Update to 2.3.0

4 files changed, 37 insertions, 39 deletions

diff --git a/science/mpqc/Makefile b/science/mpqc/Makefile
index 27bf0a337bdd..abccea20ed24 100644
--- a/science/mpqc/Makefile
+++ b/science/mpqc/Makefile
@@ -6,13 +6,13 @@
 #
 
 PORTNAME=	mpqc
-PORTVERSION=	2.2.3
+PORTVERSION=	2.3.0
 CATEGORIES=	science parallel
 MASTER_SITES=	${MASTER_SITE_SOURCEFORGE}
 MASTER_SITE_SUBDIR=	mpqc
-DISTFILES=	mpqc-${PORTVERSION}.tar.bz2 mpqc-val-${PORTVERSION}.tar.bz2
+DISTFILES=	mpqc-${PORTVERSION}.tar.bz2 mpqc-val-${OLDDISTVERSION}.tar.bz2
 .if !defined(NOPORTDOCS)
-DISTFILES+=	mpqc-man-${PORTVERSION}.tar.bz2 mpqc-html-${PORTVERSION}.tar.bz2
+DISTFILES+=	mpqc-man-${OLDDISTVERSION}.tar.bz2 mpqc-html-${OLDDISTVERSION}.tar.bz2
 .endif
 
 MAINTAINER=	maho@FreeBSD.org
@@ -34,6 +34,7 @@ CXXFLAGS=	-O3 -tpp7 -xMKW -Vaxlib
 .endif
 BLAS=		-lf77blas -latlas
 LAPACK=		-lalapack -lcblas
+OLDDISTVERSION=	2.2.3
 
 CONFIGURE_ARGS=	--with-cc=${CC} \
 		--with-cxx=${CXX} \
@@ -70,7 +71,7 @@ pre-configure:
 do-install:
 	@cd ${WRKSRC} ; ${GMAKE} install
 	@cd ${WRKSRC} ; ${GMAKE} install_devel
-	@cd ${WRKDIR}/${PORTNAME}-man-${PORTVERSION}/man3/ ; \
+	@cd ${WRKDIR}/${PORTNAME}-man-${OLDDISTVERSION}/man3/ ; \
 	${INSTALL_MAN} * ${PREFIX}/man/man3
 	@${MKDIR} ${PREFIX}/share/mpqc/ref
 	@cd ${WRKDIR}/ref/ ; ${TAR} -chf - . | \
@@ -81,7 +82,7 @@ do-install:
 post-install:
 .if !defined(NOPORTDOCS)
 	@${MKDIR} ${DOCSDIR}
-	@cd ${WRKDIR}/${PORTNAME}-html-${PORTVERSION} && ${TAR} -chf - . | \
+	@cd ${WRKDIR}/${PORTNAME}-html-${OLDDISTVERSION} && ${TAR} -chf - . | \
 		${TAR} -xf - -C ${DOCSDIR}
 	@${FIND} ${DOCSDIR} | ${XARGS} ${CHOWN} ${SHAREOWN}:${SHAREGRP}
 	@${FIND} ${DOCSDIR} -type f | ${XARGS} ${CHMOD} ${SHAREMODE}
diff --git a/science/mpqc/distinfo b/science/mpqc/distinfo
index 08478585d911..0a8bdf5d4006 100644
--- a/science/mpqc/distinfo
+++ b/science/mpqc/distinfo
@@ -1,5 +1,5 @@
-MD5 (mpqc-2.2.3.tar.bz2) = 893a104bc6119058a6fe102803d0bdb9
-SIZE (mpqc-2.2.3.tar.bz2) = 1615558
+MD5 (mpqc-2.3.0.tar.bz2) = 91da0edb46e0416e730ae871b2ea57fa
+SIZE (mpqc-2.3.0.tar.bz2) = 2446415
 MD5 (mpqc-val-2.2.3.tar.bz2) = 4096807cd04559accfd861089777f82a
 SIZE (mpqc-val-2.2.3.tar.bz2) = 929332
 MD5 (mpqc-man-2.2.3.tar.bz2) = 4048680d977d336096e57f7721f21c0e
diff --git a/science/mpqc/files/patch-::configure.in b/science/mpqc/files/patch-::configure.in
index 7a24d466f8b5..f6b5777722f7 100644
--- a/science/mpqc/files/patch-::configure.in
+++ b/science/mpqc/files/patch-::configure.in
@@ -1,6 +1,6 @@
---- configure.in.orig	Sun Apr 21 11:36:19 2002
-+++ configure.in	Tue Jul 16 06:44:27 2002
-@@ -334,6 +334,31 @@
+--- configure.in.orig	Mon Oct 17 02:37:39 2005
++++ configure.in	Fri Nov 11 13:14:10 2005
+@@ -349,6 +349,31 @@
  
  ac_default_prefix="/usr/local/mpqc/$SC_VERSION"
  
@@ -32,7 +32,7 @@
  AC_ARG_WITH(cc,
  [  --with-cc               Gives the name of the C compiler to use.],
  CC=$withval
-@@ -636,6 +661,23 @@
+@@ -736,6 +761,23 @@
    ;;
  esac
  
@@ -55,21 +55,16 @@
 +
  dnl -- special architecture options --
  
- AC_MSG_CHECKING([for special architecture options])
-@@ -839,10 +881,12 @@
+ case $target_cpu in
+@@ -969,6 +1011,7 @@
  elif test $DEBUG = opt; then
    CFLAGS="$COPTIONS_DBG $COPTIONS_OPT $COPTIONS_MISC"
-   CXXFLAGS="$CXXOPTIONS_DBG $COPTIONS_OPT $CXXOPTIONS_MISC"
+   CXXFLAGS="$CXXOPTIONS_DBG $CXXOPTIONS_OPT $CXXOPTIONS_MISC"
 +  FFLAGS="$F77OPTIONS_OPT"
    LDFLAGS="$LDFLAGS -g"
  else
    CFLAGS="$COPTIONS_OPT $COPTIONS_MISC"
-   CXXFLAGS="$CXXOPTIONS_OPT $CXXOPTIONS_MISC"
-+  FFLAGS="$F77OPTIONS_OPT"
- fi
- 
- AC_SUBST(EXTRAINCLUDE)
-@@ -979,6 +1023,19 @@
+@@ -1109,6 +1152,19 @@
  AC_LANG_RESTORE
  fi
  
@@ -89,7 +84,7 @@
  AC_MSG_RESULT($HAVE_PTHREAD)
  fi
  if test X$HAVE_PTHREAD = Xyes; then
-@@ -1280,18 +1337,26 @@
+@@ -1488,18 +1544,26 @@
  LIBS="$LIBSSAV $FLIBS"
  
  LIBBLAS=""
@@ -126,7 +121,7 @@
  AC_SUBST(HAVE_BLAS)
  if test X$HAVE_BLAS != Xyes; then
    echo "WARNING: Could not link to the BLAS library.  It can be obtained at"
-@@ -1304,10 +1369,17 @@
+@@ -1512,10 +1576,17 @@
  
  LIBLAPACK=""
  F77_DGESVD=`$PERL $srcdir/bin/mkf77sym.pl.in -method $F77_SYMBOLS DGESVD`
diff --git a/science/mpqc/pkg-plist b/science/mpqc/pkg-plist
index 52761ac72224..471a4bbf1fee 100644
--- a/science/mpqc/pkg-plist
+++ b/science/mpqc/pkg-plist
@@ -1,7 +1,9 @@
+bin/ccarun
 bin/chkmpqcout
 bin/sc-libtool
 bin/molrender
 bin/mpqc
+bin/mpqcrun
 bin/sc-config
 bin/sc-mkf77sym
 bin/scls
@@ -13,27 +15,18 @@ include/util/ref/LIBS.h
 include/util/ref/identity.h
 include/util/ref/ref.h
 include/util/ref/reftestx.h
+include/util/class/scexception.h
 include/util/container/LIBS.h
-include/util/container/ar2mac.h
-include/util/container/ar2tem.h
-include/util/container/armac.h
-include/util/container/array.h
-include/util/container/artem.h
 include/util/container/avlmap.h
 include/util/container/avlset.h
 include/util/container/bitarray.h
 include/util/container/carray.h
 include/util/container/compare.h
 include/util/container/eavlmmap.h
-include/util/container/ssar2mac.h
-include/util/container/ssar2tem.h
-include/util/container/ssarmac.h
-include/util/container/ssartem.h
 include/util/class/LIBS.h
 include/util/class/class.h
 include/util/class/proxy.h
 include/util/state/LIBS.h
-include/util/state/array.h
 include/util/state/linkage.h
 include/util/state/proxy.h
 include/util/state/state.h
@@ -47,6 +40,7 @@ include/util/state/translate.h
 include/util/misc/LIBS.h
 include/util/misc/autovec.h
 include/util/misc/bug.h
+include/util/misc/ccaenv.h
 include/util/misc/comptmpl.h
 include/util/misc/compute.h
 include/util/misc/exenv.h
@@ -110,8 +104,6 @@ include/util/render/render.h
 include/util/render/sphere.h
 include/util/render/stack.h
 include/util/render/transform.h
-include/math/linpackd/LIBS.h
-include/math/linpackd/linpackd.h
 include/math/scmat/LIBS.h
 include/math/scmat/abstract.h
 include/math/scmat/blkiter.h
@@ -185,6 +177,7 @@ include/chemistry/qc/basis/LIBS.h
 include/chemistry/qc/basis/basis.h
 include/chemistry/qc/basis/cartiter.h
 include/chemistry/qc/basis/dercent.h
+include/chemistry/qc/basis/distshpair.h
 include/chemistry/qc/basis/extent.h
 include/chemistry/qc/basis/f77sym.h
 include/chemistry/qc/basis/files.h
@@ -268,7 +261,6 @@ include/chemistry/qc/mbpt/bzerofast.h
 include/chemistry/qc/mbpt/csgrad34qb.h
 include/chemistry/qc/mbpt/csgrade12.h
 include/chemistry/qc/mbpt/csgrads2pdm.h
-include/chemistry/qc/mbpt/distsh.h
 include/chemistry/qc/mbpt/hsosv1e1.h
 include/chemistry/qc/mbpt/linkage.h
 include/chemistry/qc/mbpt/mbpt.h
@@ -295,7 +287,6 @@ include/scdirlist.h
 @dirrm include/math/symmetry
 @dirrm include/math/scmat
 @dirrm include/math/optimize
-@dirrm include/math/linpackd
 @dirrm include/math/isosurf
 @dirrm include/math
 @dirrm include/chemistry/solvent
@@ -318,7 +309,6 @@ lib/libSCgroup.a
 lib/libSCintv3.a
 lib/libSCisosurf.a
 lib/libSCkeyval.a
-lib/libSClinpackd.a
 lib/libSCmbpt.a
 lib/libSCmisc.a
 lib/libSCmolecule.a
@@ -340,8 +330,6 @@ share/mpqc/%%VERSION%%/basis/3-21PPgS.kv
 share/mpqc/%%VERSION%%/basis/3-21g.kv
 share/mpqc/%%VERSION%%/basis/3-21gS.kv
 share/mpqc/%%VERSION%%/basis/4-31g.kv
-share/mpqc/%%VERSION%%/basis/4-31gS.kv
-share/mpqc/%%VERSION%%/basis/4-31gSS.kv
 share/mpqc/%%VERSION%%/basis/6-311PPgL2d_2pR.kv
 share/mpqc/%%VERSION%%/basis/6-311PPgL3df_3pdR.kv
 share/mpqc/%%VERSION%%/basis/6-311PPgSS.kv
@@ -381,6 +369,16 @@ share/mpqc/%%VERSION%%/basis/midi_LhuzinagaR.kv
 share/mpqc/%%VERSION%%/basis/mini_LhuzinagaR.kv
 share/mpqc/%%VERSION%%/basis/mini_LscaledR.kv
 share/mpqc/%%VERSION%%/basis/nasa_ames_ano.kv
+share/mpqc/%%VERSION%%/basis/pc-0-aug.kv
+share/mpqc/%%VERSION%%/basis/pc-0.kv
+share/mpqc/%%VERSION%%/basis/pc-1-aug.kv
+share/mpqc/%%VERSION%%/basis/pc-1.kv
+share/mpqc/%%VERSION%%/basis/pc-2-aug.kv
+share/mpqc/%%VERSION%%/basis/pc-2.kv
+share/mpqc/%%VERSION%%/basis/pc-3-aug.kv
+share/mpqc/%%VERSION%%/basis/pc-3.kv
+share/mpqc/%%VERSION%%/basis/pc-4-aug.kv
+share/mpqc/%%VERSION%%/basis/pc-4.kv
 share/mpqc/%%VERSION%%/basis/sto-2g.kv
 share/mpqc/%%VERSION%%/basis/sto-3g.kv
 share/mpqc/%%VERSION%%/basis/sto-3gS.kv
@@ -390,11 +388,15 @@ share/mpqc/%%VERSION%%/elisp/SC.el
 share/mpqc/%%VERSION%%/elisp/compile.el
 share/mpqc/%%VERSION%%/elisp/keyval.el
 share/mpqc/%%VERSION%%/elisp/mpqc.el
+share/mpqc/%%VERSION%%/perl/AtomicBases.pm
+share/mpqc/%%VERSION%%/perl/AtomicBasis.pm
 share/mpqc/%%VERSION%%/perl/Molecule.pm
 share/mpqc/%%VERSION%%/perl/QCParse.pm
 share/mpqc/%%VERSION%%/perl/QCResult.pm
 share/mpqc/%%VERSION%%/atominfo.kv
+share/mpqc/%%VERSION%%/ccarunproc
 share/mpqc/%%VERSION%%/magic
+share/mpqc/%%VERSION%%/mpqcrunproc
 %%PORTDOCS%%%%DOCSDIR%%/doxygen.png
 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1R12IntEval__abs__A.html
 %%PORTDOCS%%%%DOCSDIR%%/classsc_1_1R12IntEval__abs__A-members.html