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PORTNAME= gamess
DISTVERSION= 20181013
PORTREVISION= 7
CATEGORIES= science
PKGNAMESUFFIX= -us # "US" fork
DISTNAME= gamess-current
MAINTAINER= yuri@FreeBSD.org
COMMENT= General Atomic and Molecular Electronic Structure System (US)
LICENSE= GAMESS_LICENSE
LICENSE_NAME= GAMESS User License Agreement
LICENSE_FILE= ${FILESDIR}/license.txt
LICENSE_PERMS= # none
ONLY_FOR_ARCHS= amd64 i386
ONLY_FOR_ARCHS_REASON= only implemented for 64 and 32 bit Intel architectures
BROKEN_i386= Integer too big for its kind at (1) (in file quanpo.f:16518:34)
USES= fortran gmake
WRKSRC= ${WRKDIR}/gamess
BINARY_ALIAS= gcc=${CC} gfortran=gfortran${GCC_DEFAULT}
GAMES_VERNO= 00
GAMES_ENV= GMS_PATH=${WRKSRC} GMS_BUILD_DIR=${WRKSRC} GMS_TARGET=${ARCH:S/amd64/linux64/:S/i386/linux32/} \
GMS_FORTRAN=gfortran GMS_GFORTRAN_VERNO=7.3 \
GMS_VERSION=${GAMES_VERNO} GMS_BUILD_PATH=${WRKSRC} \
GMS_OPENMP=false GMS_BG_MODEL="" GMS_SUN_OS_VERNO="" GMS_MAC_OSX_VERNO="" \
GMS_IFORT_VERNO="" GMS_SUN_FORT_VERNO="" GMS_L64_OPT="" GMS_MATHLIB="${GMS_MATHLIB}" GMS_MATHLIB_PATH=${LOCALBASE}/lib \
GMS_MKL_VERNO="" GMS_DDI_COMM="sockets" GMS_MPI_LIB="" GMS_MPI_PATH="" GMS_MVAPICH2_VERNO="" \
GMS_OFED_PATH="" GMS_ARMCI_PATH="" GMS_MSUCC="" GMS_LIBCCHEM="" GMS_PHI="" GMS_SHMTYPE="posix"
PLIST_SUB+= GAMES_VERNO=${GAMES_VERNO}
SUB_LIST+= GAMES_VERNO=${GAMES_VERNO}
SUB_FILES= pkg-message
OPTIONS_RADIO= MATHLIB
OPTIONS_RADIO_MATHLIB= ATLAS OPENBLAS
OPTIONS_DEFAULT= OPENBLAS
MATHLIB_DESC= Math library
ATLAS_VARS= GMS_MATHLIB=atlas
ATLAS_LIB_DEPENDS= libatlas.so:math/atlas
OPENBLAS_VARS= GMS_MATHLIB=openblas
OPENBLAS_LIB_DEPENDS= libopenblas.so:math/openblas
.include <bsd.port.pre.mk>
# Check for gamess sources and prompt how to download them
.if !exists(${DISTDIR}/${DISTNAME}${EXTRACT_SUFX})
IGNORE= license restrictions require registration and manual fetching of the distribution\
source. Please visit https://www.msg.chem.iastate.edu/gamess/License_Agreement.html\
with a browser. You will be required to agree to the license terms, enter your e-mail\
address, check any box under "Source Code Distributions", and submit your download request.\
Once you download the file ${DISTFILES}, please put it into ${DISTDIR}/${DISTFILES} and\
run 'make' again
.endif
do-configure:
@cd ${WRKSRC} && \
${SETENV} ${MAKE_ENV} ${GAMES_ENV} ./config
do-build:
@cd ${WRKSRC}/ddi && ${SETENV} ${MAKE_ENV} ./compddi && ${MV} ddikick.x ..
@cd ${WRKSRC} && ${SETENV} ${MAKE_ENV} ./compall
@cd ${WRKSRC} && ${SETENV} ${MAKE_ENV} ./lked gamess ${GAMES_VERNO}
do-install:
${INSTALL_SCRIPT} ${WRKSRC}/rungms ${STAGEDIR}${PREFIX}/bin
@${REINPLACE_CMD} -i '' 's|^set GMSPATH=.*|set GMSPATH=${DATADIR}|' ${STAGEDIR}${PREFIX}/bin/rungms
@${MKDIR} ${STAGEDIR}${DATADIR}
${INSTALL_PROGRAM} ${WRKSRC}/gamess.${GAMES_VERNO}.x ${STAGEDIR}${DATADIR}
${INSTALL_PROGRAM} ${WRKSRC}/ddikick.x ${STAGEDIR}${DATADIR}
${INSTALL_SCRIPT} ${WRKSRC}/gms-files.csh ${STAGEDIR}${DATADIR}
@${MKDIR} ${STAGEDIR}${DATADIR}/tools
${INSTALL_SCRIPT} ${WRKSRC}/tools/remd.csh ${STAGEDIR}${DATADIR}/tools/remd.csh
cd ${WRKSRC} && ${COPYTREE_SHARE} auxdata ${STAGEDIR}${DATADIR}/
do-test:
@${REINPLACE_CMD} -i '' 's|^set GMSPATH=.*|set GMSPATH=${WRKSRC}|' ${WRKSRC}/rungms
@cd ${WRKSRC} && \
${MKDIR} ../gamess-devv && \
${SETENV} ${MAKE_ENV} ./runall ${GAMES_VERNO} && \
${SETENV} ${MAKE_ENV} tests/standard/checktst
.include <bsd.port.post.mk>
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