diff --git a/science/nwchem/Makefile b/science/nwchem/Makefile index b1b6bbeea975..639b8987e8ac 100644 --- a/science/nwchem/Makefile +++ b/science/nwchem/Makefile @@ -1,103 +1,108 @@ PORTNAME= nwchem DISTVERSIONPREFIX= v DISTVERSION= 7.2.0 PORTREVISION= 3 DISTVERSIONSUFFIX= -release CATEGORIES= science MASTER_SITES= https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/:dftd3 \ https://web.archive.org/web/20210527062154if_/https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/:dft3 \ https://gitlab.com/libxc/libxc/-/archive/${LIBXC_VERSION}/:libxc DISTFILES= dftd3.tgz:dft3 \ libxc-${LIBXC_VERSION}.tar.gz:libxc DIST_SUBDIR= ${PORTNAME}-${PORTVERSION} EXTRACT_ONLY= ${DISTNAME}.tar.gz MAINTAINER= yuri@FreeBSD.org COMMENT= High-performance computational chemistry software WWW= https://nwchemgit.github.io/ 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 \ libhwloc.so:devel/hwloc2 RUN_DEPENDS= nwchem-data>0:science/nwchem-data TEST_DEPENDS= bash:shells/bash -USES= fortran gettext-runtime gmake perl5 pkgconfig +USES= fortran gettext-runtime perl5 pkgconfig # gmake is temporarily removed, see https://savannah.gnu.org/bugs/?65533 USE_PERL5= build +# use gmake-4.3, see https://savannah.gnu.org/bugs/?65533 +BUILD_DEPENDS+= gmake43>0:devel/gmake43 +CONFIGURE_ENV+= MAKE=gmake +MAKE_CMD= gmake + USE_GITHUB= yes GH_ACCOUNT= nwchemgit 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_INTERNALBLAS=Y EXTERNAL_GA_PATH=${LOCALBASE} \ BLAS_SIZE=4 USE_64TO32=y SUB_FILES= nwchemrc WRKSRC_SUBDIR= src BINARY_ALIAS= gcc=${CC} gfortran=gfortran${GCC_DEFAULT} BINARY_ALIAS+= make=${GMAKE} # only for LIBXC PLIST_FILES= bin/nwchem etc/nwchemrc LIBXC_VERSION= 6.1.0 # from src/libext/libxc/build_libxc.sh OPTIONS_DEFINE= LIBXC PYTHON # more potential optional dependencies are listed in src/libext/GNUmakefile OPTIONS_DEFAULT= LIBXC 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 LIBXC_DESC= Use libxc LIBXC_BUILD_DEPENDS= cmake:devel/cmake-core LIBXC_MAKE_ENV= USE_LIBXC=Y PYTHON_DESC= Enable Python syntax in input files PYTHON_USES= python PYTHON_MAKE_ENV= PYTHONVERSION=${PYTHON_VER} NWCHEM_MODULES="all python" post-extract: @${RM} ${WRKSRC}/atomscf/src.orig # symlink the downloaded dftd3.tgz @${LN} -s ${DISTDIR}/${DIST_SUBDIR}/dftd3.tgz ${WRKSRC}/nwpw/nwpwlib/nwpwxc/ post-extract-LIBXC-on: # symlink the downloaded libxc @${LN} -s ${DISTDIR}/${DIST_SUBDIR}/libxc-${LIBXC_VERSION}.tar.gz ${WRKSRC}/libext/libxc/ post-patch: @${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