Date: Tue, 31 Aug 2004 16:40:33 -0500 (CDT) From: Stephen Montgomery-Smith <stephen@cauchy.math.missouri.edu> To: FreeBSD-gnats-submit@FreeBSD.org Subject: ports/71211: New port science/gromacs Message-ID: <200408312140.i7VLeXGn037700@cauchy.math.missouri.edu> Resent-Message-ID: <200408312150.i7VLoQ1W020652@freefall.freebsd.org>
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>Number: 71211 >Category: ports >Synopsis: New port science/gromacs >Confidential: no >Severity: non-critical >Priority: low >Responsible: freebsd-ports-bugs >State: open >Quarter: >Keywords: >Date-Required: >Class: change-request >Submitter-Id: current-users >Arrival-Date: Tue Aug 31 21:50:26 GMT 2004 >Closed-Date: >Last-Modified: >Originator: Stephen Montgomery-Smith >Release: FreeBSD 4.10-STABLE i386 >Organization: >Environment: System: FreeBSD cauchy 4.10-STABLE FreeBSD 4.10-STABLE #0: Thu Aug 26 21:23:59 CDT 2004 stephen@cauchy:/usr/src-copy/sys/compile/gx270 i386 >Description: New port science/gromacs >How-To-Repeat: >Fix: # This is a shell archive. Save it in a file, remove anything before # this line, and then unpack it by entering "sh file". Note, it may # create directories; files and directories will be owned by you and # have default permissions. # # This archive contains: # # gromacs # gromacs/Makefile # gromacs/distinfo # gromacs/pkg-descr # gromacs/pkg-plist # echo c - gromacs mkdir -p gromacs > /dev/null 2>&1 echo x - gromacs/Makefile sed 's/^X//' >gromacs/Makefile << 'END-of-gromacs/Makefile' X# New ports collection makefile for: gromacs X# Date created: August 28 2004 X# Whom: Stephen Montgomery-Smith <stephen@math.missouri.edu> X# X# $FreeBSD: $ X# X XPORTNAME= gromacs XPORTVERSION= 3.2.1 XCATEGORIES= science XMASTER_SITES= ftp://ftp.gromacs.org/pub/gromacs/ X XMAINTAINER= stephen@math.missouri.edu XCOMMENT= Compute molecular dynamics X X.ifndef WITHOUT_FFTW XLIB_DEPENDS= fftw:${PORTSDIR}/math/fftw:install X.endif X.ifdef WITH_MPI XBUILD_DEPENDS= ${LOCALPREFIX}/mpich/bin/mpicc:${PORTSDIR}/net/mpich:install XRUN_DEPENDS= ${LOCALPREFIX}/mpich/bin/mpicc:${PORTSDIR}/net/mpich:install X.endif X XUSE_GMAKE= yes XGNU_CONFIGURE= yes XCONFIGURE_TARGET= --build=${MACHINE_ARCH}-portbld-freebsd${OSREL} XCONFIGURE_ENV= CPPFLAGS=-I${PREFIX}/include LDFLAGS=-L${PREFIX}/lib XCONFIGURE_ARGS= --exec-prefix=${PREFIX} X XPLIST_SUB= BUILD=${MACHINE_ARCH}-portbld-freebsd${OSREL} X X.ifndef WITHOUT_FFTW X.ifdef WITH_FLOAT XIGNORE= Cannot currently build with fftw and single precision floating point X.elifdef WITH_MPI XIGNORE= Cannot currently build with fftw and mpi support X.endif X.endif X X.ifdef WITHOUT_X XPLIST_SUB+= WITHOUT_X="@comment " XCONFIGURE_ARGS+= --without-x X.else XPLIST_SUB+= WITHOUT_X= XCONFIGURE_ARGS+= --with-x XUSE_XLIB= yes X.endif X X.ifndef WITH_FLOAT XCONFIGURE_ARGS+= --disable-float XPLIST_SUB+= SUFFIX_D=_d SUFFIX_DOUBLE=_double XSUFFIX_D= _d X.else XPLIST_SUB+= SUFFIX_D= SUFFIX_DOUBLE= XSUFFIX_D= X.endif X X.ifdef WITHOUT_FFTW XCONFIGURE_ARGS+= --without-fftw X.endif X X.ifdef WITH_MPI XCONFIGURE_ARGS+= --enable-mpi XCONFIGURE_ENV+= MPICC=${PREFIX}/mpich/bin/mpicc XPLIST_SUB+= WITH_MPI= _MPI=_mpi X.else XPLIST_SUB+= WITH_MPI="@comment " SUFFIX_MPI= X.endif X XMAN1= anadock${SUFFIX_D}.1 \ X g_cluster${SUFFIX_D}.1 \ X g_filter${SUFFIX_D}.1 \ X g_potential${SUFFIX_D}.1 \ X g_velacc${SUFFIX_D}.1 \ X ngmx${SUFFIX_D}.1 \ X cdist${SUFFIX_D}.1 \ X g_clustsize${SUFFIX_D}.1 \ X g_gyrate${SUFFIX_D}.1 \ X g_rama${SUFFIX_D}.1 \ X g_wham${SUFFIX_D}.1 \ X pdb2gmx${SUFFIX_D}.1 \ X disco${SUFFIX_D}.1 \ X g_confrms${SUFFIX_D}.1 \ X g_h2order${SUFFIX_D}.1 \ X g_rdf${SUFFIX_D}.1 \ X genbox${SUFFIX_D}.1 \ X protonate${SUFFIX_D}.1 \ X do_dssp${SUFFIX_D}.1 \ X g_covar${SUFFIX_D}.1 \ X g_hbond${SUFFIX_D}.1 \ X g_rms${SUFFIX_D}.1 \ X genconf${SUFFIX_D}.1 \ X tpbconv${SUFFIX_D}.1 \ X editconf${SUFFIX_D}.1 \ X g_density${SUFFIX_D}.1 \ X g_helix${SUFFIX_D}.1 \ X g_rmsdist${SUFFIX_D}.1 \ X genion${SUFFIX_D}.1 \ X trjcat${SUFFIX_D}.1 \ X eneconv${SUFFIX_D}.1 \ X g_dielectric${SUFFIX_D}.1 \ X g_lie${SUFFIX_D}.1 \ X g_rmsf${SUFFIX_D}.1 \ X genpr${SUFFIX_D}.1 \ X trjconv${SUFFIX_D}.1 \ X ffscan${SUFFIX_D}.1 \ X g_dih${SUFFIX_D}.1 \ X g_mdmat${SUFFIX_D}.1 \ X g_rotacf${SUFFIX_D}.1 \ X gmxcheck${SUFFIX_D}.1 \ X trjorder${SUFFIX_D}.1 \ X g_anaeig${SUFFIX_D}.1 \ X g_dipoles${SUFFIX_D}.1 \ X g_mindist${SUFFIX_D}.1 \ X g_saltbr${SUFFIX_D}.1 \ X gmxdump${SUFFIX_D}.1 \ X wheel${SUFFIX_D}.1 \ X g_analyze${SUFFIX_D}.1 \ X g_disre${SUFFIX_D}.1 \ X g_morph${SUFFIX_D}.1 \ X g_sas${SUFFIX_D}.1 \ X grompp${SUFFIX_D}.1 \ X x2top${SUFFIX_D}.1 \ X g_angle${SUFFIX_D}.1 \ X g_dist${SUFFIX_D}.1 \ X g_msd${SUFFIX_D}.1 \ X g_sgangle${SUFFIX_D}.1 \ X highway${SUFFIX_D}.1 \ X xpm2ps${SUFFIX_D}.1 \ X g_bond${SUFFIX_D}.1 \ X g_dyndom${SUFFIX_D}.1 \ X g_nmeig${SUFFIX_D}.1 \ X g_sorient${SUFFIX_D}.1 \ X make_ndx${SUFFIX_D}.1 \ X xrama${SUFFIX_D}.1 \ X g_bundle${SUFFIX_D}.1 \ X g_enemat${SUFFIX_D}.1 \ X g_nmens${SUFFIX_D}.1 \ X g_tcaf${SUFFIX_D}.1 \ X mdrun${SUFFIX_D}.1 \ X g_chi${SUFFIX_D}.1 \ X g_energy${SUFFIX_D}.1 \ X g_order${SUFFIX_D}.1 \ X g_traj${SUFFIX_D}.1 \ X mk_angndx${SUFFIX_D}.1 X X.include <bsd.port.pre.mk> X Xpre-fetch: X @${ECHO} X @${ECHO} "OPTIONS:" X @${ECHO} X @${ECHO} "To compile without X11: define WITHOUT_X" X @${ECHO} "To compile using single precision floating point: define WITH_FLOAT" X @${ECHO} "To compile without fftw: define WITHOUT_FFTW" X @${ECHO} "To compile with mpi: define WITH_MPI" X @${ECHO} X X.include <bsd.port.post.mk> END-of-gromacs/Makefile echo x - gromacs/distinfo sed 's/^X//' >gromacs/distinfo << 'END-of-gromacs/distinfo' XMD5 (gromacs-3.2.1.tar.gz) = d298386495f6ee39b3155ce951984485 XSIZE (gromacs-3.2.1.tar.gz) = 3302723 END-of-gromacs/distinfo echo x - gromacs/pkg-descr sed 's/^X//' >gromacs/pkg-descr << 'END-of-gromacs/pkg-descr' XGROMACS is a versatile package to perform molecular dynamics, i.e. simulate Xthe Newtonian equations of motion for systems with hundreds to millions of Xparticles. X XWWW: http://www.gromacs.org END-of-gromacs/pkg-descr echo x - gromacs/pkg-plist sed 's/^X//' >gromacs/pkg-plist << 'END-of-gromacs/pkg-plist' Xlib/libgmx%%SUFFIX_MPI%%%%SUFFIX_D%%.la Xlib/libgmx%%SUFFIX_MPI%%%%SUFFIX_D%%.a Xlib/libmd%%SUFFIX_MPI%%%%SUFFIX_D%%.la Xlib/libmd%%SUFFIX_MPI%%%%SUFFIX_D%%.a Xlib/libgmxana%%SUFFIX_MPI%%%%SUFFIX_D%%.la X%%WITH_MPI%%lib/libgmxana%%SUFFIX_MPI%%%%SUFFIX_D%%.a Xlib/libgmxana%%SUFFIX_D%%.a X%%WITHOUT_X%%bin/ngmx%%SUFFIX_D%% X%%WITHOUT_X%%bin/xrama%%SUFFIX_D%% X%%WITHOUT_X%%bin/highway%%SUFFIX_D%% Xbin/grompp%%SUFFIX_D%% Xbin/mdrun%%SUFFIX_D%% Xbin/tpbconv%%SUFFIX_D%% Xbin/pdb2gmx%%SUFFIX_D%% Xbin/protonate%%SUFFIX_D%% Xbin/luck%%SUFFIX_D%% Xbin/gmxdump%%SUFFIX_D%% Xbin/gmxcheck%%SUFFIX_D%% Xbin/x2top%%SUFFIX_D%% Xbin/ffscan%%SUFFIX_D%% Xbin/average%%SUFFIX_D%% Xbin/do_dssp%%SUFFIX_D%% Xbin/editconf%%SUFFIX_D%% Xbin/eneconv%%SUFFIX_D%% Xbin/genbox%%SUFFIX_D%% Xbin/genconf%%SUFFIX_D%% Xbin/genpr%%SUFFIX_D%% Xbin/make_ndx%%SUFFIX_D%% Xbin/mk_angndx%%SUFFIX_D%% Xbin/trjcat%%SUFFIX_D%% Xbin/trjconv%%SUFFIX_D%% Xbin/trjorder%%SUFFIX_D%% Xbin/wheel%%SUFFIX_D%% Xbin/xpm2ps%%SUFFIX_D%% Xbin/genion%%SUFFIX_D%% Xbin/anadock%%SUFFIX_D%% Xbin/cdist%%SUFFIX_D%% Xbin/disco%%SUFFIX_D%% Xbin/g_angle%%SUFFIX_D%% Xbin/make_edi%%SUFFIX_D%% Xbin/g_analyze%%SUFFIX_D%% Xbin/g_anaeig%%SUFFIX_D%% Xbin/g_bond%%SUFFIX_D%% Xbin/g_bundle%%SUFFIX_D%% Xbin/g_chi%%SUFFIX_D%% Xbin/g_cluster%%SUFFIX_D%% Xbin/g_confrms%%SUFFIX_D%% Xbin/g_covar%%SUFFIX_D%% Xbin/g_density%%SUFFIX_D%% Xbin/g_dih%%SUFFIX_D%% Xbin/g_dielectric%%SUFFIX_D%% Xbin/g_dipoles%%SUFFIX_D%% Xbin/g_disre%%SUFFIX_D%% Xbin/g_dist%%SUFFIX_D%% Xbin/g_dyndom%%SUFFIX_D%% Xbin/g_enemat%%SUFFIX_D%% Xbin/g_energy%%SUFFIX_D%% Xbin/g_lie%%SUFFIX_D%% Xbin/g_filter%%SUFFIX_D%% Xbin/g_gyrate%%SUFFIX_D%% Xbin/g_h2order%%SUFFIX_D%% Xbin/g_hbond%%SUFFIX_D%% Xbin/g_helix%%SUFFIX_D%% Xbin/g_mindist%%SUFFIX_D%% Xbin/g_msd%%SUFFIX_D%% Xbin/g_morph%%SUFFIX_D%% Xbin/g_nmeig%%SUFFIX_D%% Xbin/g_nmens%%SUFFIX_D%% Xbin/g_order%%SUFFIX_D%% Xbin/g_potential%%SUFFIX_D%% Xbin/g_rama%%SUFFIX_D%% Xbin/g_rdf%%SUFFIX_D%% Xbin/g_rms%%SUFFIX_D%% Xbin/g_rmsdist%%SUFFIX_D%% Xbin/g_rmsf%%SUFFIX_D%% Xbin/g_rotacf%%SUFFIX_D%% Xbin/g_saltbr%%SUFFIX_D%% Xbin/g_sas%%SUFFIX_D%% Xbin/g_sgangle%%SUFFIX_D%% Xbin/g_sorient%%SUFFIX_D%% Xbin/g_tcaf%%SUFFIX_D%% Xbin/g_traj%%SUFFIX_D%% Xbin/g_velacc%%SUFFIX_D%% Xbin/g_clustsize%%SUFFIX_D%% Xbin/g_mdmat%%SUFFIX_D%% Xbin/g_wham%%SUFFIX_D%% Xbin/GMXRC Xbin/GMXRC.csh Xbin/GMXRC.bash Xbin/GMXRC.zsh Xbin/completion.csh Xbin/completion.bash Xbin/completion.zsh Xshare/gromacs/top/ffgmx.itp Xshare/gromacs/top/ffgmxnb.itp Xshare/gromacs/top/ffgmxbon.itp Xshare/gromacs/top/ffgmx.atp Xshare/gromacs/top/ffgmx.hdb Xshare/gromacs/top/ffgmx.n2t Xshare/gromacs/top/ffgmx.rtp Xshare/gromacs/top/ffgmx-c.tdb Xshare/gromacs/top/ffgmx-n.tdb Xshare/gromacs/top/ffgmx2.itp Xshare/gromacs/top/ffgmx2nb.itp Xshare/gromacs/top/ffgmx2bon.itp Xshare/gromacs/top/ffgmx2.atp 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