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: