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authorYing-Chieh Liao <ijliao@FreeBSD.org>2002-03-29 08:15:13 +0000
committerYing-Chieh Liao <ijliao@FreeBSD.org>2002-03-29 08:15:13 +0000
commitfacc5fd9197a0d36e9ad4ef0fa0747ff1a5f741b (patch)
tree77de2e29029bd574dc5c174bee7e7f87ff175e2b /biology
parent8c85c0fa9a9e4b9017c8c6ed17c1b10f9ab04d06 (diff)
downloadports-facc5fd9197a0d36e9ad4ef0fa0747ff1a5f741b.tar.gz
ports-facc5fd9197a0d36e9ad4ef0fa0747ff1a5f741b.zip
Notes
Diffstat (limited to 'biology')
-rw-r--r--biology/deft/Makefile18
-rw-r--r--biology/deft/files/Makefile.deft13
-rw-r--r--biology/deft/pkg-descr11
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