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# $FreeBSD$
PORTNAME= nwchem
DISTVERSIONPREFIX= v
DISTVERSION= 7.0.2
DISTVERSIONSUFFIX= -release
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
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${GCC_DEFAULT}
PLIST_FILES= bin/nwchem etc/nwchemrc
post-extract:
@${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 <bsd.port.mk>
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