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freebsd-ports/science/gamess/Makefile
Maho Nakata eb150f33f7 GAMESS is freely available ab-initio molecular orbital 
calculation program calculates energy, molecular structure,
vibrational frequencies from the basic principle of quantum mechanics.

A site license for GAMESS is available at no cost to both academic
and industrial users. Please refer
http://wwwmsg.fi.ameslab.gov/GAMESS/dist.menu.html
for details.

We also included simple launcher called `gamess'
for your convenience. You don't set any environment variable
to run gamess. Just type
% gamess <somefile.inp>
is enough.

WWW: http://wwwmsg.fi.ameslab.gov/GAMESS/

I also recived an e-mail from Mike Schmidt <mike@si.fi.ameslab.gov>
as my inquery.

> I'm maintaining gamess port for FreeBSD only for myself,
> but I'd like to maintain this program at ports tree so that
> everyone can install gamess for FreeBSD very easily like following:
> obtain gamess-current.tar.gz then, put it to some directory, then:
>
> % mkdir /usr/ports/distfiles/gamess.20060907.4
> % cp gamess-current.tar.gz /usr/ports/distfiles/gamess.20060907.4/
> % cd /usr/ports/science/gamess
> % make
> % sudo make install
> ...
> will finish the compilation and installation.
>
> So I'd like to ask you about it.
>
> Can I put port such a skeleton, which is merely an installation
> instruction for FreeBSD ports tree like MPQC?
> http://www.freebsd.org/cgi/cvsweb.cgi/ports/science/mpqc/
> Everyone can access this instruction publically.
> Of course, I don't expose gamess archive for public, and if gamess =20
> archive
> is not found, make stops like:
>
>> % make
>> =3D=3D=3D>  gamess-20060907.4 You must manually get the source =20
>> distribution from master site. http://www.msg.ameslab.gov/GAMESS/=20
>> dist.menu.html. Please selsect "Source code distribution", and =20
>> check on "running on Intel compatible PC running Linux". You must =20
>> have license, but freely obtainable..
>> *** Error code 1
>

Mike Schmidt <mike@si.fi.ameslab.gov> replied as:
> I do not really object to your idea about "make" for BSD, since
> you don't include source code with it.  but don't really understand
> why it would be necessary.
:)
2007-03-13 00:39:58 +00:00

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Makefile
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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}.4
CATEGORIES= science
MASTER_SITES= #http://www.msg.ameslab.gov/GAMESS/GAMESS.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= ${WRKDIR}/gamess
SNAPDATE= 20060907
WANT_FORTRAN= yes
BUILD_DEPENDS+= gfortran42:${PORTSDIR}/lang/gcc42
FC= gfortran42
F77= gfortran42
RESTRICTED= NOT DISTRIBUTED FREELY. BUT YOU CAN OBTAIN SOURCE CODE FREELY.
NO_CDROM= ${RESTRICTED}
.if !exists(${DISTDIR}/${DISTFILES})
IGNORE=You must manually get the source distribution from master site. http://www.msg.ameslab.gov/GAMESS/dist.menu.html. Please selsect "Source code distribution", and check on "running on Intel compatible PC running Linux". You must have license, and freely obtainable.
.endif
.include <bsd.port.pre.mk>
.if exists(${LOCALBASE}/lib/libatlas_r.so) && !defined(WITH_BLAS)
WITH_ATLAS= yes
.endif
.if defined(WITH_ATLAS)
LIB_DEPENDS+= atlas.2:${PORTSDIR}/math/atlas
BLAS= -lf77blas -latlas
.else
LIB_DEPENDS+= blas.2:${PORTSDIR}/math/blas
BLAS= -lblas
.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:
.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%%+${FC}+g ; \
s+%%PREFIX%%+${PREFIX}+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%%+${FC}+g ; \
s+%%PREFIX%%+${PREFIX}+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/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/
.include <bsd.port.post.mk>
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