cp2k.py

##
# Copyright 2009-2024 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))
@author: O. Baris Malcioglu (Middle East Technical University)
@author: Bibek Chapagain(Barcelona Supercomputing Center)
"""

import fileinput
import glob
import re
import os
import sys
from easybuild.tools 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.libsmm_path = ''
        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],
            'spglib': [None, "Enable SPGLIB support", CUSTOM],
            'type': ['popt', "Type of build ('popt' or 'psmp')", CUSTOM],
            'typeopt': [True, "Enable optimization", CUSTOM],
            'gpuver': ['H100', "CUDA gpu version", 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 options.items():
            text += "%s = %s\n" % (key, value)
        return text + self.make_instructions

    def configure_step(self):
        """Configure build
        - build Libint wrapper
        - generate Makefile
        """
        cp2k_version = LooseVersion(self.version)

        known_types = ['popt', '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)
        if cp2k_version >= LooseVersion('2024') and self.cfg['type'] == 'popt':
            self.cfg['type'] = 'psmp'
            setvar('OMP_NUM_THREADS', '1')
            self.log.debug('In 2023 version popt is psmp with OMP_NUM_THREADS set to 1')

        # 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.libsmm_path = libxsmm
            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.libsmm_path = libsmm
            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/LAPACK/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)

        # SPGLIB
        spglib = get_software_root('SPGLIB')
        if self.cfg['spglib'] and not spglib:
            raise EasyBuildError("The SPGLIB module needs to be loaded to build CP2K with SPGLIB support")

        # enable SPGLIB support if SPGLIB is listed as a dependency
        # and SPGLIB support is either explicitly enabled (spglib = True) or unspecified ('spglib' not defined)
        if spglib and (self.cfg['spglib'] or self.cfg['spglib'] is None):
            options['LIBS'] += ' -lsymspg'
            options['DFLAGS'] += ' -D__SPGLIB'

        # 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')
            if cp2k_version >= LooseVersion('2024'):
                options['INCS'] += ' -I%s ' % elpa_inc_dir
            else:
                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')
                if cp2k_version >= LooseVersion('2024'):
                    options['INCS'] += ' -I%s ' % elpa_inc_dir
                else:
                    options['FCFLAGSOPT'] += ' -I%s ' % elpa_inc_dir
            else:
                options['DFLAGS'] += ' -D__ELPA3'

        # CUDA
        cuda = get_software_root('CUDA')
        if cuda:
            if cp2k_version >= LooseVersion('2024'):
                options['DFLAGS'] += ' -D__OFFLOAD_CUDA -D__DBCSR_ACC '
                options['LIBS'] += ' -lcufft -lcudart -lnvrtc -lcuda -lcublas'
                options['OFFLOAD_CC'] = 'nvcc'
                options['OFFLOAD_FLAGS'] = "-O3 -g -w --std=c++11 $(DFLAGS) -Xcompiler='-fopenmp -Wall -Wextra -Werror'"
                options['OFFLOAD_TARGET'] = 'cuda'
                options['GPUVER'] = self.cfg['gpuver']
                options['CXX'] = 'mpicxx'
                options['CXXFLAGS'] = '-O3 -fopenmp -g -w --std=c++14 -fPIC $(DFLAGS) $(INCS)'
            else:
                options['DFLAGS'] += ' -D__ACC -D__DBCSR_ACC'
                options['LIBS'] += ' -lcudart -lcublas -lcufft -lrt'
                options['NVCC'] = ' nvcc'
            # reset typearch
            self.typearch = "Linux-x86-64-%s-cuda" % self.toolchain.name
        # 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']

        # 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(os.getenv('MKLROOT'), 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"""

        cp2k_version = LooseVersion(self.version)

        # openmp introduces 2 major differences
        # -automatic is default: -noautomatic -auto-scalar
        # some mem-bandwidth optimisation
        if self.cfg['type'] == 'psmp' or cp2k_version >= LooseVersion('2024'):
            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?")

        ldflags = os.getenv('LDFLAGS')
        fflags = os.getenv('FFLAGS')
        fflags_lowopt = re.sub('-O[0-9]', '-O1', fflags)

        options = {
            'CC': os.getenv('MPICC'),
            'AR': 'ar -r',
            'FC': '%s' % (os.getenv('MPIF90')),
            'LD': '%s' % (os.getenv('MPIF90')),
            'FPIC': self.fpic,
            'DFLAGS': ' -D__parallel -D__BLACS -D__SCALAPACK -D__FFTSG %s' % self.cfg['extradflags'],
            'INCS': '',
            'CFLAGS': '-O3 -fopenmp -ftree-vectorize -march=native -fno-math-errno -fopenmp -std=c11 $(FPIC) $(DEBUG) '
                      '$(INCS) $(DFLAGS) %s' %
                      self.cfg['extracflags'],
            'DEBUG': self.debug,
            'FREE': '',
            'FCFLAGS': '$(FCFLAGS%s) $(INCS)' % optflags,
            'FCFLAGS2': '$(FCFLAGS%s)' % regflags,
            'FCFLAGSNOOPT': '$(DFLAGS) $(CFLAGS) -O0  $(FREE) $(FPIC) $(DEBUG)',
            'FCFLAGSOPT': '%s $(FREE) $(SAFE) $(FPIC) $(DEBUG)' % fflags,
            'FCFLAGSOPT2': '%s $(FREE) $(SAFE) $(FPIC) $(DEBUG)' % fflags_lowopt,

            'LDFLAGS': '$(FCFLAGS) %s ' % ldflags,
            'LIBS': os.getenv('LIBS', ''),

        }

        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"
            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
            if cp2k_version >= LooseVersion('2024'):
                options['INCS'] += ' -I' + os.path.join(libint, 'include')
            else:
                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

            if cp2k_version >= LooseVersion('2024'):
                options['INCS'] += ' -I%s/include ' % libxc

            self.log.info("Using Libxc-%s" % cur_libxc_version)
        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'

        # for recent intel toolchains (>= intel/2021a), intel-compilers is the toolchain component
        ifortver = get_software_version('intel-compilers')
        if ifortver is None:
            # fall back to trying to determining Intel Fortran compiler version using 'ifort' as software name
            ifortver = get_software_version('ifort')

        if ifortver:
            ifortver = LooseVersion(ifortver)
        else:
            raise EasyBuildError("Failed to determine Intel Fortran compiler version!")

        # Required due to memory leak that occurs if high optimizations are used (from CP2K 7.1 intel-popt-makefile)
        if ifortver >= LooseVersion("2018.5"):
            self.make_instructions += "mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F\n" \
                                      "\t$(FC) -c $(subst O2,O0,$(FCFLAGSOPT)) $<\n"
            self.log.info("Optimization level of mp2_optimize_ri_basis.F was decreased to '-O0'")

        # RHEL8 intel/2020a lots of CPASSERT failed (due to high optimization in cholesky decomposition)
        if ifortver >= LooseVersion("2019"):
            self.make_instructions += "cp_fm_cholesky.o: cp_fm_cholesky.F\n\t$(FC) -c $(FCFLAGS2) $<\n"
            self.log.info("Optimization flags for cp_fm_cholesky.F is set to '%s'", options['FCFLAGSOPT2'])

        # -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

        if ifortver >= LooseVersion("2011") and ifortver < LooseVersion("2012"):

            # don't allow using Intel compiler 2011 prior to release 8, because of known issue (see Intel URL)
            if ifortver >= LooseVersion("2011.8"):
                # add additional make instructions to Makefile
                self.make_instructions += "et_coupling.o: et_coupling.F\n\t$(FC) -c $(FCFLAGS2) $<\n"
                self.make_instructions += "qs_vxc_atom.o: qs_vxc_atom.F\n\t$(FC) -c $(FCFLAGS2) $<\n"

            else:
                raise EasyBuildError(failmsg, "v12", "v2011.8")

        elif ifortver >= LooseVersion("11"):
            if ifortver >= LooseVersion("11.1.072"):
                self.make_instructions += "qs_vxc_atom.o: qs_vxc_atom.F\n\t$(FC) -c $(FCFLAGS2) $<\n"

            else:
                raise EasyBuildError(failmsg, "v11", "v11.1.072")

        else:
            raise EasyBuildError("Intel compilers version %s not supported yet.", ifortver)

        return options

    def configure_GCC_based(self):
        """Configure for GCC based toolchains"""
        cp2k_version = LooseVersion(self.version)

        options = self.configure_common()
        if cp2k_version >= LooseVersion('2024'):
            options.update({
                # need this to prevent "Unterminated character constant beginning" errors
                'FREE': '-ffree-form -ffree-line-length-none -std=f2008',
            })
            options[
                'FCFLAGSOPT'] = '-O3 -ftree-vectorize -march=native -fno-math-errno -fopenmp -fPIC $(FREE) $(DFLAGS)'

        else:
            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['FCFLAGSOPT'] += ' $(DFLAGS) $(CFLAGS) -fmax-stack-var-size=32768'
            options['FCFLAGSOPT2'] += ' $(DFLAGS) $(CFLAGS)'

        options['DFLAGS'] += ' -D__GFORTRAN'

        gcc_version = get_software_version('GCCcore') or get_software_version('GCC')
        if LooseVersion(gcc_version) >= LooseVersion('10.0') and LooseVersion(self.version) <= LooseVersion('7.1'):
            # -fallow-argument-mismatch is required for CP2K 7.1 (and older) when compiling with GCC 10.x & more recent,
            # see https://github.com/cp2k/cp2k/issues/1157, https://github.com/cp2k/dbcsr/issues/351,
            # https://github.com/cp2k/dbcsr/commit/58ee9709545deda8524cab804bf1f88a61a864ac and
            # https://gcc.gnu.org/legacy-ml/gcc-patches/2019-10/msg01861.html
            options['FCFLAGSOPT'] += ' -fallow-argument-mismatch'
            options['FCFLAGSOPT2'] += ' -fallow-argument-mismatch'

        return options

    def configure_ACML(self, options):
        """Configure for AMD Math Core Library (ACML)"""

        cp2k_version = LooseVersion(self.version)

        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)
        if cp2k_version >= LooseVersion('2024'):
            options['LDFLAGS'] += ' -L%s/lib ' % self.libsmm_path
            options['INCS'] += ' -I%s/include ' % self.libsmm_path

        return options

    def configure_BLAS_lib(self, options):
        """Configure for BLAS library."""

        cp2k_version = LooseVersion(self.version)

        options['LIBS'] += ' %s %s' % (self.libsmm, os.getenv('LIBBLAS', ''))
        if cp2k_version >= LooseVersion('2024'):
            options['LDFLAGS'] += ' -L%s/lib ' % self.libsmm_path
            options['INCS'] += ' -I%s/include ' % self.libsmm_path
        return options

    def configure_MKL(self, options):
        """Configure for Intel Math Kernel Library (MKL)"""

        cp2k_version = LooseVersion(self.version)

        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$(INTEL_INCF)'
            if LooseVersion(self.version) > LooseVersion('2.3'):
                options['DFLAGS'] += ' -D__MKL'
            else:
                options['DFLAGS'] += ' -D__FFTMKL'
            options['INTEL_INCF'] = '$(INTEL_INC)/fftw'
            options['LIBS'] = '%s %s' % (os.getenv('LIBFFT', ''), options['LIBS'])

        if cp2k_version >= LooseVersion('2024'):
            options['LDFLAGS'] += ' %s ' % self.libsmm

        return options

    def configure_FFTW3(self, options):
        """Configure for FFTW3"""

        cp2k_version = LooseVersion(self.version)

        if cp2k_version >= LooseVersion('2024'):
            libfft = os.getenv('LIBFFT_MT', '')
            options['LIBS'] += ' -lfftw3_omp -lfftw3'
            options['LDFLAGS'] += ' -L%s ' % os.getenv('FFT_LIB_DIR', '')
            options['INCS'] += ' -I%s ' % os.getenv('FFT_INC_DIR', '')
        else:
            options.update({
                'FFTW_INC': os.getenv('FFT_INC_DIR', ''),  # GCC
                'FFTW3INC': os.getenv('FFT_INC_DIR', ''),  # Intel
                'FFTW3LIB': os.getenv('FFT_LIB_DIR', ''),  # Intel
            })

            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)
        options['DFLAGS'] += ' -D__FFTW3'
        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
        """

        if LooseVersion(self.version) < LooseVersion('7.0'):
            makefiles = os.path.join(self.cfg['start_dir'], 'makefiles')
            change_dir(makefiles)

            # 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 as 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
        # compile regularly first with the default make target
        # and only then build the library
        run_cmd(cmd + ' all', log_all=True, simple=True, log_output=True)

        # build as a library
        if self.cfg['library']:
            run_cmd(cmd + 'libcp2k', log_all=True, simple=True, log_output=True)

    def test_step(self):
        """Run regression test."""

        if self.cfg['runtest']:

            # we need to specify location of 'data' directory in *build* dir,
            # since we've configured CP2K to look into the installation directory
            # (where 'data' will be copied to in install step)
            setvar('CP2K_DATA_DIR', os.path.join(self.cfg['start_dir'], 'data'))

            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
            change_dir(self.builddir)

            # 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'], 'tests', 'do_regtest.py')
            if LooseVersion(self.version) >= LooseVersion('2025'):
                exedir = os.path.join(self.cfg['start_dir'], 'exe', self.typearch)
            else:
                exedir = self.typearch
            regtest_cmd = [regtest_script, exedir, self.cfg['type']]
            if LooseVersion(self.version) < LooseVersion('7.1'):
                # -nosvn option was removed in CP2K 7.1
                regtest_cmd.insert(1, '-nosvn')

            # older version of CP2K
            if not os.path.exists(regtest_script):
                regtest_script = os.path.join(self.cfg['start_dir'], 'tests', 'do_regtest.py')
                regtest_cmd = [regtest_script, '-nocvs', '-quick', '-nocompile', '-config', cfg_fn]

            regtest_cmd = ' '.join(regtest_cmd)

            # 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 = r"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")

            # there are no more 'new' tests from CP2K 8.1 onwards
            if LooseVersion(self.version) < LooseVersion('8.0'):
                # 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
        srctests = os.path.join(self.cfg['start_dir'], '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)

        # 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"]],
            'dirs': ["tests"]
        }
        if self.cfg['library']:
            custom_paths['files'].append(os.path.join('lib', 'libcp2k.a'))
            custom_paths['files'].append(os.path.join('include', 'libcp2k.h'))