110 lines
3.5 KiB
Makefile
110 lines
3.5 KiB
Makefile
# New ports collection makefile for: psi3
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# Date created: March 17 2004
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# Whom: NAKATA Maho <maho@FreeBSD.org>
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#
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# $FreeBSD$
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#
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PORTNAME= psi3
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PORTVERSION= 3.4.0
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PORTREVISION= 1
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CATEGORIES= science
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MASTER_SITES= SF/psicode/psi/${PORTVERSION} \
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http://www.psicode.org/doc/:doc
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DISTNAME= psi-${PORTVERSION}
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.if !defined(NOPORTDOCS)
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DISTFILES+= ${DISTNAME}${EXTRACT_SUFX} installation.pdf:doc userman.pdf:doc progman.pdf:doc
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.endif
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DIST_SUBDIR= psi3
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EXTRACT_ONLY= ${DISTNAME}${EXTRACT_SUFX}
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MAINTAINER= maho@FreeBSD.org
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COMMENT= An electronic structure programs for high-accuracy computations
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USE_BLAS?= reference
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.if exists(${LOCALBASE}/lib/libgoto2.so)
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USE_BLAS= gotoblas
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.elif exists(${LOCALBASE}/lib/libatlas_r.so)
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USE_BLAS= atlas
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.endif
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. if ${USE_BLAS} == reference
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LIB_DEPENDS+= blas.2:${PORTSDIR}/math/blas
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LIB_DEPENDS+= lapack:${PORTSDIR}/math/lapack
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BLAS= -lblas
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LAPACK= -llapack
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.elif ${USE_BLAS} == gotoblas
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LIB_DEPENDS+= goto2:${PORTSDIR}/math/gotoblas
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LIB_DEPENDS+= lapack:${PORTSDIR}/math/lapack
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BLAS= -lgoto2p
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LAPACK= -lgoto2p
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.elif ${USE_BLAS} == atlas
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LIB_DEPENDS+= atlas:${PORTSDIR}/math/atlas
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BLAS= -lptf77blas -lptcblas -latlas_r
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LAPACK= -lalapack_r
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.endif
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USE_BZIP2= yes
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GNU_CONFIGURE= yes
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USE_GMAKE= yes
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USE_FORTRAN= yes
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CONFIGURE_ARGS= --with-cc=${CC} \
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--with-cxx=${CXX} \
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--with-fc=${FC} \
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--with-lapack="${LAPACK}" \
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--with-blas="${BLAS}" \
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--datadir=${PREFIX}/share/psi3 \
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--docdir=${WRKSRC}/tmpdoc/ \
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--with-libdirs="-L${LOCALBASE}/lib" \
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--with-libs="-lcompat"
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.include <bsd.port.pre.mk>
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.if defined(WITH_OPTIMIZED_FLAGS)
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FFLAGS+= -O3 -ffast-math -finline-functions -fomit-frame-pointer -funroll-loops -fexpensive-optimizations -malign-double
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CFLAGS+= -O3 -ffast-math -finline-functions -fomit-frame-pointer -funroll-loops -fexpensive-optimizations -malign-double
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CXXFLAGS+= -O3 -ffast-math -finline-functions -fomit-frame-pointer -funroll-loops -fexpensive-optimizations -malign-double -Wno-multichar
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.if (${ARCH} == "i386")
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FFLAGS+= -mfancy-math-387
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CFLAGS+= -mfancy-math-387
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CXXFLAGS+= -mfancy-math-387
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.endif # i386
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.endif
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WRKSRC= ${WRKDIR}/${PORTNAME}
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MAN1= ccenergy.1 cceom.1 cints.1 clag.1 cscf.1 dboc.1 detcas.1 \
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detcasman.1 detci.1 geom.1 input.1 intder.1 mocube.1 mp2.1 mp2r12.1 \
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nonbonded.1 oeprop.1 optking.1 psi3.1 psiclean.1 stable.1 tocprint.1 \
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transqt.1
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pre-configure:
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@${ECHO} "You can optimize by setting WITH_OPTIMIZED_FLAGS=yes."
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@${REINPLACE_CMD} -e 's|%%PTHREAD_CFLAGS%%|${PTREAD_CFLAGS}|g ; \
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s|%%PTHREAD_LIBS%%|${PTHREAD_LIBS}|g' ${WRKSRC}/src/bin/cints/Makefile.in
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@${REINPLACE_CMD} -e 's|%%PTHREAD_CFLAGS%%|${PTREAD_CFLAGS}|g ; \
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s|%%PTHREAD_LIBS%%|${PTHREAD_LIBS}|g' ${WRKSRC}/src/bin/detci/Makefile.in
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MAKE_ENV+= SCRATCH=${WRKSRC}/tmp
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do-build:
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@(cd ${WRKSRC} ; ${SETENV} ${MAKE_ENV} ${GMAKE})
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do-install:
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@(cd ${WRKSRC} ; ${SETENV} ${MAKE_ENV} ${GMAKE} install)
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@${TAR} cf - -C ${WRKSRC}/tmpdoc/man . | ${TAR} xf - -C ${PREFIX}/man
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.if !defined(NOPORTDOCS)
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@${MKDIR} ${PREFIX}/share/doc/psi3
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@${TAR} cf - -C ${WRKSRC}/tmpdoc/html . | ${TAR} xf - -C ${PREFIX}/share/doc/psi3
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@${TAR} cf - -C ${WRKSRC}/tmpdoc/txt . | ${TAR} xf - -C ${PREFIX}/share/doc/psi3
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@${INSTALL_DATA} ${DISTDIR}/${DIST_SUBDIR}/installation.pdf ${DOCSDIR}
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@${INSTALL_DATA} ${DISTDIR}/${DIST_SUBDIR}/userman.pdf ${DOCSDIR}
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@${INSTALL_DATA} ${DISTDIR}/${DIST_SUBDIR}/progman.pdf ${DOCSDIR}
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.endif
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.if !defined(NOPORTEXAMPLES)
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@${MKDIR} ${PREFIX}/share/examples/psi3
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@${TAR} cf - -C ${WRKSRC}/tests . | ${TAR} xf - -C ${PREFIX}/share/examples/psi3
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.endif
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.include <bsd.port.post.mk>
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