diff options
Diffstat (limited to 'science/cp2k/Makefile')
| -rw-r--r-- | science/cp2k/Makefile | 21 |
1 files changed, 17 insertions, 4 deletions
diff --git a/science/cp2k/Makefile b/science/cp2k/Makefile index ea9a075fd0f2..a8d485451f0b 100644 --- a/science/cp2k/Makefile +++ b/science/cp2k/Makefile @@ -2,9 +2,14 @@ PORTNAME= cp2k DISTVERSION= 6.1 +PORTREVISION= 1 CATEGORIES= science MASTER_SITES= SF/${PORTNAME}/ +PATCH_SITES= https://github.com/${PORTNAME}/${PORTNAME}/commit/ +PATCHFILES= f03e6277feea9a65d543ca6c1184f58d3e83bc2a.patch:-p2 \ + d00a71c4d0276aab849ac6a6483b9dcdb65613c9.patch:-p2 + MAINTAINER= yuri@FreeBSD.org COMMENT= Quantum chemistry and solid state physics software package @@ -14,7 +19,7 @@ LIB_DEPENDS= libblas.so:math/blas \ libfftw3.so:math/fftw3 \ liblapack.so:math/lapack -USES= fortran gmake python:build tar:bz2 +USES= fortran gmake localbase:ldflags python:build tar:bz2 MAKEFILE= ${WRKSRC}/makefiles/Makefile MAKE_ARGS= XARCH=FreeBSD-${NOLIBINT}libint-gfortran VERSION=${VERSION} FC=gfortran${GCC_DEFAULT} CC=${CC} LD=gfortran${GCC_DEFAULT} @@ -26,7 +31,7 @@ BINARY_ALIAS= python=${PYTHON_CMD} OPTIONS_DEFINE= LIBINT OPTIONS_SINGLE= MULTIPROCESSING -OPTIONS_SINGLE_MULTIPROCESSING= SERIAL OPENMP # for the complete list see "3a. ARCH files" in https://www.cp2k.org/howto:compile +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 @@ -38,13 +43,21 @@ SERIAL_DESC= Single core (no multiprocessing) SERIAL_VARS= VERSION=sopt OPENMP_VARS= VERSION=ssmp -OPENMP_LIB_DEPENDS= libomp.so:devel/openmp OPENMP_BROKEN= undefined reference to `dfftw_plan_with_nthreads_': https://github.com/cp2k/cp2k/issues/12 (need OPENMP=on in math/fftw3 ?) +MPI_VARS= VERSION=popt +MPI_LIB_DEPENDS= libmpich.so:net/mpich2 \ + libscalapack.so:math/scalapack + +OPENMP_MPI_DESC= Enable both OpenMP and MPI +OPENMP_MPI_VARS= VERSION=psmp +OPENMP_MPI_LIB_DEPENDS= ${MPI_LIB_DEPENDS} +OPENMP_MPI_BROKEN= ${OPENMP_BROKEN} + PLIST_FILES= bin/${PORTNAME} post-patch: - @${REINPLACE_CMD} 's|^LIBS.*=.*|& ${LDFLAGS}|' ${WRKSRC}/arch/FreeBSD-* + @${REINPLACE_CMD} 's|LIBS.*=.*|& ${LDFLAGS}|; s|^FCFLAGS.*=.*|& -I${LOCALBASE}/include|' ${WRKSRC}/arch/FreeBSD-* pre-build: @${MKDIR} ${BUILD_WRKSRC} |