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PORTNAME= nwchem
DISTVERSIONPREFIX= v
DISTVERSION= 7.2.2
PORTREVISION= 1
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= cmake:indirect fortran gettext-runtime gmake perl5 pkgconfig
USE_PERL5= build
USE_GITHUB= yes
GH_ACCOUNT= nwchemgit
GH_TAGNAME= a83175e # hotfix/release-7-2-0 branch fixing extremely long compilation time with gmake-4.4.1
MAKEFILE= GNUmakefile
ARCH_64BIT= ${ARCH:C/.*64.*/64/:S/${ARCH}//}
MAKE_ARGS= NWCHEM_TOP=${WRKSRC}/.. NWCHEM_MODULES=all NWCHEM_LONG_PATHS=Y NWCHEM_TARGET=LINUX${ARCH_64BIT} USE_INTERNALBLAS=Y EXTERNAL_GA_PATH=${LOCALBASE} \
USE_64TO32=y
SUB_FILES= nwchemrc
WRKSRC_SUBDIR= src
BINARY_ALIAS= gcc=${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 BLAS_SIZE_4 MPICH # the MPI default should be the same as for the MPI option in math/scalapack and devel/ga
OPTIONS_RADIO= BLAS_SIZE MPI
OPTIONS_RADIO_BLAS_SIZE= BLAS_SIZE_4 BLAS_SIZE_8 # should be the same choice as in devel/ga and math/blas or math/openblasblas
OPTIONS_RADIO_MPI= NOMPI MPICH OPENMPI
BLAS_SIZE_DESC= BLAS_SIZE value to use during build (should be same as in devel/ga)
BLAS_SIZE_4_DESC= BLAS_SIZE=4
BLAS_SIZE_4_MAKE_ARGS= BLAS_SIZE=4
BLAS_SIZE_8_BROKEN= SEGVs on many examples, possibly due to the need to compile blas or openblas with the 8-byte-integers option
BLAS_SIZE_8_DESC= BLAS_SIZE=8
BLAS_SIZE_8_MAKE_ARGS= BLAS_SIZE=8
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_USES= cmake:indirect
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
pre-build-BLAS_SIZE_4-on:
@cd ${WRKSRC} && \
${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 <bsd.port.mk>
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