Index: head/science/tinker/Makefile =================================================================== --- head/science/tinker/Makefile (revision 495889) +++ head/science/tinker/Makefile (revision 495890) @@ -1,85 +1,86 @@ # Created by: Glenn Johnson # $FreeBSD$ PORTNAME= tinker -DISTVERSION= 8.5.3 +DISTVERSION= 8.6.1 CATEGORIES= science MASTER_SITES= https://dasher.wustl.edu/tinker/downloads/ MAINTAINER= yuri@FreeBSD.org COMMENT= General purpose molecular modelling package LICENSE= TINKER LICENSE_NAME= TINKER license agreement LICENSE_FILE= ${WRKSRC}/doc/license.pdf LICENSE_PERMS= auto-accept # internal academic purposes only, no commercial use -OPTIONS_DEFINE= OPTIMIZED_FFLAGS DOCS EXAMPLES +LIB_DEPENDS= libfftw3.so:math/fftw3 -OPTIONS_DEFINE_amd64= SSE -OPTIONS_DEFINE_i386= SSE -OPTIONS_DEFAULT_amd64= SSE -OPTIONS_DEFAULT_i386= SSE +USES= fortran gmake -SSE_MAKE_ARGS= PORT_SIMD_FLAGS="-msse -msse2 -mfpmath=sse" - -OPTIMIZED_FFLAGS_DESC= compilation optimizations - WRKSRC= ${WRKDIR}/${PORTNAME} BUILD_WRKSRC= ${WRKSRC}/source INSTALL_WRKSRC= ${WRKSRC}/source -LIB_DEPENDS= libfftw3.so:math/fftw3 - -USES= fortran gmake MAKE_ENV= HAVE_G2C=yes MAKE_ARGS= RANLIB=ranlib BINDIR=${STAGEDIR}${PREFIX}/bin MAKEFILE= ${WRKSRC}/make/Makefile EXTRACT_AFTER_ARGS=--exclude fftw --exclude windows --exclude macosx SUB_FILES= pkg-message BINARY_ALIAS= gfortran=gfortran${GCC_DEFAULT} + +OPTIONS_DEFINE= OPTIMIZED_FFLAGS DOCS EXAMPLES + +OPTIONS_DEFINE_amd64= SSE +OPTIONS_DEFINE_i386= SSE +OPTIONS_DEFAULT_amd64= SSE +OPTIONS_DEFAULT_i386= SSE + +SSE_MAKE_ARGS= PORT_SIMD_FLAGS="-msse -msse2 -mfpmath=sse" + +OPTIMIZED_FFLAGS_DESC= compilation optimizations PORTDOCS= * PORTEXAMPLES= * .include .if ${PORT_OPTIONS:MOPTIMIZED_FFLAGS} FFLAGS+= -O3 -ffast-math -finline-functions -fomit-frame-pointer -funroll-loops -fexpensive-optimizations .if (${ARCH} == "i386") FFLAGS+= -mfancy-math-387 -malign-double .endif # i386 .endif post-extract: @${RM} ${BUILD_WRKSRC}/*.c @${RM} ${WRKSRC}/other/eopbend.orig post-patch: @${REINPLACE_CMD} -i '' 's|\.\./bin/|${STAGEDIR}${PREFIX}/bin/|' ${BUILD_WRKSRC}/../bench/bench*.run post-install: @${MKDIR} ${STAGEDIR}${DATADIR} @${MKDIR} ${STAGEDIR}${DATADIR}/params cd ${WRKSRC}/params && ${INSTALL_DATA} * ${STAGEDIR}${DATADIR}/params @${MKDIR} ${STAGEDIR}${DATADIR}/test cd ${WRKSRC}/test && ${INSTALL_DATA} * ${STAGEDIR}${DATADIR}/test post-install-DOCS-on: @${MKDIR} ${STAGEDIR}${DOCSDIR} cd ${WRKSRC}/doc && ${INSTALL_DATA} 0README *.pdf ${STAGEDIR}${DOCSDIR} post-install-EXAMPLES-on: @${MKDIR} ${STAGEDIR}${EXAMPLESDIR} cd ${WRKSRC}/example && ${INSTALL_DATA} \ 0README *.make *.dyn *.int *.frac *.key *.seq *.pdb *.xyz \ ${STAGEDIR}${EXAMPLESDIR} benchmarks: stage .for n in 1 2 3 4 5 6 7 8 9 @cd ${BUILD_WRKSRC}/../bench && ./bench${n}.run .endfor .include Index: head/science/tinker/distinfo =================================================================== --- head/science/tinker/distinfo (revision 495889) +++ head/science/tinker/distinfo (revision 495890) @@ -1,3 +1,3 @@ -TIMESTAMP = 1547612122 -SHA256 (tinker-8.5.3.tar.gz) = 96ede325ce32a1a330d1e9e62258b089a9a8563769b16eb42705e6415355ed86 -SIZE (tinker-8.5.3.tar.gz) = 41931411 +TIMESTAMP = 1552750221 +SHA256 (tinker-8.6.1.tar.gz) = 395556fd1a4c4907ab3f3207487db536693df883db71986a896ba1415f15fb6b +SIZE (tinker-8.6.1.tar.gz) = 41769000 Index: head/science/tinker/pkg-plist =================================================================== --- head/science/tinker/pkg-plist (revision 495889) +++ head/science/tinker/pkg-plist (revision 495890) @@ -1,188 +1,188 @@ bin/alchemy bin/analyze bin/anneal bin/archive bin/bar bin/correlate bin/crystal bin/diffuse bin/distgeom bin/document bin/dynamic bin/gda bin/intedit bin/intxyz bin/minimize bin/minirot bin/minrigid bin/mol2xyz bin/molxyz bin/monte bin/newton bin/newtrot bin/nucleic bin/optimize bin/optirot bin/optrigid bin/path bin/pdbxyz bin/polarize bin/poledit bin/potential bin/prmedit bin/protein bin/pss bin/pssrigid bin/pssrot bin/radial bin/saddle bin/scan bin/sniffer bin/spacefill bin/spectrum bin/superpose bin/testgrad bin/testhess bin/testpair bin/testpol bin/testrot bin/testvir bin/timer bin/timerot bin/torsfit bin/valence bin/vibbig bin/vibrate bin/vibrot bin/xtalfit bin/xtalmin bin/xyzedit bin/xyzint bin/xyzmol2 bin/xyzpdb %%DATADIR%%/params/0README %%DATADIR%%/params/amber94.prm %%DATADIR%%/params/amber96.prm %%DATADIR%%/params/amber98.prm %%DATADIR%%/params/amber99.prm %%DATADIR%%/params/amber99sb.prm %%DATADIR%%/params/amoeba04.prm %%DATADIR%%/params/amoeba09.prm %%DATADIR%%/params/amoebabio09.prm %%DATADIR%%/params/amoebabio18.prm %%DATADIR%%/params/amoebanuc17.prm %%DATADIR%%/params/amoebapro04.prm %%DATADIR%%/params/amoebapro13.prm %%DATADIR%%/params/charmm19.prm %%DATADIR%%/params/charmm22.prm %%DATADIR%%/params/charmm22cmap.prm %%DATADIR%%/params/dang.prm %%DATADIR%%/params/hippo18.prm %%DATADIR%%/params/hoch.prm %%DATADIR%%/params/iwater.prm %%DATADIR%%/params/mm2.prm %%DATADIR%%/params/mm3.prm %%DATADIR%%/params/mm3pro.prm %%DATADIR%%/params/mmff.prm %%DATADIR%%/params/oplsaa.prm %%DATADIR%%/params/oplsaal.prm %%DATADIR%%/params/oplsua.prm %%DATADIR%%/params/smoothaa.prm %%DATADIR%%/params/smoothua.prm %%DATADIR%%/params/tiny.prm %%DATADIR%%/params/water03.prm %%DATADIR%%/params/water14.prm %%DATADIR%%/test/0README %%DATADIR%%/test/anion.dat %%DATADIR%%/test/anion.dyn0 %%DATADIR%%/test/anion.key %%DATADIR%%/test/anion.log %%DATADIR%%/test/anion.run %%DATADIR%%/test/anion.xyz %%DATADIR%%/test/argon.1st %%DATADIR%%/test/argon.key %%DATADIR%%/test/argon.log %%DATADIR%%/test/argon.run %%DATADIR%%/test/cluster.dat %%DATADIR%%/test/cluster.key %%DATADIR%%/test/cluster.log %%DATADIR%%/test/cluster.run %%DATADIR%%/test/cluster.xyz %%DATADIR%%/test/crambin.key %%DATADIR%%/test/crambin.log %%DATADIR%%/test/crambin.pdb %%DATADIR%%/test/crambin.run %%DATADIR%%/test/cyclohex.boat %%DATADIR%%/test/cyclohex.chair %%DATADIR%%/test/cyclohex.key %%DATADIR%%/test/cyclohex.log %%DATADIR%%/test/cyclohex.run %%DATADIR%%/test/dhfr.dyn %%DATADIR%%/test/dhfr.key %%DATADIR%%/test/dhfr.log %%DATADIR%%/test/dhfr.run %%DATADIR%%/test/dhfr.xyz %%DATADIR%%/test/dialanine.key %%DATADIR%%/test/dialanine.log %%DATADIR%%/test/dialanine.run %%DATADIR%%/test/dialanine.xyz %%DATADIR%%/test/enkephalin.dat %%DATADIR%%/test/enkephalin.key %%DATADIR%%/test/enkephalin.log %%DATADIR%%/test/enkephalin.run %%DATADIR%%/test/ethanol.000 %%DATADIR%%/test/ethanol.020 %%DATADIR%%/test/ethanol.040 %%DATADIR%%/test/ethanol.060 %%DATADIR%%/test/ethanol.080 %%DATADIR%%/test/ethanol.100 %%DATADIR%%/test/ethanol.120 %%DATADIR%%/test/ethanol.140 %%DATADIR%%/test/ethanol.160 %%DATADIR%%/test/ethanol.180 %%DATADIR%%/test/ethanol.dat %%DATADIR%%/test/ethanol.key %%DATADIR%%/test/ethanol.log %%DATADIR%%/test/ethanol.run %%DATADIR%%/test/ethanol.xyz %%DATADIR%%/test/formamide.cell %%DATADIR%%/test/formamide.dat %%DATADIR%%/test/formamide.key %%DATADIR%%/test/formamide.log %%DATADIR%%/test/formamide.run %%DATADIR%%/test/gpcr.blk %%DATADIR%%/test/gpcr.key %%DATADIR%%/test/gpcr.log %%DATADIR%%/test/gpcr.run %%DATADIR%%/test/gpcr.xyz %%DATADIR%%/test/helix.1st %%DATADIR%%/test/helix.key %%DATADIR%%/test/helix.log %%DATADIR%%/test/helix.run %%DATADIR%%/test/ice.key %%DATADIR%%/test/ice.log %%DATADIR%%/test/ice.run %%DATADIR%%/test/ice.xyz %%DATADIR%%/test/ifabp.dat %%DATADIR%%/test/ifabp.key -%%DATADIR%%/test/ifabp.log %%DATADIR%%/test/ifabp.run %%DATADIR%%/test/ifabp.xyz +%%DATADIR%%/test/ifapb.log %%DATADIR%%/test/nitrogen.arc %%DATADIR%%/test/nitrogen.key %%DATADIR%%/test/nitrogen.log %%DATADIR%%/test/nitrogen.run %%DATADIR%%/test/nitrogen.xyz %%DATADIR%%/test/salt.cell %%DATADIR%%/test/salt.key %%DATADIR%%/test/salt.log %%DATADIR%%/test/salt.run %%DATADIR%%/test/tetraala.dat %%DATADIR%%/test/tetraala.key %%DATADIR%%/test/tetraala.log %%DATADIR%%/test/tetraala.run %%DATADIR%%/test/water.key %%DATADIR%%/test/water.log %%DATADIR%%/test/water.pot %%DATADIR%%/test/water.run %%DATADIR%%/test/water.xyz