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add mpich support

PR:		36468
Submitted by:	maintainer
This commit is contained in:
Ying-Chieh Liao 2002-03-29 08:15:13 +00:00
parent 8c85c0fa9a
commit facc5fd919
Notes: svn2git 2021-03-31 03:12:20 +00:00 
svn path=/head/; revision=56846
3 changed files with 32 additions and 10 deletions
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18
biology/deft/Makefile
View File

@ -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/

13
biology/deft/files/Makefile.deft
View File

@ -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}

11
biology/deft/pkg-descr
View File

@ -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