Date: Sat, 7 Apr 2012 13:59:48 GMT From: Jason Bacon <jwbacon@tds.net> To: freebsd-gnats-submit@FreeBSD.org Subject: ports/166725: New port: science/dlpoly-classic Message-ID: <201204071359.q37Dxma5066121@red.freebsd.org> Resent-Message-ID: <201204071400.q37E06mZ051457@freefall.freebsd.org>
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>Number: 166725 >Category: ports >Synopsis: New port: science/dlpoly-classic >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: Sat Apr 07 14:00:06 UTC 2012 >Closed-Date: >Last-Modified: >Originator: Jason Bacon >Release: 9.0-RELEASE >Organization: Acadix Consulting, LLC >Environment: FreeBSD sculpin.jbacon.dyndns.org 9.0-RELEASE FreeBSD 9.0-RELEASE #0: Tue Jan 3 07:46:30 UTC 2012 root@farrell.cse.buffalo.edu:/usr/obj/usr/src/sys/GENERIC amd64 >Description: DL_POLY is a general purpose classical molecular dynamics (MD) simulation software developed at Daresbury Laboratory by I.T. Todorov and W. Smith. WWW: http://ccpforge.cse.rl.ac.uk/gf/project/dl_poly_classic/ >How-To-Repeat: >Fix: Patch attached with submission follows: # 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: # # dlpoly-classic # dlpoly-classic/files # dlpoly-classic/files/dlpoly-gui.in # dlpoly-classic/Makefile # dlpoly-classic/distinfo # dlpoly-classic/pkg-descr # dlpoly-classic/pkg-message # dlpoly-classic/pkg-plist # echo c - dlpoly-classic mkdir -p dlpoly-classic > /dev/null 2>&1 echo c - dlpoly-classic/files mkdir -p dlpoly-classic/files > /dev/null 2>&1 echo x - dlpoly-classic/files/dlpoly-gui.in sed 's/^X//' >dlpoly-classic/files/dlpoly-gui.in << '8ccece602e9f4e7ef2285d77c91babf8' X#!/bin/sh X Xif [ $# != 1 ]; then X printf "Usage: $0 file\n" X exit 1 Xfi X Xjava -jar %%DATADIR%%/GUI.jar X 8ccece602e9f4e7ef2285d77c91babf8 echo x - dlpoly-classic/Makefile sed 's/^X//' >dlpoly-classic/Makefile << 'e6733a6cae96141ac0e8321eafdbd03f' X############################################################################ X# New ports collection Makefile for: dlpoly-classic X# Date created: 21 Jan 2010 X# Whom: Jason Bacon <jwbacon@tds.net> X# X# $FreeBSD$ X# X############################################################################ X XPORTNAME= dlpoly XPORTVERSION= 1.8 XCATEGORIES= science java XMASTER_SITES= http://ccpforge.cse.rl.ac.uk/gf/download/frsrelease/238/2028/ XPKGNAMESUFFIX= classic XDISTNAME= dl_class_${PORTVERSION} X XMAINTAINER= jwbacon@tds.net XCOMMENT= Molecular dynamics simulation package X XBUILD_DEPENDS= ${LOCALBASE}/bin/gmake:${PORTSDIR}/devel/gmake \ X ${LOCALBASE}/mpi/openmpi/bin/mpif90:${PORTSDIR}/net/openmpi XRUN_DEPENDS= ${LOCALBASE}/mpi/openmpi/bin/mpirun:${PORTSDIR}/net/openmpi X XOPTIONS= GUI "Install Java GUI" on X XUSE_JAVA= yes XUSE_FORTRAN= yes X XSUB_FILES= dlpoly-gui X XBUILD_WRKSRC= ${WRKSRC}/source X XMPIF90= ${LOCALBASE}/mpi/openmpi/bin/mpif90 X X.include <bsd.port.pre.mk> X X.if defined(WITH_GUI) XPLIST_FILES+= bin/dlpoly-gui \ X ${DATADIR_REL}/GUI.jar XPLIST_DIRS+= ${DATADIR_REL} X.endif X Xpost-patch: X ${CP} ${WRKSRC}/build/MakePAR ${WRKSRC}/build/MakeSEQ ${BUILD_WRKSRC} X ${REINPLACE_CMD} 's|gfortran|${FC}|g' ${BUILD_WRKSRC}/MakeSEQ X ${REINPLACE_CMD} 's|DLPOLY\.X|dlpoly-classic|g' ${BUILD_WRKSRC}/MakeSEQ X ${REINPLACE_CMD} 's|mpif90|${MPIF90}|g' \ X ${BUILD_WRKSRC}/MakePAR X ${REINPLACE_CMD} 's|DLPOLY\.X|dlpoly-classic-mpi|g' \ X ${BUILD_WRKSRC}/MakePAR X Xdo-build: X (cd ${BUILD_WRKSRC} && \ X ${CP} -f MakeSEQ Makefile && \ X ${MAKE} ${FC}) X (cd ${BUILD_WRKSRC} && \ X ${MAKE} clean && \ X ${CP} -f MakePAR Makefile && \ X ${MAKE} gfortran) X Xdo-install: X ${INSTALL_PROGRAM} ${WRKSRC}/execute/dlpoly-classic ${PREFIX}/bin X ${INSTALL_PROGRAM} ${WRKSRC}/execute/dlpoly-classic-mpi ${PREFIX}/bin X.ifndef(NOPORTDOCS) X ${MKDIR} ${DOCSDIR} X ${INSTALL_DATA} ${WRKSRC}/manual/* ${DOCSDIR} X.endif X.ifndef(NOPORTEXAMPLES) X ${MKDIR} ${EXAMPLESDIR} X ${CP} -R ${WRKSRC}/execute ${EXAMPLESDIR} X ${RM} ${EXAMPLESDIR}/execute/dlpoly* X.endif X.if defined(WITH_GUI) X ${MKDIR} ${DATADIR} X ${INSTALL_DATA} ${WRKSRC}/java/GUI.jar ${DATADIR} X ${INSTALL_SCRIPT} ${WRKDIR}/dlpoly-gui ${PREFIX}/bin X.endif X Xpost-install: X @${CAT} pkg-message X X.include <bsd.port.post.mk> e6733a6cae96141ac0e8321eafdbd03f echo x - dlpoly-classic/distinfo sed 's/^X//' >dlpoly-classic/distinfo << 'bbcc4b809c0b37c3db6020bd385ee198' XSHA256 (dl_class_1.8.tar.gz) = 4ee7e7ded64dd659ddccca6e26326045ce8f49b59217dcbb404363e5a5daf3d5 XSIZE (dl_class_1.8.tar.gz) = 2769075 bbcc4b809c0b37c3db6020bd385ee198 echo x - dlpoly-classic/pkg-descr sed 's/^X//' >dlpoly-classic/pkg-descr << '055159969769f4c6214fb6e91179e24f' XDL_POLY is a general purpose classical molecular dynamics (MD) simulation Xsoftware developed at Daresbury Laboratory by I.T. Todorov and W. Smith. X XWWW: http://ccpforge.cse.rl.ac.uk/gf/project/dl_poly_classic/ 055159969769f4c6214fb6e91179e24f echo x - dlpoly-classic/pkg-message sed 's/^X//' >dlpoly-classic/pkg-message << 'd6bc18e33bd49a1a71d61a544a1da4a3' X------------------------------------------------------------------------------ XThis port provides both serial and parallel (MPI) binaries. Use of Xthe MPI binary is strongly recommended on any machine with multiple Xcores available. The serial binary is provided only for testing and Xvery small models. X XTo run a model on a workstation using 4 cores, use: X X mpirun -n 4 dlpoly-classic-mpi X XTo run on a cluster, please see the documentation for your scheduler software. X------------------------------------------------------------------------------ d6bc18e33bd49a1a71d61a544a1da4a3 echo x - dlpoly-classic/pkg-plist sed 's/^X//' >dlpoly-classic/pkg-plist << 'c32ecda4ba91ccda3b22001dddba27d2' Xbin/dlpoly-classic Xbin/dlpoly-classic-mpi X%%PORTDOCS%%%%DOCSDIR%%/USRMAN.pdf X%%PORTEXAMPLES%%%%EXAMPLESDIR%%/execute/README X%%PORTEXAMPLES%%%%EXAMPLESDIR%%/execute/cleanup X%%PORTEXAMPLES%%%%EXAMPLESDIR%%/execute/copy X%%PORTEXAMPLES%%%%EXAMPLESDIR%%/execute/gopoly X%%PORTEXAMPLES%%%%EXAMPLESDIR%%/execute/gui X%%PORTEXAMPLES%%%%EXAMPLESDIR%%/execute/select X%%PORTEXAMPLES%%%%EXAMPLESDIR%%/execute/store X%%PORTEXAMPLES%%%%EXAMPLESDIR%%/execute/supa X%%PORTEXAMPLES%%@dirrm %%EXAMPLESDIR%%/execute X%%PORTEXAMPLES%%@dirrm %%EXAMPLESDIR%% X%%PORTDOCS%%@dirrm %%DOCSDIR%% c32ecda4ba91ccda3b22001dddba27d2 exit >Release-Note: >Audit-Trail: >Unformatted:
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