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# Created by: NAKATA Maho <maho@FreeBSD.org>
# $FreeBSD$
PORTNAME= psi3
PORTVERSION= 3.4.0
PORTREVISION= 4
CATEGORIES= science
MASTER_SITES= SF/psicode/psi/${PORTVERSION} \
http://www.psicode.org/doc/:doc \
${MASTER_SITE_LOCAL:S|%SUBDIR%|maho/psi3|}:doc
DISTNAME= psi-${PORTVERSION}
.if !defined(NOPORTDOCS)
DISTFILES+= ${DISTNAME}${EXTRACT_SUFX} installation.pdf:doc userman.pdf:doc progman.pdf:doc
.endif
DIST_SUBDIR= psi3
EXTRACT_ONLY= ${DISTNAME}${EXTRACT_SUFX}
MAINTAINER= maho@FreeBSD.org
COMMENT= An electronic structure programs for high-accuracy computations
.if exists(${LOCALBASE}/lib/libgoto2.so)
WITH_BLAS?= gotoblas
.elif exists(${LOCALBASE}/lib/libatlas.so)
WITH_BLAS?= atlas
.else
WITH_BLAS?= reference
.endif
. if ${WITH_BLAS} == reference
LIB_DEPENDS+= blas.2:${PORTSDIR}/math/blas
LIB_DEPENDS+= lapack:${PORTSDIR}/math/lapack
BLAS= -lblas
LAPACK= -llapack
.elif ${WITH_BLAS} == gotoblas
LIB_DEPENDS+= goto2:${PORTSDIR}/math/gotoblas
LIB_DEPENDS+= lapack:${PORTSDIR}/math/lapack
BLAS= -lgoto2p
LAPACK= -lgoto2p
.elif ${WITH_BLAS} == atlas
LIB_DEPENDS+= atlas:${PORTSDIR}/math/atlas
BLAS= -lptf77blas
LAPACK= -lalapack -lptcblas
.endif
USE_BZIP2= yes
GNU_CONFIGURE= yes
USES= fortran gmake
CONFIGURE_ARGS= --with-cc=${CC} \
--with-cxx=${CXX} \
--with-fc=${FC} \
--with-opt="${CFLAGS}" \
--with-lapack="${LAPACK}" \
--with-blas="${BLAS}" \
--datadir=${PREFIX}/share/psi3 \
--docdir=${WRKSRC}/tmpdoc/ \
--with-libdirs="-L${LOCALBASE}/lib" \
--with-libs="-lcompat"
CFLAGS+= -Wno-error=return-type
NO_STAGE= yes
.include <bsd.port.pre.mk>
.if defined(WITH_OPTIMIZED_FLAGS)
FFLAGS+= -O3 -ffast-math -finline-functions -fomit-frame-pointer -funroll-loops -fexpensive-optimizations -malign-double
CFLAGS+= -O3 -ffast-math -finline-functions -fomit-frame-pointer -funroll-loops -fexpensive-optimizations -malign-double
CXXFLAGS+= -O3 -ffast-math -finline-functions -fomit-frame-pointer -funroll-loops -fexpensive-optimizations -malign-double -Wno-multichar
.if (${ARCH} == "i386")
FFLAGS+= -mfancy-math-387
CFLAGS+= -mfancy-math-387
CXXFLAGS+= -mfancy-math-387
.endif # i386
.endif
WRKSRC= ${WRKDIR}/${PORTNAME}
MAN1= ccenergy.1 cceom.1 cints.1 clag.1 cscf.1 dboc.1 detcas.1 \
detcasman.1 detci.1 geom.1 input.1 intder.1 mocube.1 mp2.1 mp2r12.1 \
nonbonded.1 oeprop.1 optking.1 psi3.1 psiclean.1 stable.1 tocprint.1 \
transqt.1
pre-configure:
@${ECHO} "You can optimize by setting WITH_OPTIMIZED_FLAGS=yes."
@${REINPLACE_CMD} -e 's|%%PTHREAD_CFLAGS%%|${PTREAD_CFLAGS}|g ; \
s|%%PTHREAD_LIBS%%|${PTHREAD_LIBS}|g' ${WRKSRC}/src/bin/cints/Makefile.in
@${REINPLACE_CMD} -e 's|%%PTHREAD_CFLAGS%%|${PTREAD_CFLAGS}|g ; \
s|%%PTHREAD_LIBS%%|${PTHREAD_LIBS}|g' ${WRKSRC}/src/bin/detci/Makefile.in
MAKE_ENV+= SCRATCH=${WRKSRC}/tmp
do-build:
@(cd ${WRKSRC} ; ${SETENV} ${MAKE_ENV} ${GMAKE})
do-install:
@(cd ${WRKSRC} ; ${SETENV} ${MAKE_ENV} ${GMAKE} install)
@${TAR} cf - -C ${WRKSRC}/tmpdoc/man . | ${TAR} xf - -C ${PREFIX}/man
.if !defined(NOPORTDOCS)
@${MKDIR} ${PREFIX}/share/doc/psi3
@${TAR} cf - -C ${WRKSRC}/tmpdoc/html . | ${TAR} xf - -C ${PREFIX}/share/doc/psi3
@${TAR} cf - -C ${WRKSRC}/tmpdoc/txt . | ${TAR} xf - -C ${PREFIX}/share/doc/psi3
@${INSTALL_DATA} ${DISTDIR}/${DIST_SUBDIR}/installation.pdf ${DOCSDIR}
@${INSTALL_DATA} ${DISTDIR}/${DIST_SUBDIR}/userman.pdf ${DOCSDIR}
@${INSTALL_DATA} ${DISTDIR}/${DIST_SUBDIR}/progman.pdf ${DOCSDIR}
.endif
.if !defined(NOPORTEXAMPLES)
@${MKDIR} ${PREFIX}/share/examples/psi3
@${TAR} cf - -C ${WRKSRC}/tests . | ${TAR} xf - -C ${PREFIX}/share/examples/psi3
.endif
.include <bsd.port.post.mk>
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