diff --git a/science/nwchem/Makefile b/science/nwchem/Makefile index a55952eab3dc..8153ee5ab78c 100644 --- a/science/nwchem/Makefile +++ b/science/nwchem/Makefile @@ -1,69 +1,81 @@ PORTNAME= nwchem DISTVERSIONPREFIX= v DISTVERSION= 7.0.2 DISTVERSIONSUFFIX= -release -PORTREVISION= 1 +PORTREVISION= 2 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org COMMENT= High-performance computational chemistry software LICENSE= ECL20 LICENSE_NAME= Educational Community License (ECL) 2.0 LICENSE_FILE= ${WRKSRC}/../LICENSE.TXT LICENSE_PERMS= dist-mirror dist-sell pkg-mirror pkg-sell auto-accept BROKEN_aarch64= fails to build: gfortran10: error: unrecognized command-line option '-m64' BUILD_DEPENDS= bash:shells/bash LIB_DEPENDS= libblas.so:math/blas \ - libga.so:devel/ga \ - libmpich.so:net/mpich + libga.so:devel/ga RUN_DEPENDS= nwchem-data>0:science/nwchem-data USES= fortran gmake perl5 shebangfix SHEBANG_FILES= ../contrib/distro-tools/build_* ../contrib/add_* config/64_to_32 SHEBANG_GLOB= *.sh USE_GITHUB= yes GH_ACCOUNT= nwchemgit USE_PERL5= build MAKEFILE= GNUmakefile ARCH_64BIT= ${ARCH:C/.*64.*/64/:S/${ARCH}//} -MAKE_ENV= NWCHEM_TOP=${WRKSRC}/.. NWCHEM_MODULES=all NWCHEM_LONG_PATHS=Y NWCHEM_TARGET=LINUX${ARCH_64BIT} USE_MPI=Y USE_INTERNALBLAS=Y EXTERNAL_GA_PATH=${LOCALBASE} \ +MAKE_ENV= NWCHEM_TOP=${WRKSRC}/.. NWCHEM_MODULES=all NWCHEM_LONG_PATHS=Y NWCHEM_TARGET=LINUX${ARCH_64BIT} USE_INTERNALBLAS=Y EXTERNAL_GA_PATH=${LOCALBASE} \ BLAS_SIZE=4 USE_64TO32=y SUB_FILES= nwchemrc WRKSRC_SUBDIR= src BINARY_ALIAS= gcc=${CC} gfortran=gfortran${GCC_DEFAULT} PLIST_FILES= bin/nwchem etc/nwchemrc OPTIONS_DEFINE= PYTHON -OPTIONS_DEFAULT= PYTHON +OPTIONS_DEFAULT= PYTHON MPICH # the default should be the same as for the MPI option in math/scalapack and devel/ga +OPTIONS_RADIO= MPI +OPTIONS_RADIO_MPI= NOMPI MPICH OPENMPI + +NOMPI_DESC= MPI isn't used +NOMPI_BROKEN= Fails to build without MPI + +MPICH_MAKE_ENV= USE_MPI=Y +MPICH_LIB_DEPENDS= libmpich.so:net/mpich + +OPENMPI_MAKE_ENV= USE_MPI=Y PATH=${LOCALBASE}/mpi/openmpi/bin:$${PATH} # mpif90 in path determines which MPI library to use, see https://www.nwchem-sw.org/index-php/Compiling_NWChem.html#MPI_variables +OPENMPI_BUILD_DEPENDS= openmpi>0:net/openmpi +OPENMPI_RUN_DEPENDS= openmpi>0:net/openmpi +OPENMPI_VARS= CONFLICTS_BUILD=mpich PYTHON_DESC= Enable Python syntax in input files PYTHON_USES= python PYTHON_MAKE_ENV= PYTHONVERSION=${PYTHON_VER} NWCHEM_MODULES="all python" post-extract: @${RM} ${WRKSRC}/atomscf/src.orig post-patch: @${REINPLACE_CMD} 's|nwchrc="/etc/nwchemrc"|nwchrc="${PREFIX}/etc/nwchemrc"|' ${WRKSRC}/util/util_nwchemrc.F pre-build: @cd ${WRKSRC} && \ ${SETENV} ${MAKE_ENV} ${MAKE_CMD} nwchem_config && \ ${SETENV} ${MAKE_ENV} ${MAKE_CMD} 64_to_32 do-install: ${INSTALL_DATA} ${WRKDIR}/nwchemrc ${STAGEDIR}${PREFIX}/etc/nwchemrc ${INSTALL_PROGRAM} ${WRKSRC}/../bin/LINUX${ARCH_64BIT}/${PORTNAME} ${STAGEDIR}${PREFIX}/bin/${PORTNAME} do-test: @cd ${WRKSRC}/../QA && NWCHEM_TOP=${WRKSRC}/.. NWCHEM_TARGET=LINUX64 ./doqmtests.mpi .include