Date: Fri, 29 Mar 2002 15:37:23 +0900 (JST) From: Ryo MIYAMOTO <rmiya@cc.hirosaki-u.ac.jp> To: FreeBSD-gnats-submit@FreeBSD.org Cc: rmiya@cc.hirosaki-u.ac.jp Subject: ports/36468: update port biology/deft Message-ID: <200203290637.g2T6bNo09328@scarab.st.hirosaki-u.ac.jp>
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>Number: 36468 >Category: ports >Synopsis: update port biology/deft >Confidential: no >Severity: non-critical >Priority: low >Responsible: freebsd-ports >State: open >Quarter: >Keywords: >Date-Required: >Class: maintainer-update >Submitter-Id: current-users >Arrival-Date: Thu Mar 28 22:40:07 PST 2002 >Closed-Date: >Last-Modified: >Originator: Ryo MIYAMOTO >Release: FreeBSD 4.5-STABLE i386 >Organization: Hirosaki Univ. >Environment: System: FreeBSD 4.5-STABLE #1: Tue Feb 26 12:33:08 JST 2002 >Description: Updating patch is attached below. >How-To-Repeat: >Fix: diff -ruN deft/Makefile deft.new/Makefile --- deft/Makefile Thu Jul 5 22:08:27 2001 +++ deft.new/Makefile Fri Mar 29 15:08:41 2002 @@ -7,9 +7,9 @@ PORTNAME= deft PORTVERSION= 2.2 -PORTREVISION= 1 +PORTREVISION= 2 CATEGORIES= biology -MASTER_SITES= ftp://theory.chem.uottawa.ca/pub/ +MASTER_SITES= http://www.dq.ufscar.br/download/chem/dft/ DISTNAME= DeFT_${PORTVERSION} EXTRACT_SUFX= .tar.Z @@ -23,13 +23,27 @@ # Using g77 is troublesome, then it is better to use f2c/cc. BUILD_DEPENDS= ftn77:${PORTSDIR}/lang/f77 .endif +.if defined(USEMPICH) && ${USEMPICH} == yes +BUILD_DEPENDS+= mpif77:${PORTSDIR}/net/mpich +FFLAGS+= -I/usr/local/mpich/include +FC= /usr/local/mpich/bin/mpif77 +LFLAGS+= -L/usr/local/mpich/lib -lmpich +.endif post-patch: @${PERL} -pi -e "s|%%PREFIX%%|${PREFIX}|g"\ ${WRKDIR}/${DISTNAME}/examples/DeFT +.if !defined(USEMPICH) + @echo "******************************" + @echo "If you want to use MPI library, set 'USEMPICH=yes'." + @echo "******************************" +.endif post-configure: ${CP} ${FILESDIR}/Makefile.deft ${WRKSRC}/Makefile +.if defined(USEMPICH) && ${USEMPICH} == yes + ${MV} ${WRKSRC}/mpi.f ${WRKSRC}/mpi.f.notuse +.endif do-install: ${INSTALL_PROGRAM} ${WRKSRC}/DeFT.exec ${PREFIX}/bin/ diff -ruN deft/files/Makefile.deft deft.new/files/Makefile.deft --- deft/files/Makefile.deft Mon Jun 12 04:51:59 2000 +++ deft.new/files/Makefile.deft Fri Mar 29 15:06:34 2002 @@ -2,8 +2,8 @@ # Makefile for DeFT # TARGET = DeFT.exec -FFLAGS += -w -CFLAGS += -w +FFLAGS += -w -O3 +CFLAGS += -w -O3 .if ${MACHINE_ARCH} == "i386" FFLAGS += -malign-double CFLAGS += -malign-double @@ -18,15 +18,22 @@ LFLAGS = SRCS:sh = ls *.f OBJS = $(SRCS:.f=.o) +.if defined(USEMPICH) && ${USEMPICH} == yes +FFLAGS+= -I/usr/local/mpich/include +FC= /usr/local/mpich/bin/mpif77 +LFLAGS+= -L/usr/local/mpich/lib -lmpich +.endif all: ${TARGET} ${TARGET}: ${OBJS} ${FC} ${LFLAGS} ${OBJS} -o $@ -cdgrxx.o: +.if ${FC} == ftn77 +cdgrxx.o: cdgrxx.f ${F2C} ${F2CFLAGS} cdgrxx.f ${CC} ${CFLAGS} -c cdgrxx.c +.endif clean: rm -f ${OBJS} ${TARGET} diff -ruN deft/pkg-descr deft.new/pkg-descr --- deft/pkg-descr Thu Jun 8 02:10:12 2000 +++ deft.new/pkg-descr Fri Jan 25 19:23:09 2002 @@ -1,15 +1,16 @@ -DeFT is a density functional moleculat orbital -calculation program. +DeFT is a density functional moleculat orbital calculation program, +which was made by Alain St-Amant at Univ. Ottawa. +If you are interested in DeFT, please try to contact him. -Basis sets are prepared for H to Xe. +URL:http://www.chem.uottawa.ca/st-amant/st-amant_en.html + +DeFT_2.2 may be run with MPI, but I did not try it. -WWW: http://www.chem.uottawa.ca/DeFT.html Potring to 4.0-CURRENT (__FreeBSD_version == 400005) and later versions have been assisted greatly by Glenn Johnson <gjohnson@nola.srrc.usda.gov>, thanks a lot ! He found a couple of troublesome in optimization using g77 at FreeBSD 4, then it is recommended to use f2c/cc. - -- rmiya >Release-Note: >Audit-Trail: >Unformatted: To Unsubscribe: send mail to majordomo@FreeBSD.org with "unsubscribe freebsd-ports" in the body of the message
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