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# Created by: batman <batman@udel.edu>
# $FreeBSD$
PORTNAME= mpqc
PORTVERSION= 2.3.1
PORTREVISION= 23
CATEGORIES= science parallel
MASTER_SITES= SF
MAINTAINER= ports@FreeBSD.org
COMMENT= Massively Parallel Quantum Computing library and program
LIB_DEPENDS= libint.so:${PORTSDIR}/science/libint
GNU_CONFIGURE= yes
USES= fortran gmake libtool perl5 tar:bzip2
USE_AUTOTOOLS= autoconf
USE_LDCONFIG= yes
MPQC_COMMAND= ${PREFIX}/bin/mpqc
CONFIGURE_ARGS+=--with-cc=${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}
OPTIONS_DEFINE= DOCS ATLAS ICC MPICH OPTIFLAGS
OPTIONS_DEFAULT= DOCS
OPTIONS_SUB= DOCS
ICC_DESC= Build with ICC compiler instead
ATLAS_DESC= Link with ATLAS instead of BLAS
DOCS_DESC= Generate html docs and manpages (heavy dependencies)
MPICH_DESC= Message-Passing Interface support
OPTIFLAGS_DESC= Build with optimized flags
ICC_BUILD_DEPENDS= ${LOCALBASE}/intel_cc_80/bin/icc:${PORTSDIR}/lang/icc
MPICH_LIB_DEPENDS= libmpich.so:${PORTSDIR}/net/mpich2
DOCS_BUILD_DEPENDS= doxygen:${PORTSDIR}/devel/doxygen \
dot:${PORTSDIR}/graphics/graphviz \
${LOCALBASE}/bin/gsed:${PORTSDIR}/textproc/gsed
DOCS_USES= execinfo
DOCS_USE= TEX=latex:build
.if defined(WITH_MPICH)
OPTIONS_DEFAULT+= MPICH
.endif
.include <bsd.port.options.mk>
.if ${PORT_OPTIONS:MATLAS}
LIB_DEPENDS+= libatlas.so:${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 ${PORT_OPTIONS:MICC}
CC= ${LOCALBASE}/intel_cc_80/bin/icc
CXX= ${LOCALBASE}/intel_cc_80/bin/icpc
CFLAGS= -O3 -tpp7 -xMKW -Vaxlib
CXXFLAGS= -O3 -tpp7 -xMKW -Vaxlib
CONFIGURE_ARGS+=--with-libs="-lsvml"
.endif
.if ${PORT_OPTIONS:MMPICH}
CONFIGURE_ARGS+=--enable-always-use-mpi
CONFIGURE_ENV+= PTHREAD_LIBS="${PTHREAD_LIBS}"
.endif
.if ${PORT_OPTIONS:MOPTIFLAGS}
CFLAGS+= -O2 -ffast-math
CXXFLAGS+= -O2 -ffast-math
.endif
do-build:
(cd ${WRKSRC} && ${MAKE_CMD})
.if ${PORT_OPTIONS:MDOCS}
(cd ${WRKSRC}/doc && ${MAKE_CMD})
${RM} ${WRKSRC}/doc/man/man1/_*mpqc_*.1
${RM} ${WRKSRC}/doc/man/man3/_*mpqc_*.3
${RM} ${WRKSRC}/doc/man/man3/sc_PsiCCSD_T.3*
.endif
do-install:
${MKDIR} ${STAGEDIR}${PREFIX}/share/mpqc/validate
(cd ${WRKSRC} && ${MAKE_CMD} install installroot=${STAGEDIR:Q})
(cd ${WRKSRC} && ${MAKE_CMD} install_devel installroot=${STAGEDIR:Q})
(cd ${WRKSRC}/src/bin/mpqc/validate && \
${COPYTREE_SHARE} . ${STAGEDIR}${PREFIX}/share/mpqc/validate)
(cd ${STAGEDIR}${PREFIX}/bin && ${STRIP_CMD} scpr molrender mpqc scls)
${STRIP_CMD} ${STAGEDIR}${PREFIX}/lib/*.so
.if ${PORT_OPTIONS:MDOCS}
${MKDIR} ${STAGEDIR}${DOCSDIR}
(cd ${WRKSRC}/doc/man/man3 && \
${INSTALL_MAN} *3 ${STAGEDIR}${MANPREFIX}/man/man3)
(cd ${WRKSRC}/doc/man/man1 && \
${INSTALL_MAN} *1 ${STAGEDIR}${MANPREFIX}/man/man1)
(cd ${WRKSRC}/doc/html && \
${COPYTREE_SHARE} . ${STAGEDIR}${DOCSDIR})
cd ${STAGEDIR}${PREFIX}; ${FIND} share/doc/mpqc \
\( -type f -or -type l \) | ${SORT} >> ${TMPPLIST}
cd ${STAGEDIR}${PREFIX}; ${FIND} share/doc/mpqc -type d | \
${SORT} -r | ${SED} -e 's/^/@dirrm /g' >> ${TMPPLIST}
.endif
cd ${STAGEDIR}${PREFIX}; ${FIND} share/mpqc \
\( -type f -or -type l \) | ${SORT} >> ${TMPPLIST}
cd ${STAGEDIR}${PREFIX}; ${FIND} share/mpqc -type d | ${SORT} -r | \
${SED} -e 's/^/@dirrm /g' >> ${TMPPLIST}
validate:
(cd ${WRKSRC}/src/bin/mpqc/validate && \
${MAKE_CMD} check0 && \
${MAKE_CMD} check0_run && \
${MAKE_CMD} check0_chk)
.include <bsd.port.mk>
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