Index: head/science/gamess-us/Makefile =================================================================== --- head/science/gamess-us/Makefile (revision 482104) +++ head/science/gamess-us/Makefile (revision 482105) @@ -1,79 +1,91 @@ # $FreeBSD$ PORTNAME= gamess DISTVERSION= 20181013 +PORTREVISION= 1 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${GCC_DEFAULT} GAMES_VERNO= 01 GAMES_ENV= GMS_PATH=${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_PATH="" \ + 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 # 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 01 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} ${MAKE_ENV} tests/standard/checktst .include Index: head/science/gamess-us/files/patch-lked =================================================================== --- head/science/gamess-us/files/patch-lked (revision 482104) +++ head/science/gamess-us/files/patch-lked (revision 482105) @@ -1,11 +1,45 @@ ---- lked.orig 2018-10-13 06:11:50 UTC +--- lked.orig 2018-10-01 03:45:26 UTC +++ lked +@@ -672,12 +672,12 @@ if ($TARGET == linux64) then + # ln -s liblapack_atlas.so.3.0 liblapack.so + # ln -s liblapack.so.3.0 liblapack.so + # It is strange the RPM's don't do these soft links for us. +- if (-e $GMS_MATHLIB_PATH/libf77blas.a) then +- set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a" +- set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a" +- else ++ #if (-e $GMS_MATHLIB_PATH/libf77blas.a) then ++ # set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a" ++ # set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a" ++ #else + set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas" +- endif ++ #endif + if ($CCHEM == true) then + set MATHLIBS="-L$GMS_MATHLIB_PATH -Wl,--start-group -lf77blas -latlas -lcblas -llapack -Wl,--end-group" + endif +@@ -697,11 +697,11 @@ if ($TARGET == linux64) then + breaksw + + case openblas: +- if (-e $GMS_MATHLIB_PATH/libopenblas.a) then +- set MATHLIBS="$GMS_MATHLIB_PATH/libopenblas.a" +- else ++ #if (-e $GMS_MATHLIB_PATH/libopenblas.a) then ++ # set MATHLIBS="$GMS_MATHLIB_PATH/libopenblas.a" ++ #else + set MATHLIBS="-L$GMS_MATHLIB_PATH -lopenblas" +- endif ++ #endif + set BLAS=' ' + breaksw + @@ -1556,7 +1556,7 @@ if (($TARGET == win32) || ($TARGET == wi endif chdir $GMS_BUILD_DIR/object # -$LDR $EXTRA_LINK_FLAGS:q -o $GMS_BUILD_DIR/$EXE.$VERNO.x $LDOPTS \ +$LDR $EXTRA_LINK_FLAGS:q $LDFLAGS -o $GMS_BUILD_DIR/$EXE.$VERNO.x $LDOPTS \ -I$GMS_BUILD_DIR/object \ gamess.o unport.o $BLAS $LAPACK $VECTOR $QUICHE \ $STANDARD_GAMESS_OBJ1 \