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# Created by: batman <batman@udel.edu>
# $FreeBSD$
PORTNAME= mpqc
PORTVERSION= 2.3.1
PORTREVISION= 19
CATEGORIES= science parallel
MASTER_SITES= SF
MAINTAINER= maho@FreeBSD.org
COMMENT= The massively parallel quantum computing library and program
GNU_CONFIGURE= yes
USES= fortran gmake perl5 tar:bzip2
USE_AUTOTOOLS= autoconf
USE_LDCONFIG= yes
OPTIONS_DEFINE= DOCS
NO_STAGE= yes
.include <bsd.port.pre.mk>
.if defined(WITH_ICC)
BUILD_DEPENDS+= ${LOCALBASE}/intel_cc_80/bin/icc:${PORTSDIR}/lang/icc
.endif
.if exists(${LOCALBASE}/lib/libatlas.so) && !defined(WITH_BLAS)
WITH_ATLAS= yes
.endif
.if defined(WITH_ATLAS)
LIB_DEPENDS+= libatlas.so:${PORTSDIR}/math/atlas
BLAS= -lf77blas
LAPACK= -lalapack -lcblas
.else
LIB_DEPENDS+= libblas.so:${PORTSDIR}/math/blas
LIB_DEPENDS+= liblapack.so:${PORTSDIR}/math/lapack
BLAS= -lblas
LAPACK= -llapack
.endif
.if defined(WITH_MPICH)
LIB_DEPENDS+= libmpich.so:${PORTSDIR}/net/mpich2
.endif
LIB_DEPENDS+= libint.so:${PORTSDIR}/science/libint
.if ${PORT_OPTIONS:MDOCS}
USE_TEX= latex:build
BUILD_DEPENDS+= doxygen:${PORTSDIR}/devel/doxygen
BUILD_DEPENDS+= dot:${PORTSDIR}/graphics/graphviz
BUILD_DEPENDS+= ${LOCALBASE}/bin/gsed:${PORTSDIR}/textproc/gsed
LIB_DEPENDS+= libexecinfo.so:${PORTSDIR}/devel/libexecinfo
.endif
.if defined(WITH_ICC)
CC= ${LOCALBASE}/intel_cc_80/bin/icc
CXX= ${LOCALBASE}/intel_cc_80/bin/icpc
CFLAGS= -O3 -tpp7 -xMKW -Vaxlib
CXXFLAGS= -O3 -tpp7 -xMKW -Vaxlib
.endif
CONFIGURE_ARGS+=--with-cc=${CC} \
--with-cxx=${CXX} \
--with-f77=${FC} \
--with-include="-I${WRKDIR} -I${LOCALBASE}/include" \
--with-libdirs="-L${LOCALBASE}/lib ${LDFLAGS}" \
--with-blas="${BLAS}" \
--with-lapack="${LAPACK}" \
--with-coptflags="${CFLAGS}" \
--with-cxxoptflags="${CXXFLAGS}" \
--with-f77optflags="${FFLAGS}" \
--enable-shared \
--with-sc-datadir=${PREFIX}/share/mpqc/${PORTVERSION}
.if defined(WITH_ICC)
CONFIGURE_ARGS+=--with-libs="-lsvml"
.endif
.if defined(WITH_MPICH)
CONFIGURE_ARGS+=--enable-always-use-mpi
CONFIGURE_ENV+= PTHREAD_LIBS="${PTHREAD_LIBS}"
.endif
MPQC_COMMAND= ${PREFIX}/bin/mpqc
.if ${PORT_OPTIONS:MDOCS}
.include "${FILESDIR}/manpages"
.endif
.if defined(WITH_OPTIMIZED_FLAGS)
CFLAGS+= -O2 -ffast-math
CXXFLAGS+= -O2 -ffast-math
.endif
pre-configure:
@${ECHO} "You can optimize by setting WITH_OPTIMIZED_FLAGS=yes."
do-build:
@cd ${WRKSRC} ; ${MAKE_CMD}
.if ${PORT_OPTIONS:MDOCS}
@cd ${WRKSRC}/doc ; ${MAKE_CMD}
.endif
do-install:
(cd ${WRKSRC} ; ${MAKE_CMD} install)
(cd ${WRKSRC} ; ${MAKE_CMD} install_devel)
${MKDIR} ${PREFIX}/share/mpqc/validate
cd ${WRKSRC}/src/bin/mpqc/validate/ ; ${TAR} -chf - . | \
${TAR} -xf - -C ${PREFIX}/share/mpqc/validate
${FIND} ${PREFIX}/share/mpqc/validate | ${XARGS} ${CHOWN} ${SHAREOWN}:${SHAREGRP}
${FIND} ${PREFIX}/share/mpqc/validate -type f | ${XARGS} ${CHMOD} ${SHAREMODE}
.if ${PORT_OPTIONS:MDOCS}
rm -f ${WRKSRC}/doc/man/man1/_*mpqc_*.1
rm -f ${WRKSRC}/doc/man/man3/_*mpqc_*.3
rm -f ${WRKSRC}/doc/man/man3/sc_PsiCCSD_T.3* #somehow this file is not generated in tinderbox
(cd ${WRKSRC}/doc/man/man3 ; ${INSTALL_MAN} *3 ${PREFIX}/man/man3)
(cd ${WRKSRC}/doc/man/man1 ; ${INSTALL_MAN} *1 ${PREFIX}/man/man1)
${MKDIR} ${DOCSDIR}
cd ${WRKSRC}/doc/html ; ${TAR} -chf - . | ${TAR} -xf - -C ${DOCSDIR}
${FIND} ${DOCSDIR} | ${XARGS} ${CHOWN} ${SHAREOWN}:${SHAREGRP}
${FIND} ${DOCSDIR} -type f | ${XARGS} ${CHMOD} ${SHAREMODE}
cd ${PREFIX} ; ${FIND} -s share/doc/${PORTNAME} -type f >> ${TMPPLIST}
cd ${PREFIX} ; ${FIND} -s share/doc/${PORTNAME} -type l >> ${TMPPLIST}
${ECHO_CMD} "@dirrm share/doc/${PORTNAME}" >> ${TMPPLIST}
.endif
cd ${PREFIX} ; ${FIND} -s share/mpqc -type f >> ${TMPPLIST}
cd ${PREFIX} ; ${FIND} -s share/mpqc -type l >> ${TMPPLIST}
cd ${PREFIX} ; ${FIND} -s share/mpqc -type d > ${WRKDIR}/dir.tmp
${SORT} -r ${WRKDIR}/dir.tmp | ${XARGS} -n 1 ${ECHO_CMD} @dirrm >> ${TMPPLIST}
validate:
cd ${WRKSRC}/src/bin/mpqc/validate ; ${MAKE_CMD} check0 ; ${MAKE_CMD} check0_run ; ${MAKE_CMD} check0_chk
.include <bsd.port.post.mk>
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