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PORTNAME= cp2k
DISTVERSIONPREFIX= v
DISTVERSION= 7.1.0-20200518
CATEGORIES= science
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
GH_TAGNAME= 2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc
GH_TUPLE= cp2k:dbcsr:f385868eec7c89f40ac9d6d9783fc34a05d2f68e:cp2k_dbcsr/exts/dbcsr \
pseewald:fprettify:2b2801bf91dd651c417c232bb891d407bf81085c:pseewald_fprettify/tools/prettify/fprettify \
aradi:fypp:7895a7efb7d2f07dc284cece6cc9474297b8dc55:aradi_fypp/exts/dbcsr/tools/build_utils/fypp
MAKE_ARGS= XARCH=FreeBSD-gfortran VERSION=${VERSION} FC=gfortran${GCC_DEFAULT} CC=${CC} LD=gfortran${GCC_DEFAULT} \
DATA_DIR=${DATADIR}
BINARY_ALIAS= python=${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_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
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
.if ${GCC_DEFAULT} >= 10
BROKEN= fails to build with GCC 10: Element of assumed-shape or pointer array as actual argument at (1) cannot correspond to actual argument at (2)
.endif
post-patch:
@${REINPLACE_CMD} -i '' 's|LIBS.*=.*|& ${LDFLAGS}|; s|^FCFLAGS.*=.*|& -I${LOCALBASE}/include|; s| -march=native||' ${WRKSRC}/arch/FreeBSD-*
pre-build:
@${ECHO} ${PORTVERSION} > ${WRKSRC}/REVISION
do-install:
.for e in ${EXECUTABLES}
${INSTALL_PROGRAM} ${WRKSRC}/exe/*/${e}.${VERSION} ${STAGEDIR}${PREFIX}/bin
.endfor
.include <bsd.port.mk>
|
