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# $FreeBSD$
PORTNAME= cp2k
DISTVERSIONPREFIX= v
DISTVERSION= 6.1.0
PORTREVISION= 6
CATEGORIES= science
PATCH_SITES= https://github.com/${PORTNAME}/${PORTNAME}/commit/
PATCHFILES= f03e6277feea9a65d543ca6c1184f58d3e83bc2a.patch:-p2 \
d00a71c4d0276aab849ac6a6483b9dcdb65613c9.patch:-p2
MAINTAINER= yuri@FreeBSD.org
COMMENT= Quantum chemistry and solid state physics software package
LICENSE= GPLv2+
LIB_DEPENDS= libblas.so:math/blas \
libfftw3.so:math/fftw3 \
liblapack.so:math/lapack
RUN_DEPENDS= cp2k-data>0:science/cp2k-data
USES= fortran gmake localbase:ldflags python:build tar:bz2
USE_GITHUB= yes
MAKEFILE= ${WRKSRC}/makefiles/Makefile
MAKE_ARGS= XARCH=FreeBSD-${NOLIBINT}libint-gfortran VERSION=${VERSION} FC=gfortran${GCC_DEFAULT} CC=${CC} LD=gfortran${GCC_DEFAULT} \
DATA_DIR=${DATADIR}
BUILD_WRKSRC= ${WRKSRC}/.build
INSTALL_WRKSRC= ${BUILD_WRKSRC}
BINARY_ALIAS= python=${PYTHON_CMD}
OPTIONS_DEFINE= LIBINT
OPTIONS_SINGLE= MULTIPROCESSING
OPTIONS_SINGLE_MULTIPROCESSING= SERIAL OPENMP MPI OPENMP_MPI # for the complete list see "3a. ARCH files" in https://www.cp2k.org/howto:compile
OPTIONS_DEFAULT= LIBINT SERIAL
MULTIPROCESSING_DESC= Multiprocessing
LIBINT_DESC= Use libint to evaluate integrals
LIBINT_VARS_OFF= NOLIBINT=no
LIBINT_LIB_DEPENDS= libint.so:science/libint
SERIAL_DESC= Single core (no multiprocessing)
SERIAL_VARS= VERSION=sopt
OPENMP_VARS= VERSION=ssmp
MPI_VARS= VERSION=popt
MPI_LIB_DEPENDS= libmpich.so:net/mpich \
libscalapack.so:math/scalapack
MPI_LDFLAGS= -lmpifort
OPENMP_MPI_DESC= Enable both OpenMP and MPI
OPENMP_MPI_VARS= VERSION=psmp
OPENMP_MPI_LIB_DEPENDS= ${MPI_LIB_DEPENDS}
OPENMP_MPI_LDFLAGS= ${MPI_LDFLAGS}
EXECUTABLES= cp2k graph cp2k_shell dbcsr_performance_driver
PLIST_FILES= ${EXECUTABLES:C/(.*)/bin\/\1.${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} 's|LIBS.*=.*|& ${LDFLAGS}|; s|^FCFLAGS.*=.*|& -I${LOCALBASE}/include|; s| -march=native||' ${WRKSRC}/arch/FreeBSD-*
pre-build:
@${MKDIR} ${BUILD_WRKSRC}
do-install:
.for e in ${EXECUTABLES}
${INSTALL_PROGRAM} ${WRKSRC}/exe/*/${e}.${VERSION} ${STAGEDIR}${PREFIX}/bin
.endfor
.include <bsd.port.mk>
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