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PORTNAME= cp2k
DISTVERSIONPREFIX= v
DISTVERSION= 2022.2
CATEGORIES= science
MAINTAINER= yuri@FreeBSD.org
COMMENT= Quantum chemistry and solid state physics software package
WWW= https://www.cp2k.org/
LICENSE= GPLv2+
LICENSE_FILE= ${WRKSRC}/LICENSE
.if !exists(/usr/include/omp.h)
BROKEN= requires OpenMP support that is missing on this architecture
.endif
BUILD_DEPENDS= fypp:devel/py-fypp@${PY_FLAVOR}
LIB_DEPENDS= libblas.so:math/blas \
libfftw3.so:math/fftw3 \
liblapack.so:math/lapack
RUN_DEPENDS= cp2k-data>0:science/cp2k-data
TEST_DEPENDS= bash:shells/bash
USES= fortran gmake localbase:ldflags python:build shebangfix tar:bz2
USE_GITHUB= yes
GH_TUPLE= cp2k:dbcsr:c134996:cp2k_dbcsr/exts/dbcsr \
pseewald:fprettify:71781aa:pseewald_fprettify/tools/prettify/fprettify
SHEBANG_FILES= tools/regtesting/do_regtest
GCC_VERSION= ${GCC_DEFAULT} # ${_USE_GCC}
MAKE_ARGS= XARCH=FreeBSD-gfortran VERSION=${VERSION} FC=gfortran${GCC_VERSION} CC=${CC} LD=gfortran${GCC_VERSION} \
DATA_DIR=${DATADIR}
BINARY_ALIAS= python=${PYTHON_CMD} python3=${PYTHON_CMD} make=${GMAKE} # make - only for tests
OPTIONS_DEFINE= LIBINT
OPTIONS_SINGLE= MULTIPROCESSING
OPTIONS_SINGLE_MULTIPROCESSING= SERIAL OPENMP MPI OPENMP_MPI # for the complete list see https://github.com/cp2k/cp2k/blob/master/INSTALL.md
OPTIONS_DEFAULT= LIBINT OPENMP
MULTIPROCESSING_DESC= Multiprocessing
LIBINT_DESC= Use libint to evaluate integrals
LIBINT_LIB_DEPENDS= libint.so:science/libint
SERIAL_DESC= Single core (no multiprocessing)
SERIAL_VARS= VERSION=sopt EFFECTIVE_VERSION=ssmp # now is a flavor of ssmp with NUM_THEADS=1
SERIAL_CFLAGS= ${OPENMP_CFLAGS}
SERIAL_CXXFLAGS= ${OPENMP_CXXFLAGS}
SERIAL_LDFLAGS= ${OPENMP_LDFLAGS}
SERIAL_PLIST_FILES= ${EXECUTABLES_CORE:C/(.*)/bin\/\1.${VERSION}/} # symlinks
OPENMP_VARS= VERSION=ssmp EFFECTIVE_VERSION=ssmp
OPENMP_CFLAGS= -fopenmp
OPENMP_CXXFLAGS= -fopenmp
OPENMP_LDFLAGS= /usr/lib/libgomp.so
MPI_VARS= VERSION=popt EFFECTIVE_VERSION=psmp # now is a flavor of psmp with NUM_THEADS=1
MPI_LIB_DEPENDS= libmpich.so:net/mpich \
libscalapack.so:math/scalapack
MPI_LDFLAGS= -lmpifort
MPI_PLIST_FILES= ${EXECUTABLES_CORE:C/(.*)/bin\/\1.${VERSION}/} # symlinks
MPI_BROKEN= https://github.com/cp2k/cp2k/issues/2128
OPENMP_MPI_DESC= Enable both OpenMP and MPI
OPENMP_MPI_VARS= VERSION=psmp EFFECTIVE_VERSION=psmp
OPENMP_MPI_CFLAGS= ${OPENMP_CFLAGS}
OPENMP_MPI_CXXFLAGS= ${OPENMP_CXXFLAGS}
OPENMP_MPI_LDFLAGS= ${OPENMP_LDFLAGS}
OPENMP_MPI_LIB_DEPENDS= ${MPI_LIB_DEPENDS}
OPENMP_MPI_LDFLAGS= ${MPI_LDFLAGS}
OPENMP_MPI_BROKEN= https://github.com/cp2k/cp2k/issues/2128
EXECUTABLES_CORE= cp2k cp2k_shell
EXECUTABLES_EXTRA= dumpdcd graph grid_miniapp xyz2dcd
EXECUTABLES= ${EXECUTABLES_CORE} ${EXECUTABLES_EXTRA}
PLIST_FILES= ${EXECUTABLES:C/(.*)/bin\/\1.${EFFECTIVE_VERSION}/}
.include <bsd.port.options.mk>
.if ${PORT_OPTIONS:MOPENMP} || ${PORT_OPTIONS:MOPENMP_MPI}
pre-configure:
@if [ ! -e ${LOCALBASE}/lib/libfftw3_omp.so ] ; then \
${ECHO_MSG} "The OPENMP and OPENMP_MPI options require math/fftw3" ; \
${ECHO_MSG} "to be built and installed with the OPENMP option ON" ; \
exit 1; \
fi
.endif
post-patch:
@${REINPLACE_CMD} -i '' 's|LIBS.*=.*|& ${LDFLAGS}|; s|^FCFLAGS.*=.*|& -I${LOCALBASE}/include|; s| -march=native||' ${WRKSRC}/arch/FreeBSD-*
xpre-build:
@${ECHO} ${PORTVERSION} > ${WRKSRC}/REVISION
do-install:
.for e in ${EXECUTABLES}
${INSTALL_PROGRAM} ${WRKSRC}/exe/*/${e}.${EFFECTIVE_VERSION} ${STAGEDIR}${PREFIX}/bin
.endfor
do-install-SERIAL-on:
.for e in ${EXECUTABLES_CORE}
cd ${STAGEDIR}${PREFIX}/bin && ${LN} -s ${e}.${EFFECTIVE_VERSION} ${e}.${VERSION}
.endfor
do-test: # fails to run: some Linux-only commands are present, also /usr/local/bin/ar: invalid option -- /
@cd ${WRKSRC} && \
${TOUCH} arch/local.${EFFECTIVE_VERSION} && \
${SETENV} ${MAKE_ENV} ./tools/regtesting/do_regtest -maxtasks 8
.include <bsd.port.pre.mk>
. if ${GCC_DEFAULT} >= 10 # only needed when MPI is on, but flags aren't passed into DBCSR sub-project, see https://github.com/cp2k/cp2k/issues/2128
FCFLAGS+= -fallow-argument-mismatch
. endif
# build instructions: https://github.com/cp2k/cp2k/blob/master/INSTALL.md
.include <bsd.port.post.mk>
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