## # 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')) 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