diff options
author | Ying-Chieh Liao <ijliao@FreeBSD.org> | 2002-03-29 08:15:13 +0000 |
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committer | Ying-Chieh Liao <ijliao@FreeBSD.org> | 2002-03-29 08:15:13 +0000 |
commit | facc5fd9197a0d36e9ad4ef0fa0747ff1a5f741b (patch) | |
tree | 77de2e29029bd574dc5c174bee7e7f87ff175e2b /biology/deft | |
parent | upgrade to 11.00 (diff) |
change master site
add mpich support
PR: 36468
Submitted by: maintainer
Notes
Notes:
svn path=/head/; revision=56846
Diffstat (limited to 'biology/deft')
-rw-r--r-- | biology/deft/Makefile | 18 | ||||
-rw-r--r-- | biology/deft/files/Makefile.deft | 13 | ||||
-rw-r--r-- | biology/deft/pkg-descr | 11 |
3 files changed, 32 insertions, 10 deletions
diff --git a/biology/deft/Makefile b/biology/deft/Makefile index 7e24f917645b..cda1ba957472 100644 --- a/biology/deft/Makefile +++ b/biology/deft/Makefile @@ -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 @@ WRKSRC= ${WRKDIR}/${DISTNAME}/source # 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 --git a/biology/deft/files/Makefile.deft b/biology/deft/files/Makefile.deft index d2d7d0826ac1..18e8684be2e5 100644 --- a/biology/deft/files/Makefile.deft +++ b/biology/deft/files/Makefile.deft @@ -2,8 +2,8 @@ # Makefile for DeFT # TARGET = DeFT.exec -FFLAGS += -w -CFLAGS += -w +FFLAGS += -w -O3 +CFLAGS += -w -O3 .if ${MACHINE_ARCH} == "i386" FFLAGS += -malign-double CFLAGS += -malign-double @@ -18,15 +18,22 @@ CFLAGS += -I${PREFIX}/include 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 --git a/biology/deft/pkg-descr b/biology/deft/pkg-descr index 7b1956635801..0d0cf60112c9 100644 --- a/biology/deft/pkg-descr +++ b/biology/deft/pkg-descr @@ -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 |