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# New ports collection makefile for: psi3
# Date created: March 17 2004
# Whom: NAKATA Maho <maho@FreeBSD.org>
#
# $FreeBSD$
#
PORTNAME= psi3
PORTVERSION= 3.2.3
PORTREVISION= 3
CATEGORIES= science
MASTER_SITES= ${MASTER_SITE_SOURCEFORGE}
MASTER_SITE_SUBDIR= psicode
DISTNAME= psi-${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(${LOCALBASE}/lib/libatlas_r.so) && !defined(WITH_BLAS)
WITH_ATLAS= yes
.endif
.if defined(WITH_ATLAS)
LIB_DEPENDS+= atlas.2:${PORTSDIR}/math/atlas
BLAS= -lf77blas -latlas
LAPACK= -lalapack
.else
LIB_DEPENDS+= blas.2:${PORTSDIR}/math/blas
LIB_DEPENDS+= lapack.4:${PORTSDIR}/math/lapack
BLAS= -lblas
LAPACK= -llapack
.endif
USE_BZIP2= yes
GNU_CONFIGURE= yes
USE_GMAKE= yes
USE_AUTOTOOLS= autoconf:261
WANT_FORTRAN=yes #dummy but future use
BUILD_DEPENDS+= gfortran42:${PORTSDIR}/lang/gcc42
FC= gfortran42
F77= gfortran42
CONFIGURE_ARGS= --with-cc=${CC} \
--with-cxx=${CXX} \
--with-fc=${FC} \
--with-lapack="${LAPACK}" \
--with-blas="${BLAS}" \
--datadir=${PREFIX}/share/psi3 \
--with-libdirs="-L${LOCALBASE}/lib" \
--with-libs="-lcompat"
.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 mocube.1 mp2.1 mp2r12.1 \
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|%%TMPDOC%%|${WRKSRC}/tmpdoc|g ; \
s|%%PTHREAD_LIBS%%|${PTHREAD_LIBS}|g ; \
s|%%FFLAGS%%|${FFLAGS}|g ; \
s|%%CFLAGS%%|${CFLAGS}|g ; \
s|%%CXXFLAGS%%|${CXXFLAGS}|g ;' ${WRKSRC}/configure.in
@${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} ${GMAKE} install)
.if !defined(NOPORTDOCS)
@${MKDIR} ${PREFIX}/share/doc/psi3
@${TAR} cf - -C ${WRKSRC}/tmpdoc/man . | ${TAR} xf - -C ${PREFIX}/man
@${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 ${DOCSDIR}
.endif
@${MKDIR} ${PREFIX}/share/examples/psi3
@${TAR} cf - -C ${WRKSRC}/tests . | ${TAR} xf - -C ${PREFIX}/share/examples/psi3
.include <bsd.port.post.mk>
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