diff --git a/science/nwchem/Makefile b/science/nwchem/Makefile index dfafaac969d3..a55952eab3dc 100644 --- a/science/nwchem/Makefile +++ b/science/nwchem/Makefile @@ -1,61 +1,69 @@ PORTNAME= nwchem DISTVERSIONPREFIX= v DISTVERSION= 7.0.2 DISTVERSIONSUFFIX= -release +PORTREVISION= 1 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 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=${LOCALBASE} \ BLAS_SIZE=4 USE_64TO32=y SUB_FILES= nwchemrc WRKSRC_SUBDIR= src BINARY_ALIAS= gcc=${CC} gfortran=gfortran${GCC_DEFAULT} PLIST_FILES= bin/nwchem etc/nwchemrc +OPTIONS_DEFINE= PYTHON +OPTIONS_DEFAULT= PYTHON + +PYTHON_DESC= Enable Python syntax in input files +PYTHON_USES= python +PYTHON_MAKE_ENV= PYTHONVERSION=${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