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# New ports collection makefile for: gamess
# Date created: 2007-3-13
# Whom: NAKATA Maho <maho@FreeBSD.org>
#
# $FreeBSD$
#
PORTNAME= gamess
PORTVERSION= ${SNAPDATE}
CATEGORIES= science
MASTER_SITES= #http://www.msg.ameslab.gov/GAMESS/License_Agreement.html
DISTNAME= gamess-current
DIST_SUBDIR= ${PORTNAME}/${PORTVERSION}
MAINTAINER= maho@FreeBSD.org
COMMENT= A freely obtainable ab-initio molecular orbital calculation program
USE_GMAKE= yes
WRKSRC= ${WRKDIR}/gamess
SNAPDATE= 20090112.1
USE_FORTRAN= yes
RESTRICTED= NOT DISTRIBUTED FREELY. BUT YOU CAN OBTAIN SOURCE CODE FREELY.
NO_CDROM= ${RESTRICTED}
.if !exists(${DISTDIR}/${DISTFILES})
IGNORE=You must manually get the source distribution from master site. http://www.msg.ameslab.gov/GAMESS/download.html. Please selsect "Source code distribution", and check on "running on Intel compatible PC running Linux". You must have license, and freely obtainable.
.endif
MANUAL_PACKAGE_BUILD=You must manually get the source distribution from master site. http://www.msg.ameslab.gov/GAMESS/download.html. Please selsect "Source code distribution", and check on "running on Intel compatible PC running Linux". You must have license, and freely obtainable.
.include <bsd.port.pre.mk>
USE_BLAS?= reference
.if exists(${LOCALBASE}/lib/libgoto.so)
USE_BLAS= gotoblas
.elif exists(${LOCALBASE}/lib/libatlas_r.so)
USE_BLAS= atlas
.endif
. if ${USE_BLAS} == reference
LIB_DEPENDS+= blas.2:${PORTSDIR}/math/blas
LIB_DEPENDS+= lapack.4:${PORTSDIR}/math/lapack
BLAS= -lblas
LAPACK= -llapack
.elif ${USE_BLAS} == gotoblas
LIB_DEPENDS+= goto:${PORTSDIR}/math/gotoblas
LIB_DEPENDS+= lapack.4:${PORTSDIR}/math/lapack
BLAS= -lgotop
LAPACK= -lgotop -llapack
.elif ${USE_BLAS} == atlas
LIB_DEPENDS+= atlas:${PORTSDIR}/math/atlas
BLAS= -lptf77blas -lptcblas -latlas_r
LAPACK= -lalapack_r
.endif
MAKE_ENV+= LANG="C"
.if defined(WITH_OPTIMIZED_FLAGS)
.if ${ARCH} == "amd64"
CFLAGS+= -pipe -O3 -ffast-math -funroll-all-loops -fpeel-loops -ftracer -funswitch-loops -funit-at-a-time
FFLAGS+= -pipe -O3 -ffast-math -funroll-all-loops -fpeel-loops -ftracer -funswitch-loops -funit-at-a-time
.elif ${ARCH} == "i386"
CFLAGS+= -pipe -O3 -ffast-math -finline-functions -fomit-frame-pointer -funroll-loops -fexpensive-optimizations -malign-double -mcpu=i686 -march=i686 -mfancy-math-387
FFLAGS+= -pipe -O3 -ffast-math -finline-functions -fomit-frame-pointer -funroll-loops -fexpensive-optimizations -malign-double -mcpu=i686 -march=i686 -mfancy-math-387
.endif
.endif
#WITH_IFC= yes #currently building with ifc is broken
.if defined(WITH_IFC)
FC= ${LOCALBASE}/intel_fc_80/bin/ifort
F77= ${LOCALBASE}/intel_fc_80/bin/ifort
CC= ${LOCALBASE}/intel_cc_80/bin/icc
FFLAGS= -axP -xW -ipo -O3 -Vaxlib
CFLAGS= -axP -xW -ipo -O3 -Vaxlib
LIBSVM= -lsvml
LIBG2C= -lg2c
.else
LIBG2C=
LIBSVM=
.endif
.if defined(WITH_IFC)
FORTRAN= ifort
.else
FORTRAN= gfortran
.endif
pre-build:
.if ${ARCH} == "amd64"
@${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd-amd64+g' ${WRKSRC}/comp
@${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd-amd64+g' ${WRKSRC}/compall
@${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd-amd64+g' ${WRKSRC}/ddi/compddi
@${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd-amd64+g' ${WRKSRC}/lked
.elif ${ARCH} == "i386"
@${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd-i386+g' ${WRKSRC}/comp
@${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd-i386+g' ${WRKSRC}/compall
@${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd-i386+g' ${WRKSRC}/ddi/compddi
@${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd-i386+g' ${WRKSRC}/lked
.endif
@${REINPLACE_CMD} -e 's+%%FC%%+${FC}+g ; \
s+%%LOCALBASE%%+${LOCALBASE}+g ; \
s+%%LIBSVM%%+${LIBSVM}+g ; \
s+%%LIBG2C%%+${LIBG2C}+g ; \
s+%%BLAS%%+${BLAS}+g ; \
s+%%PTHREAD_LIBS%%+${PTHREAD_LIBS}+g' \
${WRKSRC}/lked
@${REINPLACE_CMD} -e 's+%%FC%%+${FC}+g ; \
s+%%FFLAGS%%+${FFLAGS}+g ; \
s+%%FORTRAN%%+${FORTRAN}+g' \
${WRKSRC}/comp
@${REINPLACE_CMD} -e 's+%%CC%%+${CC}+g' \
${WRKSRC}/compall
@${REINPLACE_CMD} -e 's+%%PREFIX%%+${PREFIX}+g' \
${WRKSRC}/rungms
@${REINPLACE_CMD} -e 's+%%PTHREAD_CFLAGS%%+${PTHREAD_CFLAGS}+g ; \
s+%%PTHREAD_LIBS%%+${PTHREAD_LIBS}+g ; \
s+%%UNDERSCORES%%+${UNDERSCORES}+g ; \
s+%%FORTRAN%%+${FORTRAN}+g ; \
s+%%CC%%+${CC}+g' \
${WRKSRC}/ddi/compddi
${CP} ${FILESDIR}/Makefile.top ${WRKSRC}/Makefile
${CP} ${FILESDIR}/Makefile.tools ${WRKSRC}/tools/Makefile
@${REINPLACE_CMD} -e 's+%%FC%%+${FC}+g ; \
s+%%FFLAGS%%+${FFLAGS}+g' \
${WRKSRC}/tools/Makefile
do-build:
(cd ${WRKSRC}; ${GMAKE})
do-install:
${MKDIR} ${PREFIX}/bin/gms
${MKDIR} ${PREFIX}/share/gamess
${MKDIR} ${PREFIX}/share/gamess/mcpdata
${MKDIR} ${PREFIX}/share/doc/gamess
${MKDIR} ${PREFIX}/share/examples/gamess
${INSTALL_SCRIPT} ${WRKDIR}/gamess/rungms ${PREFIX}/bin/gamess
${CHMOD} 555 ${PREFIX}/bin/gamess
${INSTALL_PROGRAM} ${WRKDIR}/gamess/gamess.00.x ${PREFIX}/bin/gms
${INSTALL_PROGRAM} ${WRKDIR}/gamess/ddi/ddikick.x ${PREFIX}/bin/gms
${INSTALL_DATA} ${WRKDIR}/gamess/*.DOC ${PREFIX}/share/doc/gamess/
${INSTALL_DATA} ${WRKDIR}/gamess/tests/*.inp ${PREFIX}/share/examples/gamess/
${INSTALL_DATA} ${WRKDIR}/gamess/ericfmt.dat ${PREFIX}/share/gamess/
${INSTALL_DATA} ${WRKDIR}/gamess/mcpdata/* ${PREFIX}/share/gamess/mcpdata/
${INSTALL_DATA} ${WRKDIR}/gamess/ddi/readme.ddi ${PREFIX}/share/doc/gamess/
.include <bsd.port.post.mk>
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