3 files changed, 79 insertions, 71 deletions

diff --git a/science/mpqc/Makefile b/science/mpqc/Makefile
index ddfcc0e97301..0280e5c08764 100644
--- a/science/mpqc/Makefile
+++ b/science/mpqc/Makefile
@@ -6,19 +6,23 @@
 #
 
 PORTNAME=	mpqc
-PORTVERSION=	1.2.5
+PORTVERSION=	2.1.1
 CATEGORIES=	science
 MASTER_SITES=	http://aros.ca.sandia.gov/~cljanss/mpqc/distrib/
 
 MAINTAINER=	batman@udel.edu
 
-BROKEN=		"Does not build"
-
-BUILD_DEPENDS=	bison:${PORTSDIR}/devel/bison
+LIB_DEPENDS=	blas:${PORTSDIR}/math/blas \
+		lapack:${PORTSDIR}/math/lapack
 
+USE_BISON=	yes
 GNU_CONFIGURE=	yes
+CONFIGURE_ARGS=	--with-libdirs=-L${LOCALBASE}/lib
 USE_PERL5=	yes
 USE_GMAKE=	yes
-ALL_TARGET?=
+ALL_TARGET=	# empty
+
+post-patch:
+	@${PERL} -pi -e "s,-lpthreads,${PTHREAD_LIBS},g" ${WRKSRC}/configure
 
 .include <bsd.port.mk>
diff --git a/science/mpqc/distinfo b/science/mpqc/distinfo
index 576c72ca43fd..21596af00f8b 100644
--- a/science/mpqc/distinfo
+++ b/science/mpqc/distinfo
@@ -1 +1 @@
-MD5 (mpqc-1.2.5.tar.gz) = acc3af0697a2fcd5ccac96ea32591821
+MD5 (mpqc-2.1.1.tar.gz) = 0294566b7c227a1c41990862e58e9e4d
diff --git a/science/mpqc/pkg-plist b/science/mpqc/pkg-plist
index f8ef4e58a92a..80ea492b9e00 100644
--- a/science/mpqc/pkg-plist
+++ b/science/mpqc/pkg-plist
@@ -1,67 +1,71 @@
-bin/sc-config
+bin/chkmpqcout
+bin/molrender
 bin/mpqc
-bin/scpr
 bin/scls
-lib/basis/3-21PPg.kv
-lib/basis/3-21PPgS.kv
-lib/basis/3-21g.kv
-lib/basis/3-21gS.kv
-lib/basis/4-31g.kv
-lib/basis/4-31gS.kv
-lib/basis/4-31gSS.kv
-lib/basis/6-311PPgL2d_2pR.kv
-lib/basis/6-311PPgL3df_3pdR.kv
-lib/basis/6-311PPgSS.kv
-lib/basis/6-311g.kv
-lib/basis/6-311gL2df_2pdR.kv
-lib/basis/6-311gS.kv
-lib/basis/6-311gSS.kv
-lib/basis/6-31PPg.kv
-lib/basis/6-31PPgS.kv
-lib/basis/6-31PPgSS.kv
-lib/basis/6-31PgS.kv
-lib/basis/6-31g.kv
-lib/basis/6-31gS.kv
-lib/basis/6-31gSS.kv
-lib/basis/aug-cc-pcv5z.kv
-lib/basis/aug-cc-pcvdz.kv
-lib/basis/aug-cc-pcvqz.kv
-lib/basis/aug-cc-pcvtz.kv
-lib/basis/aug-cc-pv5z.kv
-lib/basis/aug-cc-pv6z.kv
-lib/basis/aug-cc-pvdz.kv
-lib/basis/aug-cc-pvqz.kv
-lib/basis/aug-cc-pvtz.kv
-lib/basis/cc-pcv5z.kv
-lib/basis/cc-pcvdz.kv
-lib/basis/cc-pcvqz.kv
-lib/basis/cc-pcvtz.kv
-lib/basis/cc-pv5z.kv
-lib/basis/cc-pv6z.kv
-lib/basis/cc-pvdz.kv
-lib/basis/cc-pvqz.kv
-lib/basis/cc-pvtz.kv
-lib/basis/dz_LdunningR.kv
-lib/basis/dzp_LdunningR.kv
-lib/basis/dzp_P_diffuse_LdunningR.kv
-lib/basis/midi_LhuzinagaR.kv
-lib/basis/sto-2g.kv
-lib/basis/mini_LhuzinagaR.kv
-lib/basis/mini_LscaledR.kv
-lib/basis/nasa_ames_ano.kv
-lib/basis/sto-3g.kv
-lib/basis/sto-3gS.kv
-lib/basis/sto-6g.kv
-lib/basis/tz_LdunningR.kv
-lib/elisp/SC.el
-lib/elisp/compile.el
-lib/elisp/keyval.el
-lib/elisp/mpqc.el
-lib/perl/Molecule.pm
-lib/perl/QCParse.pm
-lib/perl/QCResult.pm
-lib/atominfo.kv
-lib/magic
-@dirrm lib/basis
-@dirrm lib/elisp
-@dirrm lib/perl
+bin/scpr
+bin/tkmolrender
+share/mpqc/2.1.1/basis/3-21PPg.kv
+share/mpqc/2.1.1/basis/3-21PPgS.kv
+share/mpqc/2.1.1/basis/3-21g.kv
+share/mpqc/2.1.1/basis/3-21gS.kv
+share/mpqc/2.1.1/basis/4-31g.kv
+share/mpqc/2.1.1/basis/4-31gS.kv
+share/mpqc/2.1.1/basis/4-31gSS.kv
+share/mpqc/2.1.1/basis/6-311PPgL2d_2pR.kv
+share/mpqc/2.1.1/basis/6-311PPgL3df_3pdR.kv
+share/mpqc/2.1.1/basis/6-311PPgSS.kv
+share/mpqc/2.1.1/basis/6-311g.kv
+share/mpqc/2.1.1/basis/6-311gL2df_2pdR.kv
+share/mpqc/2.1.1/basis/6-311gS.kv
+share/mpqc/2.1.1/basis/6-311gSS.kv
+share/mpqc/2.1.1/basis/6-31PPg.kv
+share/mpqc/2.1.1/basis/6-31PPgS.kv
+share/mpqc/2.1.1/basis/6-31PPgSS.kv
+share/mpqc/2.1.1/basis/6-31PgS.kv
+share/mpqc/2.1.1/basis/6-31g.kv
+share/mpqc/2.1.1/basis/6-31gS.kv
+share/mpqc/2.1.1/basis/6-31gSS.kv
+share/mpqc/2.1.1/basis/aug-cc-pcv5z.kv
+share/mpqc/2.1.1/basis/aug-cc-pcvdz.kv
+share/mpqc/2.1.1/basis/aug-cc-pcvqz.kv
+share/mpqc/2.1.1/basis/aug-cc-pcvtz.kv
+share/mpqc/2.1.1/basis/aug-cc-pv5z.kv
+share/mpqc/2.1.1/basis/aug-cc-pv6z.kv
+share/mpqc/2.1.1/basis/aug-cc-pvdz.kv
+share/mpqc/2.1.1/basis/aug-cc-pvqz.kv
+share/mpqc/2.1.1/basis/aug-cc-pvtz.kv
+share/mpqc/2.1.1/basis/cc-pcv5z.kv
+share/mpqc/2.1.1/basis/cc-pcvdz.kv
+share/mpqc/2.1.1/basis/cc-pcvqz.kv
+share/mpqc/2.1.1/basis/cc-pcvtz.kv
+share/mpqc/2.1.1/basis/cc-pv5z.kv
+share/mpqc/2.1.1/basis/cc-pv6z.kv
+share/mpqc/2.1.1/basis/cc-pvdz.kv
+share/mpqc/2.1.1/basis/cc-pvqz.kv
+share/mpqc/2.1.1/basis/cc-pvtz.kv
+share/mpqc/2.1.1/basis/dz_LdunningR.kv
+share/mpqc/2.1.1/basis/dzp_LdunningR.kv
+share/mpqc/2.1.1/basis/dzp_P_diffuse_LdunningR.kv
+share/mpqc/2.1.1/basis/midi_LhuzinagaR.kv
+share/mpqc/2.1.1/basis/mini_LhuzinagaR.kv
+share/mpqc/2.1.1/basis/mini_LscaledR.kv
+share/mpqc/2.1.1/basis/nasa_ames_ano.kv
+share/mpqc/2.1.1/basis/sto-2g.kv
+share/mpqc/2.1.1/basis/sto-3g.kv
+share/mpqc/2.1.1/basis/sto-3gS.kv
+share/mpqc/2.1.1/basis/sto-6g.kv
+share/mpqc/2.1.1/basis/tz_LdunningR.kv
+share/mpqc/2.1.1/elisp/SC.el
+share/mpqc/2.1.1/elisp/compile.el
+share/mpqc/2.1.1/elisp/keyval.el
+share/mpqc/2.1.1/elisp/mpqc.el
+share/mpqc/2.1.1/perl/Molecule.pm
+share/mpqc/2.1.1/perl/QCParse.pm
+share/mpqc/2.1.1/perl/QCResult.pm
+share/mpqc/2.1.1/atominfo.kv
+share/mpqc/2.1.1/magic
+@dirrm share/mpqc/2.1.1/basis
+@dirrm share/mpqc/2.1.1/elisp
+@dirrm share/mpqc/2.1.1/perl
+@dirrm share/mpqc/2.1.1
+@dirrm share/mpqc