5 files changed, 128 insertions, 9 deletions
diff --git a/sci-chemistry/mpqc/ChangeLog b/sci-chemistry/mpqc/ChangeLog
index c159f792d361..b8facb8814e5 100644
--- a/sci-chemistry/mpqc/ChangeLog
+++ b/sci-chemistry/mpqc/ChangeLog
@@ -1,6 +1,12 @@
 # ChangeLog for sci-chemistry/mpqc
 # Copyright 2002-2006 Gentoo Foundation; Distributed under the GPL v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/mpqc/ChangeLog,v 1.9 2006/03/15 08:55:45 spyderous Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/mpqc/ChangeLog,v 1.10 2006/04/11 16:43:40 markusle Exp $
+
+*mpqc-2.3.1 (11 Apr 2006)
+
+  11 Apr 2006; Markus Dittrich <markusle@gentoo.org> +mpqc-2.3.1.ebuild:
+  Version bump. Thanks much to mll <mlleinin@pacbell.net> for
+  his ebuild. This fixes bug #129535.
 
   15 Mar 2006; Donnie Berkholz <spyderous@gentoo.org>; mpqc-2.2.2.ebuild,
   mpqc-2.2.3.ebuild:
diff --git a/sci-chemistry/mpqc/Manifest b/sci-chemistry/mpqc/Manifest
index de84933e2b6b..f3baf27f99b3 100644
--- a/sci-chemistry/mpqc/Manifest
+++ b/sci-chemistry/mpqc/Manifest
@@ -1,6 +1,6 @@
-MD5 351ca57181d0b0c9044eada4675c2a61 ChangeLog 2958
-RMD160 d2d5545ce26fbb48896dfc2cea079cce02398db0 ChangeLog 2958
-SHA256 a3fc9dd4b64251dd9c46905bede1e58df809894f7b2d9862fd508550a5a0c7b0 ChangeLog 2958
+MD5 a687d04292415da0d422ee291882c508 ChangeLog 3159
+RMD160 cfa8a4329ed8c51dced30d7b5ca956dc056c71df ChangeLog 3159
+SHA256 0e8819372296e7c9395ed310fbd24a209ed5e410f8ab1a1988d9e36755180f43 ChangeLog 3159
 MD5 ef8f7cc3214e84dfd6bec6d38eacb3a6 files/digest-mpqc-2.2.2 129
 RMD160 c64d3d28a7e28dca50d6dfec3896da2c9f7eb465 files/digest-mpqc-2.2.2 129
 SHA256 6e476007b6bb43d49a3b6ea3faa9966c5993db1a6533a3c4fa76fbb0d000ac71 files/digest-mpqc-2.2.2 129
@@ -10,6 +10,9 @@ SHA256 1fead6a0addeb7ea4b67a05dddbb250b76920e612b8db2661fee602f350169a1 files/di
 MD5 cdcd9f41ec0e4f8816b9fddf98827723 files/digest-mpqc-2.3.0 64
 RMD160 4ae35f6b7d267a399942757299fef1251094512f files/digest-mpqc-2.3.0 64
 SHA256 621bc9e20c5f2ca9601825d7bb3b6b30498d48b0cc1e6a9493fcd09eade5464c files/digest-mpqc-2.3.0 64
+MD5 308a10c7d0f2c609fbafa25cb03f2f62 files/digest-mpqc-2.3.1 238
+RMD160 4f8ed18eb9b659a3386cb8b5ecd1ddb1f72f30c4 files/digest-mpqc-2.3.1 238
+SHA256 21328cecb0ff0026bef67d043d7af01dce3c9fb60024ce7dac77f8a485672b1a files/digest-mpqc-2.3.1 238
 MD5 df166a2ae1cb64196abc394d4fa522ed metadata.xml 272
 RMD160 42331a21c1e7a31cfe105f705fe3073de14b6b14 metadata.xml 272
 SHA256 36ae23839abbf283daf51b7f9585af067c0504484f5ca61e2f08113912becb77 metadata.xml 272
@@ -19,6 +22,9 @@ SHA256 90cd6f7e6df8aa2204f18ca563463064bf02efda469b9587ac06e596ed99c4d6 mpqc-2.2
 MD5 74e769a88bd40b6804281ca25e1c0dce mpqc-2.2.3.ebuild 1348
 RMD160 5bcdaafc727f0aff8c289c60db3ef376d8269005 mpqc-2.2.3.ebuild 1348
 SHA256 ca55f5ca40b89b8cf6af8f9fe12dc8ab1f59248923a6145e180a7f26273e7d18 mpqc-2.2.3.ebuild 1348
-MD5 e91e2b63a729ccc4d3ef98103c194a8e mpqc-2.3.0.ebuild 2538
-RMD160 76c729f3aaf34d79376ba63c908da738552b9ca1 mpqc-2.3.0.ebuild 2538
-SHA256 acf798dcd6068b2bcdc3f682cbf47342a997b41918967989b91747f5b6ddd36c mpqc-2.3.0.ebuild 2538
+MD5 e73470fa54194b4ea881b3fc6198a877 mpqc-2.3.0.ebuild 2538
+RMD160 ac81783b5c3372f1053cf667ae692c5ddb647132 mpqc-2.3.0.ebuild 2538
+SHA256 4762cd170a99413a3025119441aa3f68354a9d61bf7c638b05fac5604f417a53 mpqc-2.3.0.ebuild 2538
+MD5 e73470fa54194b4ea881b3fc6198a877 mpqc-2.3.1.ebuild 2538
+RMD160 ac81783b5c3372f1053cf667ae692c5ddb647132 mpqc-2.3.1.ebuild 2538
+SHA256 4762cd170a99413a3025119441aa3f68354a9d61bf7c638b05fac5604f417a53 mpqc-2.3.1.ebuild 2538
diff --git a/sci-chemistry/mpqc/files/digest-mpqc-2.3.1 b/sci-chemistry/mpqc/files/digest-mpqc-2.3.1
new file mode 100644
index 000000000000..976f0297cdc7
--- /dev/null
+++ b/sci-chemistry/mpqc/files/digest-mpqc-2.3.1
@@ -0,0 +1,3 @@
+MD5 2f9b4f7487387730d78066a53764f848 mpqc-2.3.1.tar.bz2 2521392
+RMD160 0e3b395e9ed663b9c3de120fb4f5a00bc40c7e0f mpqc-2.3.1.tar.bz2 2521392
+SHA256 18f162ca9cb8b3b05372b0ec3d02b4b8a4a7aabfc7b2abead350ddef8f048ecc mpqc-2.3.1.tar.bz2 2521392
diff --git a/sci-chemistry/mpqc/mpqc-2.3.0.ebuild b/sci-chemistry/mpqc/mpqc-2.3.0.ebuild
index 65737cc078ad..5a2822f1bdd0 100644
--- a/sci-chemistry/mpqc/mpqc-2.3.0.ebuild
+++ b/sci-chemistry/mpqc/mpqc-2.3.0.ebuild
@@ -1,6 +1,6 @@
-# Copyright 1999-2005 Gentoo Foundation
+# Copyright 1999-2006 Gentoo Foundation
 # Distributed under the terms of the GNU General Public License v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/mpqc/mpqc-2.3.0.ebuild,v 1.3 2006/01/09 22:29:30 mr_bones_ Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/mpqc/mpqc-2.3.0.ebuild,v 1.4 2006/04/11 16:43:40 markusle Exp $
 
 inherit fortran
 
diff --git a/sci-chemistry/mpqc/mpqc-2.3.1.ebuild b/sci-chemistry/mpqc/mpqc-2.3.1.ebuild
new file mode 100644
index 000000000000..6472ecde16c9
--- /dev/null
+++ b/sci-chemistry/mpqc/mpqc-2.3.1.ebuild
@@ -0,0 +1,104 @@
+# Copyright 1999-2006 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/mpqc/mpqc-2.3.1.ebuild,v 1.1 2006/04/11 16:43:40 markusle Exp $
+
+inherit fortran
+
+DESCRIPTION="The Massively Parallel Quantum Chemistry Program"
+HOMEPAGE="http://www.mpqc.org/"
+SRC_URI="mirror://sourceforge/mpqc/${P}.tar.bz2"
+
+LICENSE="GPL-2"
+SLOT="0"
+# Should work on x86, amd64 and ppc, at least
+KEYWORDS="~amd64 ~ppc ~ppc64 ~x86"
+IUSE="doc threads tcltk"
+
+DEPEND="sys-devel/flex
+	virtual/blas
+	virtual/lapack
+	dev-lang/perl
+	>=sys-apps/sed-4
+	tcltk? ( dev-lang/tk )
+	doc? ( app-doc/doxygen
+		media-gfx/graphviz )"
+
+src_unpack() {
+	unpack ${A}
+	cd "${S}"
+
+	# do not install tkmolrender if not requested
+	if ! use tcltk; then
+		sed -e "s:.*/bin/molrender/tkmolrender.*::" \
+			-e "s:.*\$(INSTALLBINOPT) tkmolrender.*::" \
+			-e "s:/bin/rm -f tkmolrender::" \
+			-i "./src/bin/molrender/Makefile" \
+			|| die "failed to disable tkmolrender"
+	fi
+}
+
+
+src_compile() {
+	CFLAGS_SAVE=${CFLAGS}; CXXFLAGS_SAVE=${CXXFLAGS}
+	myconf="${myconf} --prefix=/usr"
+
+	# only shared will work on ppc64 - bug #62124
+	if use ppc64; then
+		myconf="${myconf} --enable-shared"
+	fi
+
+	econf \
+		$(use_enable threads) \
+		${myconf} || die "configure failed"
+
+	sed -i -e "s:^CFLAGS =.*$:CFLAGS=${CFLAGS_SAVE}:" \
+		-e "s:^FFLAGS =.*$:FFLAGS=${CFLAGS_SAVE}:" \
+		-e "s:^CXXFLAGS =.*$:CXXFLAGS=${CXXFLAGS_SAVE}:" \
+		lib/LocalMakefile
+	emake || die "emake failed"
+}
+
+
+src_test() {
+	cd "${S}"/src/bin/mpqc/validate
+
+	# we'll only run the small test set, since the
+	# medium and large ones take >10h and >24h on my
+	# 1.8Ghz P4M
+	make check0 || die "failed in test routines"
+}
+
+
+
+src_install() {
+	make installroot="${D}" install install_devel install_inc \
+		|| die "install failed"
+
+	dodoc CHANGES CITATION README || die "failed to install docs"
+
+	# make extended docs 
+	if use doc; then
+		cd "${S}"/doc
+		make all || die "failed to generate documentation"
+		doman man/man1/* && doman man/man3/* || \
+			die "failed to install man pages"
+		dohtml -r html/
+	fi
+}
+
+pkg_postinst() {
+	echo
+	einfo "MPQC can be picky with regard to compilation flags."
+	einfo "If during mpqc runs you have trouble converging or "
+	einfo "experience oscillations during SCF interations, "
+	einfo "consider recompiling with less aggressive CFLAGS/CXXFLAGS."
+	einfo "Particularly, replacing -march=pentium4 by -march=pentium3"
+	einfo "might help if you encounter problems with correlation "
+	einfo "consistent basis sets."
+	echo
+}
+
+
+
+
+