New version with lots of bugfixes

Package-Manager: portage-2.0.51.22-r3

diff --git a/sci-chemistry/mpqc/ChangeLog b/sci-chemistry/mpqc/ChangeLog
index c4254f1fbb8d54efde611a0f85bd731f46ac993d..3404d40ee2cbea92dfb2c81d80f6d8e0720b376c 100644 (file)
--- a/sci-chemistry/mpqc/ChangeLog
+++ b/sci-chemistry/mpqc/ChangeLog
@@ -1,6 +1,12 @@
 # ChangeLog for sci-chemistry/mpqc
 # Copyright 2002-2005 Gentoo Foundation; Distributed under the GPL v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/mpqc/ChangeLog,v 1.6 2005/07/08 05:21:12 spyderous Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/mpqc/ChangeLog,v 1.7 2005/11/20 02:49:59 markusle Exp $
+
+*mpqc-2.3.0 (20 Nov 2005)
+
+  20 Nov 2005; Markus Dittrich <markusle@gentoo.org> metadata.xml,
+  +mpqc-2.3.0.ebuild:
+  New version
 
   11 Jun 2005; Markus Rothe <corsair@gentoo.org> mpqc-2.2.3.ebuild:
   Added ~ppc64 and solved bug #62124: ppc64 needs --enable-shared

diff --git a/sci-chemistry/mpqc/Manifest b/sci-chemistry/mpqc/Manifest
index 358b5dfaa2bddc33f1a0096db7545c741f3f9e2d..bc5e6500e7d5fd7c8d12b2ae2a70e96725e6c2ed 100644 (file)
--- a/sci-chemistry/mpqc/Manifest
+++ b/sci-chemistry/mpqc/Manifest
@@ -1,6 +1,8 @@
-MD5 8c623e53daafa025137077c6b65815bd metadata.xml 156
-MD5 24db0883bcbfab2d305cab54f13cfb9e ChangeLog 2507
 MD5 e9d844071c64f7af1c83acc43ca9e81b mpqc-2.2.2.ebuild 1410
+MD5 70725b1ecefe1fa4c2b1fbf611612967 mpqc-2.3.0.ebuild 2722
 MD5 9e4726b21096a9de72c8f951fb17cc77 mpqc-2.2.3.ebuild 1466
+MD5 bf15de20f1a76d0d9ce4eb11bc936ed5 ChangeLog 2637
+MD5 df166a2ae1cb64196abc394d4fa522ed metadata.xml 272
 MD5 ef8f7cc3214e84dfd6bec6d38eacb3a6 files/digest-mpqc-2.2.2 129
 MD5 4a8b0c0ea1bc3bafc4302eceff353d0f files/digest-mpqc-2.2.3 131
+MD5 cdcd9f41ec0e4f8816b9fddf98827723 files/digest-mpqc-2.3.0 64

diff --git a/sci-chemistry/mpqc/files/digest-mpqc-2.3.0 b/sci-chemistry/mpqc/files/digest-mpqc-2.3.0
new file mode 100644 (file)
index 0000000..228a600
--- /dev/null
+++ b/sci-chemistry/mpqc/files/digest-mpqc-2.3.0
@@ -0,0 +1 @@
+MD5 91da0edb46e0416e730ae871b2ea57fa mpqc-2.3.0.tar.bz2 2446415

diff --git a/sci-chemistry/mpqc/metadata.xml b/sci-chemistry/mpqc/metadata.xml
index b229aec85b8f3ba91e4c79b34cc4c8485e2d6e49..f86602893b1c4e49b2bf3f820da754c61696297d 100644 (file)
--- a/sci-chemistry/mpqc/metadata.xml
+++ b/sci-chemistry/mpqc/metadata.xml
@@ -1,5 +1,9 @@
 <?xml version="1.0" encoding="UTF-8"?>
 <!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
 <pkgmetadata>
-<herd>sci</herd>
+    <maintainer>
+        <email>markusle@gentoo.org</email>
+        <name>Markus Dittrich</name>
+    </maintainer>
+       <herd>sci</herd>
 </pkgmetadata>

diff --git a/sci-chemistry/mpqc/mpqc-2.3.0.ebuild b/sci-chemistry/mpqc/mpqc-2.3.0.ebuild
new file mode 100644 (file)
index 0000000..0f913ce
--- /dev/null
+++ b/sci-chemistry/mpqc/mpqc-2.3.0.ebuild
@@ -0,0 +1,108 @@
+# Copyright 1999-2005 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 1.1 2005/11/20 02:49:59 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() {
+       sed -e "s:^prefix=.*$:prefix=${D}/usr:" \
+           -e "s:^datadir=/usr/share:datadir=${D}/usr/share:" \
+               -e "s:^scdatadir=/usr/share/mpqc/2.3.0:scdatadir=${D}/usr/share/${PN}/${PV}:" \
+               -i "lib/LocalMakefile"
+
+       dodoc CHANGES CITATION README || die "failed to install docs"
+
+       make install install_devel install_inc || die "install failed"
+
+       # 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
+}
+
+
+
+
+