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# Created by: NAKATA Maho <maho@FreeBSD.org>
# $FreeBSD$
PORTNAME= gamess
PORTVERSION= ${SNAPDATE}
PORTREVISION= 1
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= Freely obtainable ab-initio molecular orbital calculation program
USES= fortran gmake
WRKSRC= ${WRKDIR}/gamess
SNAPDATE= 20130501.1
RESTRICTED= No Redistribution
.if !exists(${DISTDIR}/${DISTFILES})
IGNORE=you must manually get the source distribution from master site. http://www.msg.ameslab.gov/GAMESS/download.html. Please select "Source code distribution", and check on "running on Intel compatible PC running Linux". You must have license, and freely obtainable
.endif
MANUAL_PACKAGE_BUILD=You must manually get the source distribution from master site. http://www.msg.ameslab.gov/GAMESS/download.html. Please select "Source code distribution", and check on "running on Intel compatible PC running Linux". You must have license, and freely obtainable.
NO_STAGE= yes
.include <bsd.port.pre.mk>
.if exists(${LOCALBASE}/lib/libgoto2.so)
WITH_BLAS?= gotoblas
.elif exists(${LOCALBASE}/lib/libatlas.so)
WITH_BLAS?= atlas
.else
WITH_BLAS?= reference
.endif
. if ${WITH_BLAS} == reference
LIB_DEPENDS+= libblas.so:${PORTSDIR}/math/blas
LIB_DEPENDS+= liblapack.so:${PORTSDIR}/math/lapack
BLAS= -lblas
LAPACK= -llapack
.elif ${WITH_BLAS} == gotoblas
LIB_DEPENDS+= libgoto2.so:${PORTSDIR}/math/gotoblas
BLAS= -lgoto2p
LAPACK= -lgoto2p
.elif ${WITH_BLAS} == atlas
LIB_DEPENDS+= libatlas.so:${PORTSDIR}/math/atlas
BLAS= -lptf77blas
LAPACK= -lalapack -lptcblas
.endif
.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:
${CP} ${FILESDIR}/install.info ${WRKSRC}
${CP} ${FILESDIR}/Makefile.top ${WRKSRC}/Makefile
@${REINPLACE_CMD} -e 's+%%PREFIX%%+${PREFIX}+g' ${WRKSRC}/gms-files.csh
.if ${ARCH} == "amd64"
@${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd64+g' ${WRKSRC}/comp
@${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd64+g' ${WRKSRC}/compall
@${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd64+g' ${WRKSRC}/ddi/compddi
@${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd64+g' ${WRKSRC}/lked
@${REINPLACE_CMD} -e 's+%%GMS_TARGET%%+freebsd64+g' ${WRKSRC}/install.info
.elif ${ARCH} == "i386"
@${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd32+g' ${WRKSRC}/comp
@${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd32+g' ${WRKSRC}/compall
@${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd32+g' ${WRKSRC}/ddi/compddi
@${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd32+g' ${WRKSRC}/lked
@${REINPLACE_CMD} -e 's+%%GMS_TARGET%%+freebsd32+g' ${WRKSRC}/install.info
.endif
@${REINPLACE_CMD} -e 's+%%GMS_PATH%%+${WRKSRC}+g ; \
s+%%GMS_BUILD_DIR%%+${WRKSRC}+g ; \
s+%%GMS_FORTRAN%%+${FORTRAN}+g ; \
s+%%FC%%+${FC}+g ; \
s+%%GMS_GFORTRAN_VERNO%%+${GCC_DEFAULT_VERSION}+g ; \
s+%%GMS_DDI_COMM%%+sockets+g ; \
s+%%GMS_MATHLIB%%+none+g ; \
s+%%GMS_MATHLIB_PATH%%+${LOCALBASE}/lib+g' ${WRKSRC}/install.info
${REINPLACE_CMD} -e 's+%%FC%%+${FC}+g ; \
s+%%LDFLAGS%%+${LDFLAGS}+g ; \
s+%%LOCALBASE%%+${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' \
${WRKSRC}/comp
${REINPLACE_CMD} -e 's+%%CC%%+${CC}+g' \
${WRKSRC}/compall
${REINPLACE_CMD} -e 's+%%PREFIX%%+${PREFIX}+g' \
${WRKSRC}/rungms
${REINPLACE_CMD} -e 's+%%FC%%+${FC}+g ; \
s+%%GMS_FORTRAN%%+${FORTRAN}+g ; \
s+%%PTHREAD_CFLAGS%%+${PTHREAD_CFLAGS}+g ; \
s+%%PTHREAD_LIBS%%+${PTHREAD_LIBS}+g ; \
s+%%UNDERSCORES%%+${UNDERSCORES}+g ; \
s+%%CC%%+${CC}+g' \
${WRKSRC}/ddi/compddi
${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}; ${MAKE_CMD})
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_SCRIPT} ${WRKDIR}/gamess/gms-files.csh ${PREFIX}/bin/gms
${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/standard/*.inp ${PREFIX}/share/examples/gamess/
${MKDIR} ${PREFIX}/share/gamess/auxdata
${MKDIR} ${PREFIX}/share/gamess/auxdata/BASES
${MKDIR} ${PREFIX}/share/gamess/auxdata/EFP
${MKDIR} ${PREFIX}/share/gamess/auxdata/MCP
${MKDIR} ${PREFIX}/share/gamess/auxdata/QUANPOL
${INSTALL_DATA} ${WRKDIR}/gamess/auxdata/ericfmt.dat ${PREFIX}/share/gamess/auxdata/
${INSTALL_DATA} ${WRKDIR}/gamess/auxdata/BASES/* ${PREFIX}/share/gamess/auxdata/BASES
${INSTALL_DATA} ${WRKDIR}/gamess/auxdata/EFP/* ${PREFIX}/share/gamess/auxdata/EFP
${INSTALL_DATA} ${WRKDIR}/gamess/auxdata/MCP/* ${PREFIX}/share/gamess/auxdata/MCP
${INSTALL_DATA} ${WRKDIR}/gamess/auxdata/QUANPOL/* ${PREFIX}/share/gamess/auxdata/QUANPOL
${INSTALL_DATA} ${WRKDIR}/gamess/ddi/readme.ddi ${PREFIX}/share/doc/gamess/
.include <bsd.port.post.mk>
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