUG': self.debug,
+
+ 'FCFLAGS': '$(FCFLAGS%s)' % optflags,
+ 'FCFLAGS2': '$(FCFLAGS%s)' % regflags,
+
+ 'CFLAGS': ' %s %s %s $(FPIC) $(DEBUG) %s ' % (cflags, cppflags, ldflags, self.cfg['extracflags']),
+ 'DFLAGS': ' -D__parallel -D__BLACS -D__SCALAPACK -D__FFTSG %s' % self.cfg['extradflags'],
+
+ 'LIBS': os.getenv('LIBS', ''),
+
+ 'FCFLAGSNOOPT': '$(DFLAGS) $(CFLAGS) -O0 $(FREE) $(FPIC) $(DEBUG)',
+ 'FCFLAGSOPT': '%s $(FREE) $(SAFE) $(FPIC) $(DEBUG)' % fflags,
+ 'FCFLAGSOPT2': '%s $(FREE) $(SAFE) $(FPIC) $(DEBUG)' % fflags_lowopt,
+ }
+
+ libint = get_software_root('LibInt')
+ if libint:
+ options['DFLAGS'] += ' -D__LIBINT'
+
+ libintcompiler = "%s %s" % (os.getenv('CC'), os.getenv('CFLAGS'))
+
+ # Build libint-wrapper, if required
+ libint_wrapper = ''
+
+ # required for old versions of GCC
+ if not self.compilerISO_C_BINDING:
+ options['DFLAGS'] += ' -D__HAS_NO_ISO_C_BINDING'
+
+ # determine path for libint_tools dir
+ libinttools_paths = ['libint_tools', 'tools/hfx_tools/libint_tools']
+ libinttools_path = None
+ for path in libinttools_paths:
+ path = os.path.join(self.cfg['start_dir'], path)
+ if os.path.isdir(path):
+ libinttools_path = path
+ change_dir(libinttools_path)
+ if not libinttools_path:
+ raise EasyBuildError("No libinttools dir found")
+
+ # build libint wrapper
+ cmd = "%s -c libint_cpp_wrapper.cpp -I%s/include" % (libintcompiler, libint)
+ if not run_cmd(cmd, log_all=True, simple=True):
+ raise EasyBuildError("Building the libint wrapper failed")
+ libint_wrapper = '%s/libint_cpp_wrapper.o' % libinttools_path
+
+ # determine Libint libraries based on major version number
+ libint_maj_ver = get_software_version('Libint').split('.')[0]
+ if libint_maj_ver == '1':
+ libint_libs = "$(LIBINTLIB)/libderiv.a $(LIBINTLIB)/libint.a $(LIBINTLIB)/libr12.a"
+ elif libint_maj_ver == '2':
+ # libint_libs = "$(LIBINTLIB)/libint2.a"
+ libint_libs = "-L$(LIBINTLIB) -lint2"
+ else:
+ raise EasyBuildError("Don't know how to handle libint version %s", libint_maj_ver)
+ self.log.info("Using Libint version %s" % (libint_maj_ver))
+
+ options['LIBINTLIB'] = '%s/lib' % libint
+ options['LIBS'] += ' %s -lstdc++ %s' % (libint_libs, libint_wrapper)
+
+ # add Libint include dir to $FCFLAGS
+ options['FCFLAGS'] += ' -I' + os.path.join(libint, 'include')
+
+ else:
+ # throw a warning, since CP2K without Libint doesn't make much sense
+ self.log.warning("Libint module not loaded, so building without Libint support")
+
+ libxc = get_software_root('libxc')
+ if libxc:
+ cur_libxc_version = get_software_version('libxc')
+ if LooseVersion(self.version) >= LooseVersion('6.1'):
+ libxc_min_version = '4.0.3'
+ options['DFLAGS'] += ' -D__LIBXC'
+ else:
+ libxc_min_version = '2.0.1'
+ options['DFLAGS'] += ' -D__LIBXC2'
+
+ if LooseVersion(cur_libxc_version) < LooseVersion(libxc_min_version):
+ raise EasyBuildError("This version of CP2K is not compatible with libxc < %s" % libxc_min_version)
+
+ if LooseVersion(cur_libxc_version) >= LooseVersion('4.0.3'):
+ # cfr. https://www.cp2k.org/howto:compile#k_libxc_optional_wider_choice_of_xc_functionals
+ options['LIBS'] += ' -L%s/lib -lxcf03 -lxc' % libxc
+ elif LooseVersion(cur_libxc_version) >= LooseVersion('2.2'):
+ options['LIBS'] += ' -L%s/lib -lxcf90 -lxc' % libxc
+ else:
+ options['LIBS'] += ' -L%s/lib -lxc' % libxc
+ self.log.info("Using Libxc-%s" % cur_libxc_version)
+ options['FCFLAGSOPT'] += ' -I%s/include ' %libxc
+ else:
+ self.log.info("libxc module not loaded, so building without libxc support")
+
+ return options
+
+ def configure_intel_based(self):
+ """Configure for Intel based toolchains"""
+
+ # based on guidelines available at
+ # http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortran-compiler-professional-edition/
+ intelurl = ''.join(["http://software.intel.com/en-us/articles/",
+ "build-cp2k-using-intel-fortran-compiler-professional-edition/"])
+
+ options = self.configure_common()
+
+ extrainc = ''
+ if self.modincpath:
+ extrainc = '-I%s' % self.modincpath
+
+ options.update({
+ # -Vaxlib : older options
+ 'FREE': '-fpp -free',
+
+ # SAFE = -assume protect_parens -fp-model precise -ftz # causes problems, so don't use this
+ 'SAFE': '-assume protect_parens -no-unroll-aggressive',
+
+ 'INCFLAGS': '$(DFLAGS) -I$(INTEL_INC) -I$(INTEL_INCF) %s' % extrainc,
+
+ 'LDFLAGS': '$(INCFLAGS) ',
+ 'OBJECTS_ARCHITECTURE': 'machine_intel.o',
+ })
+
+ options['DFLAGS'] += ' -D__INTEL'
+
+ options['FCFLAGSOPT'] += ' $(INCFLAGS) -heap-arrays 64'
+ options['FCFLAGSOPT2'] += ' $(INCFLAGS) -heap-arrays 64'
+
+ ifortver_string = get_software_version('ifort')
+ if not ifortver_string:
+ ifortver_string = get_software_version('intel-compilers')
+ ifortver = LooseVersion(ifortver_string)
+
+ # -i-static has been deprecated prior to 2013, but was still usable. From 2015 it is not.
+ if ifortver < LooseVersion("2013"):
+ options['LDFLAGS'] += ' -i-static '
+ else:
+ options['LDFLAGS'] += ' -static-intel '
+
+ # Otherwise it fails on linking, since there are 2 definitions of main
+ if LooseVersion(self.version) >= LooseVersion('4.1'):
+ options['LDFLAGS'] += ' -nofor-main '
+
+ failmsg = "CP2K won't build correctly with the Intel %%s compilers prior to %%s, see %s" % intelurl
+ fypp="{}tools/build_utils/fypp".format(self.cfg['start_dir'])
+ fyppsrc="{}src".format(self.cfg['start_dir'])
+
+ self.make_instructions += "pao_param_linpot.o:{}/pao_param_linpot.F\n\t{} -n $< pao_param_linpot.F90\n\t$(FC) -c -I{} -Iexts/dbcsr $(FCFLAGS2) pao_param_linpot.F90\n\n".format(fyppsrc,fypp,fyppsrc)
+ self.make_instructions += "lri_forces.o:{}/lri_forces.F\n\t{} -n $< lri_forces.F90\n\t$(FC) -c -I{} -Iexts/dbcsr $(FCFLAGS2) lri_forces.F90\n\n".format(fyppsrc,fypp,fyppsrc)
+ self.make_instructions += "mp2_optimize_ri_basis.o:{}/mp2_optimize_ri_basis.F\n\t{} -n $< mp2_optimize_ri_basis.F90\n\t$(FC) -c -I{} -Iexts/dbcsr $(FCFLAGS2) mp2_optimize_ri_basis.F90\n\n".format(fyppsrc,fypp,fyppsrc)
+ self.make_instructions += "lri_optimize_ri_basis.o:{}/lri_optimize_ri_basis.F\n\t{} -n $< lri_optimize_ri_basis.F90\n\t$(FC) -c -I{} -Iexts/dbcsr $(FCFLAGS2) lri_optimize_ri_basis.F90\n\n".format(fyppsrc,fypp,fyppsrc)
+ self.make_instructions += "hfx_contraction_methods.o:{}/hfxbase/hfx_contraction_methods.F\n\t{} -n $< hfx_contraction_methods.F90\n\t$(FC) -c -I{}/hfxbase -Iexts/dbcsr $(FCFLAGS2) hfx_contraction_methods.F90\n\n".format(fyppsrc,fypp,fyppsrc)
+
+ return options
+
+ def configure_GCC_based(self):
+ """Configure for GCC based toolchains"""
+ options = self.configure_common()
+
+ options.update({
+ # need this to prevent "Unterminated character constant beginning" errors
+ 'FREE': '-ffree-form -ffree-line-length-none',
+
+ 'LDFLAGS': '$(FCFLAGS)',
+ 'OBJECTS_ARCHITECTURE': 'machine_gfortran.o',
+ })
+
+ options['DFLAGS'] += ' -D__GFORTRAN'
+
+ options['FCFLAGSOPT'] += ' $(DFLAGS) $(CFLAGS) -fmax-stack-var-size=32768'
+ options['FCFLAGSOPT2'] += ' $(DFLAGS) $(CFLAGS)'
+
+ return options
+
+ def configure_ACML(self, options):
+ """Configure for AMD Math Core Library (ACML)"""
+
+ openmp_suffix = ''
+ if self.openmp:
+ openmp_suffix = '_mp'
+
+ options['ACML_INC'] = '%s/gfortran64%s/include' % (get_software_root('ACML'), openmp_suffix)
+ options['CFLAGS'] += ' -I$(ACML_INC) -I$(FFTW_INC)'
+ options['DFLAGS'] += ' -D__FFTACML'
+
+ blas = os.getenv('LIBBLAS', '')
+ blas = blas.replace('gfortran64', 'gfortran64%s' % openmp_suffix)
+ options['LIBS'] += ' %s %s %s' % (self.libsmm, os.getenv('LIBSCALAPACK', ''), blas)
+
+ return options
+
+ def configure_BLAS_lib(self, options):
+ """Configure for BLAS library."""
+ options['LIBS'] += ' %s %s' % (self.libsmm, os.getenv('LIBBLAS', ''))
+ return options
+
+ def configure_MKL(self, options):
+ """Configure for Intel Math Kernel Library (MKL)"""
+
+ options['INTEL_INC'] = '$(MKLROOT)/include'
+ options['DFLAGS'] += ' -D__FFTW3'
+
+ extra = ''
+ if self.modincpath:
+ extra = '-I%s' % self.modincpath
+ options['CFLAGS'] += ' -I$(INTEL_INC) %s $(FPIC) $(DEBUG)' % extra
+
+ options['LIBS'] += ' %s %s' % (self.libsmm, os.getenv('LIBSCALAPACK', ''))
+
+ fftw_root = get_software_root('FFTW')
+ if fftw_root:
+ libfft = '-lfftw3'
+ if self.cfg['type'] == 'psmp':
+ libfft += ' -lfftw3_omp'
+
+ options['CFLAGS'] += ' -I$(INTEL_INCF)'
+ options['INTEL_INCF'] = os.path.join(fftw_root, 'include')
+ options['LIBS'] += ' -L%s %s' % (os.path.join(fftw_root, 'lib'), libfft)
+
+ else:
+ # only use Intel FFTW wrappers if FFTW is not loaded
+ options['CFLAGS'] += ' -I$(INTEL_INCF)'
+ options['DFLAGS'] += ' -D__FFTMKL'
+ options['INTEL_INCF'] = '$(INTEL_INC)/fftw'
+ options['LIBS'] = '%s %s' % (os.getenv('LIBFFT', ''), options['LIBS'])
+
+ return options
+
+ def configure_FFTW3(self, options):
+ """Configure for FFTW3"""
+
+ options.update({
+ 'FFTW_INC': os.getenv('FFT_INC_DIR', ''), # GCC
+ 'FFTW3INC': os.getenv('FFT_INC_DIR', ''), # Intel
+ 'FFTW3LIB': os.getenv('FFT_LIB_DIR', ''), # Intel
+ })
+
+ options['DFLAGS'] += ' -D__FFTW3'
+ if self.cfg['type'] == 'psmp':
+ libfft = os.getenv('LIBFFT_MT', '')
+ else:
+ libfft = os.getenv('LIBFFT', '')
+ options['LIBS'] += ' -L%s %s' % (os.getenv('FFT_LIB_DIR', '.'), libfft)
+
+ return options
+
+ def configure_LAPACK(self, options):
+ """Configure for LAPACK library"""
+ options['LIBS'] += ' %s' % os.getenv('LIBLAPACK_MT', '')
+ return options
+
+ def configure_ScaLAPACK(self, options):
+ """Configure for ScaLAPACK library"""
+
+ options['LIBS'] += ' %s' % os.getenv('LIBSCALAPACK', '')
+
+ return options
+
+ def build_step(self):
+ """Start the actual build
+ - go into makefiles dir
+ - patch Makefile
+ -build_and_install
+ """
+
+# makefiles = os.path.join(self.cfg['start_dir'], 'makefiles')
+# try:
+# os.chdir(makefiles)
+# except OSError, err:
+# raise EasyBuildError("Can't change to makefiles dir %s: %s", makefiles, err)
+
+# # modify makefile for parallel build
+# parallel = self.cfg['parallel']
+# if parallel:
+#
+# try:
+# for line in fileinput.input('Makefile', inplace=1, backup='.orig.patchictce'):
+# line = re.sub(r"^PMAKE\s*=.*$", "PMAKE\t= $(SMAKE) -j %s" % parallel, line)
+# sys.stdout.write(line)
+# except IOError, err:
+# raise EasyBuildError("Can't modify/write Makefile in %s: %s", makefiles, err)
+#
+ # update make options with MAKE
+ self.cfg.update('buildopts', 'MAKE="make -j %s"' % self.cfg['parallel'])
+
+ # update make options with ARCH and VERSION
+ self.cfg.update('buildopts', 'ARCH=%s VERSION=%s' % (self.typearch, self.cfg['type']))
+
+ cmd = "make %s" % self.cfg['buildopts']
+
+ # clean first
+ run_cmd(cmd + " clean", log_all=True, simple=True, log_output=True)
+
+ # build and install
+ if self.cfg['library']:
+ cmd += ' libcp2k'
+ run_cmd(cmd + " all", log_all=True, simple=True, log_output=True)
+
+ def test_step(self):
+ """Run regression test."""
+
+ if self.cfg['runtest']:
+
+ if not build_option('mpi_tests'):
+ self.log.info("Skipping testing of CP2K since MPI testing is disabled")
+ return
+
+ if self.cfg['omp_num_threads']:
+ setvar('OMP_NUM_THREADS', self.cfg['omp_num_threads'])
+
+ # change to root of build dir
+ try:
+ os.chdir(self.builddir)
+ except OSError as err:
+ raise EasyBuildError("Failed to change to %s: %s", self.builddir, err)
+
+ # use regression test reference output if available
+ # try and find an unpacked directory that starts with 'LAST-'
+ regtest_refdir = None
+ for d in os.listdir(self.builddir):
+ if d.startswith("LAST-"):
+ regtest_refdir = d
+ break
+
+ # location of do_regtest script
+ cfg_fn = "cp2k_regtest.cfg"
+ regtest_script = os.path.join(self.cfg['start_dir'], 'tools', 'regtesting', 'do_regtest')
+ regtest_cmd = "%s -nosvn -nobuild -config %s" % (regtest_script, cfg_fn)
+ # older version of CP2K
+ if not os.path.exists(regtest_script):
+ regtest_script = os.path.join(self.cfg['start_dir'], 'tools', 'do_regtest')
+ regtest_cmd = "%s -nocvs -quick -nocompile -config %s" % (regtest_script, cfg_fn)
+
+ # patch do_regtest so that reference output is used
+ if regtest_refdir:
+ self.log.info("Using reference output available in %s" % regtest_refdir)
+ try:
+ for line in fileinput.input(regtest_script, inplace=1, backup='.orig.refout'):
+ line = re.sub(r"^(dir_last\s*=\${dir_base})/.*$", r"\1/%s" % regtest_refdir, line)
+ sys.stdout.write(line)
+ except IOError as err:
+ raise EasyBuildError("Failed to modify '%s': %s", regtest_script, err)
+
+ else:
+ self.log.info("No reference output found for regression test, just continuing without it...")
+
+ # prefer using 4 cores, since some tests require/prefer square (n^2) numbers or powers of 2 (2^n)
+ test_core_cnt = min(self.cfg['parallel'], 4)
+ if get_avail_core_count() < test_core_cnt:
+ raise EasyBuildError("Cannot run MPI tests as not enough cores (< %s) are available", test_core_cnt)
+ else:
+ self.log.info("Using %s cores for the MPI tests" % test_core_cnt)
+
+ # configure regression test
+ cfg_txt = '\n'.join([
+ 'FORT_C_NAME="%(f90)s"',
+ 'dir_base=%(base)s',
+ 'cp2k_version=%(cp2k_version)s',
+ 'dir_triplet=%(triplet)s',
+ 'export ARCH=${dir_triplet}',
+ 'cp2k_dir=%(cp2k_dir)s',
+ 'leakcheck="YES"',
+ 'maxtasks=%(maxtasks)s',
+ 'cp2k_run_prefix="%(mpicmd_prefix)s"',
+ ]) % {
+ 'f90': os.getenv('F90'),
+ 'base': os.path.dirname(os.path.normpath(self.cfg['start_dir'])),
+ 'cp2k_version': self.cfg['type'],
+ 'triplet': self.typearch,
+ 'cp2k_dir': os.path.basename(os.path.normpath(self.cfg['start_dir'])),
+ 'maxtasks': self.cfg['maxtasks'],
+ 'mpicmd_prefix': self.toolchain.mpi_cmd_for('', test_core_cnt),
+ }
+
+ write_file(cfg_fn, cfg_txt)
+ self.log.debug("Contents of %s: %s" % (cfg_fn, cfg_txt))
+
+ # run regression test
+ (regtest_output, ec) = run_cmd(regtest_cmd, log_all=True, simple=False, log_output=True)
+
+ if ec == 0:
+ self.log.info("Regression test output:\n%s" % regtest_output)
+ else:
+ raise EasyBuildError("Regression test failed (non-zero exit code): %s", regtest_output)
+
+ # pattern to search for regression test summary
+ re_pattern = "number\s+of\s+%s\s+tests\s+(?P<cnt>[0-9]+)"
+
+ # find total number of tests
+ regexp = re.compile(re_pattern % "", re.M | re.I)
+ res = regexp.search(regtest_output)
+ tot_cnt = None
+ if res:
+ tot_cnt = int(res.group('cnt'))
+ else:
+ raise EasyBuildError("Finding total number of tests in regression test summary failed")
+
+ # function to report on regtest results
+ def test_report(test_result):
+ """Report on tests with given result."""
+
+ postmsg = ''
+
+ test_result = test_result.upper()
+ regexp = re.compile(re_pattern % test_result, re.M | re.I)
+
+ cnt = None
+ res = regexp.search(regtest_output)
+ if not res:
+ raise EasyBuildError("Finding number of %s tests in regression test summary failed",
+ test_result.lower())
+ else:
+ cnt = int(res.group('cnt'))
+
+ logmsg = "Regression test reported %s / %s %s tests"
+ logmsg_values = (cnt, tot_cnt, test_result.lower())
+
+ # failed tests indicate problem with installation
+ # wrong tests are only an issue when there are excessively many
+ if (test_result == "FAILED" and cnt > 0) or (test_result == "WRONG" and (cnt / tot_cnt) > 0.1):
+ if self.cfg['ignore_regtest_fails']:
+ self.log.warning(logmsg, *logmsg_values)
+ self.log.info("Ignoring failures in regression test, as requested.")
+ else:
+ raise EasyBuildError(logmsg, *logmsg_values)
+ elif test_result == "CORRECT" or cnt == 0:
+ self.log.info(logmsg, *logmsg_values)
+ else:
+ self.log.warning(logmsg, *logmsg_values)
+
+ return postmsg
+
+ # number of failed/wrong tests, will report error if count is positive
+ self.postmsg += test_report("FAILED")
+ self.postmsg += test_report("WRONG")
+
+ # number of new tests, will be high if a non-suitable regtest reference was used
+ # will report error if count is positive (is that what we want?)
+ self.postmsg += test_report("NEW")
+
+ # number of correct tests: just report
+ test_report("CORRECT")
+
+ def install_step(self):
+ """Install built CP2K
+ - copy from exe to bin
+ - copy data dir (if exists)
+ - copy tests
+ """
+
+ # copy executables
+ exedir = os.path.join(self.cfg['start_dir'], 'exe', self.typearch)
+ targetdir = os.path.join(self.installdir, 'bin')
+ copy_dir(exedir, targetdir)
+
+ # copy libraries and include files, not sure what is strictly required so we take everything
+ if self.cfg['library']:
+ libdir = os.path.join(self.cfg['start_dir'], 'lib', self.typearch, self.cfg['type'])
+ targetdir = os.path.join(self.installdir, 'lib')
+ copy_dir(libdir, targetdir)
+ # Also need to populate the include directory
+ targetdir = os.path.join(self.installdir, 'include')
+ libcp2k_header = os.path.join(self.cfg['start_dir'], 'src', 'start', 'libcp2k.h')
+ target_header = os.path.join(targetdir, os.path.basename(libcp2k_header))
+ copy_file(libcp2k_header, target_header)
+ # include all .mod files for fortran users (don't know the exact list so take everything)
+ mod_path = os.path.join(self.cfg['start_dir'], 'obj', self.typearch, self.cfg['type'])
+ for mod_file in glob.glob(os.path.join(mod_path, '*.mod')):
+ target_mod = os.path.join(targetdir, os.path.basename(mod_file))
+ copy_file(mod_file, target_mod)
+
+ # copy data dir
+ datadir = os.path.join(self.cfg['start_dir'], 'data')
+ targetdir = os.path.join(self.installdir, 'data')
+ if os.path.exists(targetdir):
+ self.log.info("Won't copy data dir. Destination directory %s already exists" % targetdir)
+ elif os.path.exists(datadir):
+ copy_dir(datadir, targetdir)
+ else:
+ self.log.info("Won't copy data dir. Source directory %s does not exist" % datadir)
+
+ # copy tests
+# targetdir = os.path.join(self.installdir, 'tests')
+# if os.path.exists(targetdir):
+# self.log.info("Won't copy tests. Destination directory %s already exists" % targetdir)
+# else:
+# copy_dir(srctests, targetdir)
+ # tests constitute several thousand files
+ # rather tar them and copy to tests.tgz
+ srctests = os.path.join(self.cfg['start_dir'], 'tests')
+ tmcmd = "tar -czf {}/tests.tgz {} ".format(self.installdir,srctests);
+ os.system(tmcmd)
+
+ # copy regression test results
+ if self.cfg['runtest']:
+ try:
+ testdir = os.path.dirname(os.path.normpath(self.cfg['start_dir']))
+ for d in os.listdir(testdir):
+ if d.startswith('TEST-%s-%s' % (self.typearch, self.cfg['type'])):
+ path = os.path.join(testdir, d)
+ target = os.path.join(self.installdir, d)
+ copy_dir(path, target)
+ self.log.info("Regression test results dir %s copied to %s" % (d, self.installdir))
+ break
+ except (OSError, IOError) as err:
+ raise EasyBuildError("Failed to copy regression test results dir: %s", err)
+
+ def sanity_check_step(self):
+ """Custom sanity check for CP2K"""
+
+ cp2k_type = self.cfg['type']
+ custom_paths = {
+ 'files': ["bin/%s.%s" % (x, cp2k_type) for x in ["cp2k", "cp2k_shell"]] + ["tests.tgz"],
+ 'dirs': ["data"]
+ }
+ if self.cfg['library']:
+ custom_paths['files'].append(os.path.join('lib', 'libcp2k.a'))
+ custom_paths['files'].append(os.path.join('include', 'libcp2k.h'))
+ custom_paths['files'].append(os.path.join('include', 'libcp2k.mod'))
+ super(EB_CP2K, self).sanity_check_step(custom_paths=custom_paths)
+
+ def make_module_extra(self):
+ """Set up a CP2K_DATA_DIR environment variable to find CP2K provided basis sets"""
+
+ txt = super(EB_CP2K, self).make_module_extra()
+
+ # also define $CP2K_DATA_DIR in module,
+ # even though CP2K was already configured to pick up 'data' from install dir
+ # this could be useful for users to access the 'data' dir in a documented way (and it doesn't hurt)
+ datadir = os.path.join(self.installdir, 'data')
+ if os.path.exists(datadir):
+ txt += self.module_generator.set_environment('CP2K_DATA_DIR', datadir)
+
+ return txt
diff --git a/Golden_Repo/c/CP2K/CP2K-8.2.0-intel-para-2021b.eb b/Golden_Repo/c/CP2K/CP2K-8.2.0-intel-para-2021b.eb
new file mode 100644
index 0000000000000000000000000000000000000000..b2fd257343ecfbfa039d4bbc16798144cbfe4ad5
--- /dev/null
+++ b/Golden_Repo/c/CP2K/CP2K-8.2.0-intel-para-2021b.eb
@@ -0,0 +1,93 @@
+name = 'CP2K'
+version = '8.2.0'
+
+homepage = 'http://www.cp2k.org/'
+description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
+ simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different
+ methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and
+ classical pair and many-body potentials.
+ The default eigensolver is set to Scalapack. This setting can be overridden by specifiying
+ PREFERRED_DIAG_LIBRARY ELPA in the global section of the cp2k input. Note, that application-dependent
+ - in particular for small basis sizes - the use of the ELPA eigensolver library can cause dead-locks:
+ the program might be killed with a corresponding message from the MPI library ( parastation mpi)
+ or even hang (openmpi). The user is advised to check whether the particular application is prone to
+ deadlocks if ELPA is switched on.
+ The Libvori library for Voronoi integration and the BQB compressed volumetric trajectory data is included
+ (https://brehm-research.de/voronoi, https://brehm-research.de/bqb).
+ Tree-Monte-Carlo is disfunctional;
+"""
+
+toolchain = {'name': 'intel-para', 'version': '2021b'}
+toolchainopts = {'pic': True, 'openmp': True}
+
+local_dbcsr_version = '2.1.0m'
+local_libvori_version = '-210412'
+
+sources = [
+ 'v%(version)s.tar.gz',
+ 'v%s.tar.gz' % local_dbcsr_version,
+ 'libvori%s.tar.gz' % local_libvori_version,
+]
+source_urls = [
+ 'https://github.com/cp2k/cp2k/archive/',
+ 'https://github.com/cp2k/dbcsr/archive/'
+]
+
+patches = [
+ 'CP2K-8.2_fftw3_lib.patch',
+ 'CP2K-8.2_elpa.patch',
+]
+
+checksums = ['d82c554e764dc16f94c1f671d0cf6523be58360bf9a2d2cbabbad0e73fbcffb2',
+ 'ba6b53dae5afaccd5d80199c61989ab34405608b50bef16577f780a86518e6b8',
+ '331886aea9d093d8c44b95a07fab13d47f101b1f94a0640d7d670eb722bf90ac',
+ 'a8f484930953c3689b4bffbb45d1d3e9abec69a7425b79dfb2d2b64459359c97',
+ '33c765f5e119541d943c0d9386059e1ef6f82ca1f2e9490adeca6b86656b5b2d'
+]
+
+dependencies = [
+ ('ELPA', '2020.11.001'),
+ ('Libint', '2.7.0-beta.6', '_cp2k_lmax5', ('intel-compilers', '2021.4.0')),
+ ('libxsmm', '1.16.3', '', ('intel-compilers', '2021.4.0')),
+ ('libxc', '5.1.5', '', ('intel-compilers', '2021.4.0')),
+ ('FFTW', '3.3.10'),
+ ('PLUMED', '2.7.2'),
+]
+
+builddependencies = [
+ ('flex', '2.6.4'),
+ ('Bison', '3.7.6'),
+ ('CMake', '3.21.1'),
+ ('Python', '3.9.6', '', ('GCCcore','11.2.0')),
+]
+
+
+# Add PLUMED support
+plumed = True
+
+# Disable CUDA
+cuda = False
+
+# explicit unrolled loops up to __MAX_CONTR, 4 gives excessive compiler times
+configopts = '-D__MAX_CONTR=3'
+
+# popt or psmp
+type = 'psmp'
+
+# run tests separately (2 nodes of juwels approx 1 hour)
+runtest = False
+
+# which dbcsr_version
+dbcsr_version = '2.1.0'
+
+#additional DFLAGS
+extradflags = '-D__MKL -D__LIBVORI'
+
+# regression test reports failures
+ignore_regtest_fails = False
+
+modextravars = {
+ 'CP2K_DATA_DIR': '%(installdir)s/data',
+}
+
+moduleclass = 'chem'
diff --git a/Golden_Repo/c/CP2K/CP2K-8.2.0-iomkl-2021b.eb b/Golden_Repo/c/CP2K/CP2K-8.2.0-iomkl-2021b.eb
new file mode 100644
index 0000000000000000000000000000000000000000..ad60f6725ab1ecc5463f95bdd5b5c2160ef9f515
--- /dev/null
+++ b/Golden_Repo/c/CP2K/CP2K-8.2.0-iomkl-2021b.eb
@@ -0,0 +1,94 @@
+name = 'CP2K'
+version = '8.2.0'
+
+homepage = 'http://www.cp2k.org/'
+description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
+ simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different
+ methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and
+ classical pair and many-body potentials.
+ The default eigensolver is set to Scalapack. This setting can be overridden by specifiying
+ PREFERRED_DIAG_LIBRARY ELPA in the global section of the cp2k input. Note, that application-dependent
+ - in particular for small basis sizes - the use of the ELPA eigensolver library can cause dead-locks:
+ the program might be killed with a corresponding message from the MPI library ( parastation mpi)
+ or even hang (openmpi). The user is advised to check whether the particular application is prone to
+ deadlocks if ELPA is switched on.
+ The Libvori library for Voronoi integration and the BQB compressed volumetric trajectory data is included
+ (https://brehm-research.de/voronoi, https://brehm-research.de/bqb).
+ Tree-Monte-Carlo is disfunctional;
+"""
+
+toolchain = {'name': 'iomkl', 'version': '2021b'}
+toolchainopts = {'pic': True, 'openmp': True}
+
+local_dbcsr_version = '2.1.0m'
+local_libvori_version = '-210412'
+
+sources = [
+ 'v%(version)s.tar.gz',
+ 'v%s.tar.gz' % local_dbcsr_version,
+ 'libvori%s.tar.gz' % local_libvori_version,
+]
+source_urls = [
+ 'https://github.com/cp2k/cp2k/archive/',
+ 'https://github.com/cp2k/dbcsr/archive/'
+]
+
+patches = [
+ 'CP2K-8.2_fftw3_lib.patch',
+ 'CP2K-8.2_elpa.patch',
+]
+
+checksums = ['d82c554e764dc16f94c1f671d0cf6523be58360bf9a2d2cbabbad0e73fbcffb2',
+ 'ba6b53dae5afaccd5d80199c61989ab34405608b50bef16577f780a86518e6b8',
+ '331886aea9d093d8c44b95a07fab13d47f101b1f94a0640d7d670eb722bf90ac',
+ 'a8f484930953c3689b4bffbb45d1d3e9abec69a7425b79dfb2d2b64459359c97',
+ '33c765f5e119541d943c0d9386059e1ef6f82ca1f2e9490adeca6b86656b5b2d'
+]
+
+
+dependencies = [
+ ('ELPA', '2020.11.001'),
+ ('Libint', '2.7.0-beta.6', '_cp2k_lmax5', ('intel-compilers', '2021.4.0')),
+ ('libxsmm', '1.16.3', '', ('intel-compilers', '2021.4.0')),
+ ('libxc', '5.1.5', '', ('intel-compilers', '2021.4.0')),
+ ('FFTW', '3.3.10'),
+ ('PLUMED', '2.7.2'),
+]
+
+builddependencies = [
+ ('flex', '2.6.4'),
+ ('Bison', '3.7.6'),
+ ('CMake', '3.21.1'),
+ ('Python', '3.9.6', '', ('GCCcore','11.2.0')),
+]
+
+
+# Add PLUMED support
+plumed = True
+
+# Disable CUDA
+cuda = False
+
+# explicit unrolled loops up to __MAX_CONTR, 4 gives excessive compiler times
+configopts = '-D__MAX_CONTR=3'
+
+# popt or psmp
+type = 'psmp'
+
+# run tests separately (2 nodes of juwels approx 1 hour)
+runtest = False
+
+# which dbcsr_version
+dbcsr_version = '2.1.0'
+
+#additional DFLAGS
+extradflags = '-D__MKL -D__LIBVORI'
+
+
+# regression test reports failures
+ignore_regtest_fails = False
+
+modextravars = {
+ 'CP2K_DATA_DIR': '%(installdir)s/data',
+}
+
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