From 33eae1d9eb1f41ac97af9ed1436bfc18f7bc91b2 Mon Sep 17 00:00:00 2001 From: Markus Dittrich Date: Sun, 20 Nov 2005 02:49:59 +0000 Subject: [PATCH] New version with lots of bugfixes Package-Manager: portage-2.0.51.22-r3 --- sci-chemistry/mpqc/ChangeLog | 8 +- sci-chemistry/mpqc/Manifest | 6 +- sci-chemistry/mpqc/files/digest-mpqc-2.3.0 | 1 + sci-chemistry/mpqc/metadata.xml | 6 +- sci-chemistry/mpqc/mpqc-2.3.0.ebuild | 108 +++++++++++++++++++++ 5 files changed, 125 insertions(+), 4 deletions(-) create mode 100644 sci-chemistry/mpqc/files/digest-mpqc-2.3.0 create mode 100644 sci-chemistry/mpqc/mpqc-2.3.0.ebuild diff --git a/sci-chemistry/mpqc/ChangeLog b/sci-chemistry/mpqc/ChangeLog index c4254f1fbb8d..3404d40ee2cb 100644 --- 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 metadata.xml, + +mpqc-2.3.0.ebuild: + New version 11 Jun 2005; Markus Rothe 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 358b5dfaa2bd..bc5e6500e7d5 100644 --- 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 index 000000000000..228a600a7c47 --- /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 b229aec85b8f..f86602893b1c 100644 --- a/sci-chemistry/mpqc/metadata.xml +++ b/sci-chemistry/mpqc/metadata.xml @@ -1,5 +1,9 @@ -sci + + markusle@gentoo.org + Markus Dittrich + + sci diff --git a/sci-chemistry/mpqc/mpqc-2.3.0.ebuild b/sci-chemistry/mpqc/mpqc-2.3.0.ebuild new file mode 100644 index 000000000000..0f913ce8735a --- /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 +} + + + + + -- 2.26.2