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/

PR:		ports/166725
Submitted by:	Jason Bacon <jwbacon@tds.net>

science/Makefile

@@ -35,6 +35,7 @@
     SUBDIR += crf++
     SUBDIR += dcl
     SUBDIR += devisor
+    SUBDIR += dlpoly-classic
     SUBDIR += dtiquery
     SUBDIR += ecs
     SUBDIR += elmer-eio

science/dlpoly-classic/Makefile

@@ -0,0 +1,82 @@
+############################################################################
+# New ports collection Makefile for:   dlpoly-classic
+# Date created:        21 Jan 2010
+# Whom:                Jason Bacon <jwbacon@tds.net>
+#
+# $FreeBSD$
+#
+############################################################################
+
+PORTNAME=	dlpoly
+PORTVERSION=	1.8
+CATEGORIES=	science java
+MASTER_SITES=	http://ccpforge.cse.rl.ac.uk/gf/download/frsrelease/238/2028/
+PKGNAMESUFFIX=	classic
+DISTNAME=	dl_class_${PORTVERSION}
+
+MAINTAINER=	jwbacon@tds.net
+COMMENT=	Molecular dynamics simulation package
+
+BUILD_DEPENDS=	${LOCALBASE}/mpi/openmpi/bin/mpif90:${PORTSDIR}/net/openmpi
+RUN_DEPENDS=	${LOCALBASE}/mpi/openmpi/bin/mpirun:${PORTSDIR}/net/openmpi
+
+OPTIONS=	GUI	"Install Java GUI"		on
+
+USE_GMAKE=	yes
+USE_FORTRAN=	yes
+
+SUB_FILES=	dlpoly-gui
+
+BUILD_WRKSRC=	${WRKSRC}/source
+
+MPIF90=		${LOCALBASE}/mpi/openmpi/bin/mpif90
+
+.include <bsd.port.options.mk>
+
+.if defined(WITH_GUI)
+USE_JAVA=	yes
+PLIST_FILES+=	bin/dlpoly-gui \
+		${DATADIR_REL}/GUI.jar
+PLIST_DIRS+=	${DATADIR_REL}
+.endif
+
+post-patch:
+	${CP} ${WRKSRC}/build/MakePAR ${WRKSRC}/build/MakeSEQ ${BUILD_WRKSRC}
+	${REINPLACE_CMD} 's|gfortran|${FC}|g' ${BUILD_WRKSRC}/MakeSEQ
+	${REINPLACE_CMD} 's|DLPOLY\.X|dlpoly-classic|g' ${BUILD_WRKSRC}/MakeSEQ
+	${REINPLACE_CMD} 's|mpif90|${MPIF90}|g' \
+		${BUILD_WRKSRC}/MakePAR
+	${REINPLACE_CMD} 's|DLPOLY\.X|dlpoly-classic-mpi|g' \
+		${BUILD_WRKSRC}/MakePAR
+
+do-build:
+	(cd ${BUILD_WRKSRC} && \
+		${CP} -f MakeSEQ Makefile && \
+		${MAKE} ${FC})
+	(cd ${BUILD_WRKSRC} && \
+		${MAKE} clean && \
+		${CP} -f MakePAR Makefile && \
+		${MAKE} gfortran)
+
+do-install:
+	${INSTALL_PROGRAM} ${WRKSRC}/execute/dlpoly-classic ${PREFIX}/bin
+	${INSTALL_PROGRAM} ${WRKSRC}/execute/dlpoly-classic-mpi ${PREFIX}/bin
+.ifndef(NOPORTDOCS)
+	${MKDIR} ${DOCSDIR}
+	${INSTALL_DATA} ${WRKSRC}/manual/* ${DOCSDIR}
+.endif
+.ifndef(NOPORTEXAMPLES)
+	${MKDIR} ${EXAMPLESDIR}
+	${CP} -R ${WRKSRC}/execute ${EXAMPLESDIR}
+	${RM} ${EXAMPLESDIR}/execute/dlpoly*
+.endif
+.if defined(WITH_GUI)
+	${MKDIR} ${DATADIR}
+	${INSTALL_DATA} ${WRKSRC}/java/GUI.jar ${DATADIR}
+	${INSTALL_SCRIPT} ${WRKDIR}/dlpoly-gui ${PREFIX}/bin
+.endif
+
+post-install:
+	@${CAT} pkg-message
+
+.include <bsd.port.mk>

science/dlpoly-classic/distinfo

@@ -0,0 +1,2 @@
+SHA256 (dl_class_1.8.tar.gz) = 4ee7e7ded64dd659ddccca6e26326045ce8f49b59217dcbb404363e5a5daf3d5
+SIZE (dl_class_1.8.tar.gz) = 2769075

science/dlpoly-classic/files/dlpoly-gui.in

@@ -0,0 +1,9 @@
+#!/bin/sh
+
+if [ $# != 1 ]; then
+    printf "Usage: $0 file\n"
+    exit 1
+fi
+
+java -jar %%DATADIR%%/GUI.jar
+

science/dlpoly-classic/pkg-descr

@@ -0,0 +1,4 @@
+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/

science/dlpoly-classic/pkg-message

@@ -0,0 +1,12 @@
+------------------------------------------------------------------------------
+This port provides both serial and parallel (MPI) binaries.  Use of
+the MPI binary is strongly recommended on any machine with multiple
+cores available.  The serial binary is provided only for testing and
+very small models.
+
+To run a model on a workstation using 4 cores, use:
+
+	mpirun -n 4 dlpoly-classic-mpi
+
+To run on a cluster, please see the documentation for your scheduler software.
+------------------------------------------------------------------------------

science/dlpoly-classic/pkg-plist

@@ -0,0 +1,14 @@
+bin/dlpoly-classic
+bin/dlpoly-classic-mpi
+%%PORTDOCS%%%%DOCSDIR%%/USRMAN.pdf
+%%PORTEXAMPLES%%%%EXAMPLESDIR%%/execute/README
+%%PORTEXAMPLES%%%%EXAMPLESDIR%%/execute/cleanup
+%%PORTEXAMPLES%%%%EXAMPLESDIR%%/execute/copy
+%%PORTEXAMPLES%%%%EXAMPLESDIR%%/execute/gopoly
+%%PORTEXAMPLES%%%%EXAMPLESDIR%%/execute/gui
+%%PORTEXAMPLES%%%%EXAMPLESDIR%%/execute/select
+%%PORTEXAMPLES%%%%EXAMPLESDIR%%/execute/store
+%%PORTEXAMPLES%%%%EXAMPLESDIR%%/execute/supa
+%%PORTEXAMPLES%%@dirrm %%EXAMPLESDIR%%/execute
+%%PORTEXAMPLES%%@dirrm %%EXAMPLESDIR%%
+%%PORTDOCS%%@dirrm %%DOCSDIR%%