* Use BLAS instead of ATLAS if ATLAS doesn't exist.

* mpich part of mpqc-mpich is moved into mpqc port.
* now use mpich2 instead of mpich.

science/mpqc-mpich/Makefile

@@ -9,12 +9,6 @@ MASTERDIR=	${.CURDIR}/../mpqc/
 
 PKGNAMESUFFIX=	-mpich
 
+WITH_MPICH=	yes
+
 .include "${MASTERDIR}/Makefile"
-
-BUILD_DEPENDS+=	${LOCALBASE}/mpich/lib/libmpich.a:${PORTSDIR}/net/mpich
-
-# MPICH implimentation is not thread safe
-CONFIGURE_ARGS+=	--with-libdirs="-L${LOCALBASE}/lib -L${LOCALBASE}/mpich/lib" \
-		--with-include="-I${LOCALBASE}/mpich/include -I${WRKDIR}" \
-		--enable-always-use-mpi \
-		--enable-threads=no

science/mpqc/Makefile

@@ -18,10 +18,33 @@ DISTFILES+=	mpqc-man-${OLDDISTVERSION}.tar.bz2 mpqc-html-${OLDDISTVERSION}.tar.b
 MAINTAINER=	maho@FreeBSD.org
 COMMENT=	The massively parallel quantum computing library and program
 
+USE_PERL5=	yes
+USE_GMAKE=	yes
+USE_BZIP2=	yes
+ALL_TARGET=	# empty
+PLIST_SUB+=	VERSION=${PORTVERSION}
+
+.include <bsd.port.pre.mk>
+
 .if defined(WITH_ICC)
 BUILD_DEPENDS+=  ${LOCALBASE}/intel_cc_80/bin/icc:${PORTSDIR}/lang/icc
 .endif
-LIB_DEPENDS=	atlas:${PORTSDIR}/math/atlas
+.if exists(${LOCALBASE}/lib/libatlas_r.so) && !defined(WITH_BLAS)
+WITH_ATLAS=	yes
+.endif
+.if defined(WITH_ATLAS)
+LIB_DEPENDS+=	atlas.1:${PORTSDIR}/math/atlas
+BLAS=		-lf77blas  -lcblas -latlas
+LAPACK=		-lalapack
+.else
+LIB_DEPENDS+=	blas.1:${PORTSDIR}/math/blas
+LIB_DEPENDS+=	lapack.3:${PORTSDIR}/math/lapack
+BLAS=		-lblas
+LAPACK=		-llapack
+.endif
+.if defined(WITH_MPICH)
+BUILD_DEPENDS+=	${LOCALBASE}/mpich2/lib/libmpich.a:${PORTSDIR}/net/mpich2
+.endif
 
 GNU_CONFIGURE=	yes
 USE_AUTOTOOLS=	autoconf:259
@@ -32,11 +55,9 @@ CXX=		${LOCALBASE}/intel_cc_80/bin/icpc
 CFLAGS=		-O3 -tpp7 -xMKW -Vaxlib
 CXXFLAGS=	-O3 -tpp7 -xMKW -Vaxlib
 .endif
-BLAS=		-lf77blas -latlas
-LAPACK=		-lalapack -lcblas
 OLDDISTVERSION=	2.2.3
 
-CONFIGURE_ARGS=	--with-cc=${CC} \
+CONFIGURE_ARGS+=--with-cc=${CC} \
 		--with-cxx=${CXX} \
 		--with-f77=${FC} \
 		--with-libdirs=-L${LOCALBASE}/lib \
@@ -49,15 +70,14 @@ CONFIGURE_ARGS=	--with-cc=${CC} \
 .if defined(WITH_ICC)
 CONFIGURE_ARGS+=--with-libs="-lsvml"
 .endif
+.if defined(WITH_MPICH)
+CONFIGURE_ARGS+=--with-libdirs="-L${LOCALBASE}/lib -L${LOCALBASE}/mpich2/lib"\
+		--with-include="-I${LOCALBASE}/mpich2/include -I${WRKDIR}" \
+		--enable-always-use-mpi
+.endif
 
-USE_PERL5=	yes
-USE_GMAKE=	yes
-USE_BZIP2=	yes
-ALL_TARGET=	# empty
-PLIST_SUB+=	VERSION=${PORTVERSION}
 MPQC_COMMAND=	${PREFIX}/bin/mpqc
 
-.include <bsd.port.pre.mk>
 .include "${FILESDIR}/manpages"
 
 .if defined(WITH_OPTIMIZED_FLAGS)

science/mpqc/files/patch-::configure.in

@@ -143,3 +143,55 @@
  AC_SUBST(HAVE_LAPACK)
  if test X$HAVE_LAPACK != Xyes; then
    echo "Could not link to the LAPACK library.  It can be obtained at"
+--- configure.in~	Sun Nov 19 16:09:19 2006
++++ configure.in	Sun Nov 19 16:11:58 2006
+@@ -513,7 +513,7 @@
+   CCA_CHEM_CONFIG=$withval
+   echo Using cca-chem-config: $withval
+ ],[
+-  if test "$components" == "yes"; then
++  if test "$components" = "yes"; then
+     AC_PATH_PROG(CCA_CHEM_CONFIG,cca-chem-config,"not-found")
+   fi
+ ]
+@@ -789,7 +789,7 @@
+      ;;
+ esac
+ 
+-if test X$GXX == Xyes; then
++if test X$GXX = Xyes; then
+   AC_MSG_CHECKING([for C++ cpu tuning flag])
+   AC_LANG_SAVE
+   AC_LANG_CPLUSPLUS
+@@ -801,7 +801,7 @@
+   AC_MSG_RESULT($cxx_tuneflag)
+ fi
+ 
+-if test X$GCC == Xyes; then
++if test X$GCC = Xyes; then
+   AC_MSG_CHECKING([for C cpu tuning flag])
+   CFLAGS_SAV=$CFLAGS
+   CFLAGS="-mtune=$opt_target_cpu $CFLAGS_SAV"
+@@ -1098,7 +1098,7 @@
+     char c[sizeof (long)];
+   } u;
+   u.l = 1;
+-  exit (u.c[sizeof (long) - 1] == 1);
++  exit (u.c[sizeof (long) - 1] = 1);
+ }], sc_cv_c_bigendian=no, sc_cv_c_bigendian=yes,
+ AC_MSG_ERROR([Could not determine endianness and cross compiling])
+ )
+@@ -1840,10 +1840,10 @@
+ 
+ dnl --------- CCA component configuration ---------
+ 
+-if test $components == "yes"; then
++if test $components = "yes"; then
+ 
+-  if test $HAVE_MPI == "yes" &&
+-     test $HAVE_MPIPP == "no"; then
++  if test $HAVE_MPI = "yes" &&
++     test $HAVE_MPIPP = "no"; then
+     AC_MSG_ERROR([libmpi++ needed for mpi cca components])
+   fi
+