change master site

add mpich support

PR:		36468
Submitted by:	maintainer

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