diff options
| -rw-r--r-- | sci-chemistry/mpqc/ChangeLog | 13 | ||||
| -rw-r--r-- | sci-chemistry/mpqc/Manifest | 16 | ||||
| -rw-r--r-- | sci-chemistry/mpqc/files/mpqc-2.3.1-as-needed.patch | 151 | ||||
| -rw-r--r-- | sci-chemistry/mpqc/files/mpqc-2.3.1-respect-ldflags.patch | 25 | ||||
| -rw-r--r-- | sci-chemistry/mpqc/files/mpqc-2.3.1-test-failure-hack.patch | 11 | ||||
| -rw-r--r-- | sci-chemistry/mpqc/mpqc-2.3.1-r2.ebuild | 98 |
6 files changed, 311 insertions, 3 deletions
diff --git a/sci-chemistry/mpqc/ChangeLog b/sci-chemistry/mpqc/ChangeLog index 6969d9a646ed..e7a58839a54f 100644 --- a/sci-chemistry/mpqc/ChangeLog +++ b/sci-chemistry/mpqc/ChangeLog @@ -1,6 +1,15 @@ # 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 1.17 2006/10/05 13:36:54 dberkholz Exp $ +# Copyright 1999-2010 Gentoo Foundation; Distributed under the GPL v2 +# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/mpqc/ChangeLog,v 1.18 2010/05/23 10:40:50 jlec Exp $ + +*mpqc-2.3.1-r2 (23 May 2010) + + 23 May 2010; Justin Lecher <jlec@gentoo.org> mpqc-2.3.1-r1.ebuild, + +mpqc-2.3.1-r2.ebuild, +files/mpqc-2.3.1-as-needed.patch, + +files/mpqc-2.3.1-respect-ldflags.patch, + +files/mpqc-2.3.1-test-failure-hack.patch: + Fix for bug 248345, as-needed related, thanks Kacper Kowalik (Xarthisius) + for preparing the patches 05 Oct 2006; Donnie Berkholz <dberkholz@gentoo.org>; -mpqc-2.2.2.ebuild, -mpqc-2.2.3.ebuild, -mpqc-2.3.0.ebuild, -mpqc-2.3.1.ebuild: diff --git a/sci-chemistry/mpqc/Manifest b/sci-chemistry/mpqc/Manifest index bc6595eb7076..8be55a99fcf2 100644 --- a/sci-chemistry/mpqc/Manifest +++ b/sci-chemistry/mpqc/Manifest @@ -1,4 +1,18 @@ +-----BEGIN PGP SIGNED MESSAGE----- +Hash: SHA1 + +AUX mpqc-2.3.1-as-needed.patch 5612 RMD160 7ee0d350f43a2efa2b95d84cf1e6465052c80064 SHA1 1c4e4387749a1cbf5984aeff0c3f67caccd0e8a3 SHA256 01eab253e1ad7b9be0802f5d9df7a316e9685e68da224f5c22abdf5ec53859da +AUX mpqc-2.3.1-respect-ldflags.patch 666 RMD160 20c262d37a81ccf1d4bbd8fadcbb57d0051d8197 SHA1 39c6015c2204b3247341df420bda5d10d8458b72 SHA256 3f50b2e3a0038b7d4fc8f98eb375f794f37164a69edf6d7a767b0146e20481ca +AUX mpqc-2.3.1-test-failure-hack.patch 543 RMD160 101aa46ca5a0d823baacfa4ee27fc8dd5bca231c SHA1 d33eb79e9342029c9ad51bd4c5544ddfafb559e2 SHA256 af5ae5f76916cbfe1a94981f94a30b373188de60ea19cc3d677d82c71412e503 DIST mpqc-2.3.1.tar.bz2 2521392 RMD160 0e3b395e9ed663b9c3de120fb4f5a00bc40c7e0f SHA1 f89fcbe6e07e90abe02fc21dbce045a2a749f65d SHA256 18f162ca9cb8b3b05372b0ec3d02b4b8a4a7aabfc7b2abead350ddef8f048ecc EBUILD mpqc-2.3.1-r1.ebuild 2442 RMD160 7a0a2df4f1b9b6bc97635e36d269593a1cd2a78d SHA1 9d493d65f856f2468d95082287a3c131b1e77a6c SHA256 809ab551eaed5f722fd7b85e6e5fadd9161b05201cc0a98b0e682dc7d3daeec3 -MISC ChangeLog 4305 RMD160 9e1158904c13eab2191c6662a63e70125c49786d SHA1 2c31059270f8569766d97a9a9ee29213f880bd3c SHA256 7e17bd691baee971362472c5bae7c96804a677516c6475b98b18b718d74eacc8 +EBUILD mpqc-2.3.1-r2.ebuild 2583 RMD160 5fd75c1d2bc11578f8f4972f6937e94103708277 SHA1 87a5e18f56e5f56d2caa1b61641ef494a03bad75 SHA256 f7c55c82f6f7d940e1b30960a309eadc24bb381407729d54deb2e87a6bbcfb14 +MISC ChangeLog 4652 RMD160 c25616d9f45365b46c02e7b3d66f84ed7ef648b5 SHA1 f1b4f73b3e4cc6b5cb974f88c4fa019bd47376c6 SHA256 5c74767e6ba1b247277f7dc8269dc0b5d5d7c0c561552b811221988d2b23ceed MISC metadata.xml 282 RMD160 539a53475b01291eadb86c8c53a0fbc02b4a34d4 SHA1 7f42dcea44641b8a77ab9644791344ec6ed6c327 SHA256 3c1785eb4ab63774ed3a6b1bddd602ef24cd6795f690bb3289d5a980bca06349 +-----BEGIN PGP SIGNATURE----- +Version: GnuPG v2.0.14 (GNU/Linux) + +iEYEARECAAYFAkv5BjgACgkQgAnW8HDreRboOQCbBZIREzd+7vAEdnKCva23pxi5 +EHsAoJFYrF2ftelPgMOwTwJBhNbx6XQp +=KhKY +-----END PGP SIGNATURE----- diff --git a/sci-chemistry/mpqc/files/mpqc-2.3.1-as-needed.patch b/sci-chemistry/mpqc/files/mpqc-2.3.1-as-needed.patch new file mode 100644 index 000000000000..ce9defbdebad --- /dev/null +++ b/sci-chemistry/mpqc/files/mpqc-2.3.1-as-needed.patch @@ -0,0 +1,151 @@ +--- mpqc-2.3.1.orig/src/lib/chemistry/molecule/Makefile 2005-05-26 08:00:29.000000000 +0200 ++++ mpqc-2.3.1/src/lib/chemistry/molecule/Makefile 2010-02-13 14:28:46.514285918 +0100 +@@ -66,6 +66,12 @@ + interface:: $(DEPENDINCLUDE) + + LIBS = $(shell $(LISTLIBS) $(INCLUDE) $(SRCDIR)/LIBS.h) ++LIBADD = $(SRCDIR)/$(TOPDIR)/lib/libSCcontainer.la \ ++ $(SRCDIR)/$(TOPDIR)/lib/libSCclass.la \ ++ $(SRCDIR)/$(TOPDIR)/lib/libSCkeyval.la \ ++ $(SRCDIR)/$(TOPDIR)/lib/libSCoptimize.la \ ++ $(SRCDIR)/$(TOPDIR)/lib/libSCscmat.la \ ++ $(SRCDIR)/$(TOPDIR)/lib/libSCsymmetry.la + + LD = $(CXX) + +--- mpqc-2.3.1.orig/src/lib/chemistry/qc/wfn/Makefile 2004-06-12 06:50:35.000000000 +0200 ++++ mpqc-2.3.1/src/lib/chemistry/qc/wfn/Makefile 2010-02-13 14:20:06.911896080 +0100 +@@ -48,6 +48,11 @@ + + LIBS = $(shell $(LISTLIBS) $(INCLUDE) $(SRCDIR)/../dft/LIBS.h) + ++LIBADD = $(SRCDIR)/$(TOPDIR)/lib/libSCisosurf.la \ ++ $(SRCDIR)/$(TOPDIR)/lib/libSCsolvent.la \ ++ $(SRCDIR)/$(TOPDIR)/lib/libSCbasis.la \ ++ $(SRCDIR)/$(TOPDIR)/lib/libSCintv3.la ++ + wfntest:: wfntest.$(OBJSUF) $(LIBS) + $(LTLINK) $(CXX) $(LDFLAGS) -o wfntest $^ $(SYSLIBS) $(LTLINKBINOPTS) + +--- mpqc-2.3.1.orig/src/lib/chemistry/qc/intv3/Makefile 2002-04-04 01:08:04.000000000 +0200 ++++ mpqc-2.3.1/src/lib/chemistry/qc/intv3/Makefile 2010-02-13 14:04:15.393432311 +0100 +@@ -52,6 +52,8 @@ + LIBOBJ = $(LIBSRC:%.c=%.$(OBJSUF)) + LIBOBJ := $(LIBOBJ:%.cc=%.$(OBJSUF)) + ++LIBADD = $(SRCDIR)/$(TOPDIR)/lib/libSCoint3.la ++ + DISTFILES = $(TESTCSRC) $(INC) atoms.sgen Makefile LIBS.h + + DEPENDINCLUDE = $(INC) $(GENINC) $(SGENINC) +--- mpqc-2.3.1.orig/src/lib/chemistry/qc/mbpt/Makefile 2005-07-07 17:54:05.000000000 +0200 ++++ mpqc-2.3.1/src/lib/chemistry/qc/mbpt/Makefile 2010-02-13 14:12:38.975370147 +0100 +@@ -44,6 +44,7 @@ + CSRCS = bzerofast.c + + LIBOBJ= $(CXXSRCS:%.cc=%.$(OBJSUF)) $(CSRCS:%.c=%.$(OBJSUF)) ++LIBADD= $(SRCDIR)/$(TOPDIR)/lib/libSCsymmetry.la + + default:: $(DEPENDINCLUDE) + +--- mpqc-2.3.1.orig/src/lib/chemistry/qc/basis/Makefile 2004-02-11 01:24:43.000000000 +0100 ++++ mpqc-2.3.1/src/lib/chemistry/qc/basis/Makefile 2010-02-13 14:04:15.395432868 +0100 +@@ -59,6 +59,7 @@ + DISTFILES = $(CXXSRC) $(INC) Makefile $(TESTSRC) $(TESTFILES) + + LIBOBJ= $(CXXSRC:%.cc=%.$(OBJSUF)) ++LIBADD = $(SYSLIBS) + + default:: $(DEPENDINCLUDE) + +--- mpqc-2.3.1.orig/src/lib/math/scmat/Makefile 2003-09-16 17:07:03.000000000 +0200 ++++ mpqc-2.3.1/src/lib/math/scmat/Makefile 2010-02-13 14:27:36.028370446 +0100 +@@ -75,6 +75,8 @@ + DISTFILES = $(CXXSRC) $(INC) scmat.h $(WEBSRC) Makefile LIBS.h \ + $(TESTSRC) $(TESTFILES) + ++LIBADD = $(SRCDIR)/$(TOPDIR)/lib/libSCgroup.la $(SYSLIBS) ++ + LIBS = $(shell $(LISTLIBS) $(INCLUDE) $(SRCDIR)/LIBS.h) + + matrixtest: +--- mpqc-2.3.1.orig/src/lib/util/class/Makefile 2005-05-26 08:00:49.000000000 +0200 ++++ mpqc-2.3.1/src/lib/util/class/Makefile 2010-02-13 14:04:15.396433004 +0100 +@@ -41,6 +41,7 @@ + + BIN_OR_LIB = LIB + TARGET_TO_MAKE = libSCclass ++LIBADD = $(SYSLIBS) + + TESTCXXSRC = classtest.cc scextest.cc + DISTFILES = $(CXXSRC) $(INC) Makefile LIBS.h $(TESTCXXSRC) +--- mpqc-2.3.1.orig/src/lib/util/state/Makefile 2005-05-26 08:00:51.000000000 +0200 ++++ mpqc-2.3.1/src/lib/util/state/Makefile 2010-02-13 14:22:06.302369965 +0100 +@@ -50,6 +50,7 @@ + + BIN_OR_LIB = LIB + TARGET_TO_MAKE = libSCstate ++LIBADD = $(SRCDIR)/$(TOPDIR)/lib/libSCkeyval.la + + default:: $(DEPENDINCLUDE) + +--- mpqc-2.3.1.orig/src/lib/util/group/Makefile 2005-07-30 02:30:18.000000000 +0200 ++++ mpqc-2.3.1/src/lib/util/group/Makefile 2010-02-13 14:21:38.582370124 +0100 +@@ -61,6 +61,7 @@ + + BIN_OR_LIB = LIB + TARGET_TO_MAKE = libSCgroup ++LIBADD = $(SRCDIR)/$(TOPDIR)/lib/libSCkeyval.la + + TESTCXXSRC = pooltest.cc messtest.cc rnglocktest.cc thrtest.cc prttest.cc + DISTFILES = $(REQUIREDCXXSRC) $(OPTIONALCXXSRC) $(INC) \ +--- mpqc-2.3.1.orig/src/lib/util/Makefile 2001-08-07 00:29:56.000000000 +0200 ++++ mpqc-2.3.1/src/lib/util/Makefile 2010-02-13 14:40:23.611369920 +0100 +@@ -5,7 +5,7 @@ + + include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile + +-SUBDIRS = options ref container class state misc keyval group render ++SUBDIRS = options keyval ref container class state misc group render + + include $(SRCDIR)/$(TOPDIR)/lib/GlobalSubDirs + +--- mpqc-2.3.1.orig/lib/GlobalRules 2010-02-13 19:47:19.019432588 +0100 ++++ mpqc-2.3.1/lib/GlobalRules 2010-02-13 19:47:57.760370198 +0100 +@@ -75,7 +75,7 @@ + $(RANLIB) $@ + + $(TOPDIR)/lib/$(TARGET_TO_MAKE).la: $(LIBOBJ) +- $(LTLINK) $(CXX) -o $@ $^ $(wildcard $(TMPLREPO)/*.o) $(LTLINKLIBOPTS) ++ $(LTLINK) $(CXX) $(LDFLAGS) -o $@ $^ $(wildcard $(TMPLREPO)/*.o) $(LTLINKLIBOPTS) $(LIBADD) + + else + +@@ -104,7 +104,7 @@ + endif + + $(TOPDIR)/lib/$(TARGET_TO_MAKE).la: $(LIBOBJ) +- $(LTLINK) $(CXX) -o $@ $^ $(LTLINKLIBOPTS) ++ $(LTLINK) $(CXX) $(LDFLAGS) -o $@ $^ $(LTLINKLIBOPTS) $(LIBADD) + + endif + +--- mpqc-2.3.1.orig/doc/devsamp/Makefile 2004-04-28 22:45:14.000000000 +0200 ++++ mpqc-2.3.1/doc/devsamp/Makefile 2010-02-13 19:58:56.958452043 +0100 +@@ -9,4 +9,4 @@ + LTLINKBINOPTS := $(shell $(SCCONFIG) --ltlinkbinopts) + + mp2: mp2.o +- $(LTLINK) $(CXX) $(CXXFLAGS) -o $@ $^ -L$(LIBDIR) -lmpqc $(LIBS) $(LTLINKBINOPTS) ++ $(LTLINK) $(CXX) $(LDFLAGS) $(CXXFLAGS) -o $@ $^ -L$(LIBDIR) -lmpqc $(LIBS) $(LTLINKBINOPTS) +--- mpqc-2.3.1.orig/src/bin/mpqc/Makefile 2005-07-28 18:57:47.000000000 +0200 ++++ mpqc-2.3.1/src/bin/mpqc/Makefile 2010-02-13 19:57:40.484216235 +0100 +@@ -82,7 +82,7 @@ + $(RANLIB) $@ + + $(TOPDIR)/lib/libmpqc.la: $(BINOBJ) +- $(LTLINK) $(CXX) -o $@ $^ $(LTLINKLIBOPTS) ++ $(LTLINK) $(CXX) $(LDFLAGS) -o $@ $^ $(LTLINKLIBOPTS) + + install_devel:: $(TOPDIR)/lib/libmpqc.$(LIBSUF) + $(INSTALL) $(INSTALLDIROPT) $(installroot)$(libdir) diff --git a/sci-chemistry/mpqc/files/mpqc-2.3.1-respect-ldflags.patch b/sci-chemistry/mpqc/files/mpqc-2.3.1-respect-ldflags.patch new file mode 100644 index 000000000000..c38c9579ddde --- /dev/null +++ b/sci-chemistry/mpqc/files/mpqc-2.3.1-respect-ldflags.patch @@ -0,0 +1,25 @@ +--- mpqc-2.3.1.orig/configure.in 2006-03-22 19:04:54.000000000 +0100 ++++ mpqc-2.3.1/configure.in 2010-02-13 17:46:19.545557872 +0100 +@@ -10,6 +10,8 @@ + AC_CONFIG_HEADER(src/lib/scconfig.h) + AC_CONFIG_AUX_DIR(bin) + ++m4_include([lib/autoconf/cca.m4]) ++m4_include([lib/autoconf/acinclude.m4]) + AC_CANONICAL_SYSTEM + + AC_DEFINE_UNQUOTED(HOST_ARCH, "$host") +@@ -473,12 +473,10 @@ + echo Using FORTRAN runtime libraries: $withval + ) + +-LDFLAGS= +-LIBDIRS= + AC_ARG_WITH(libdirs, + [ --with-libdirs Specifies library directories (-Ldir1 -Ldir2).], + LIBDIRS=$withval +-LDFLAGS=$withval ++LDFLAGS="$LDFLAGS $withval" + echo Using extra library directories: $withval + ) + diff --git a/sci-chemistry/mpqc/files/mpqc-2.3.1-test-failure-hack.patch b/sci-chemistry/mpqc/files/mpqc-2.3.1-test-failure-hack.patch new file mode 100644 index 000000000000..91fcc30d0d90 --- /dev/null +++ b/sci-chemistry/mpqc/files/mpqc-2.3.1-test-failure-hack.patch @@ -0,0 +1,11 @@ +--- mpqc-2.3.1.orig/src/bin/mpqc/validate/Makefile 2006-03-22 19:03:51.000000000 +0100 ++++ mpqc-2.3.1/src/bin/mpqc/validate/Makefile 2010-02-13 20:26:12.496370219 +0100 +@@ -52,7 +52,7 @@ + # Also need to see if --mpqc was specified. If not, then add + # --mpqc ../../mpqc. + ifeq ($(filter --mpqc%, $(ALL_MPQCRUN_ARGS)),) +-ALL_MPQCRUN_ARGS:=--mpqc ../../mpqc $(ALL_MPQCRUN_ARGS) ++ALL_MPQCRUN_ARGS:=--mpqc "LD_LIBRARY_PATH=\"../../../../../lib/.libs/\" ../../mpqc" $(ALL_MPQCRUN_ARGS) + endif + + ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_QC_MBPTR12),yes) diff --git a/sci-chemistry/mpqc/mpqc-2.3.1-r2.ebuild b/sci-chemistry/mpqc/mpqc-2.3.1-r2.ebuild new file mode 100644 index 000000000000..d84b0783ee5f --- /dev/null +++ b/sci-chemistry/mpqc/mpqc-2.3.1-r2.ebuild @@ -0,0 +1,98 @@ +# Copyright 1999-2010 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-r2.ebuild,v 1.1 2010/05/23 10:40:50 jlec Exp $ + +EAPI=2 + +inherit autotools eutils fortran + +DESCRIPTION="The Massively Parallel Quantum Chemistry Program" +HOMEPAGE="http://www.mpqc.org/" +SRC_URI="mirror://sourceforge/mpqc/${P}.tar.bz2" + +LICENSE="GPL-2" +SLOT="0" +KEYWORDS="~amd64 ~ppc ~ppc64 ~x86" +IUSE="doc mpi threads tk" + +RDEPEND=" + virtual/blas + virtual/lapack + mpi? ( virtual/mpi[cxx] ) + tk? ( dev-lang/tk )" +DEPEND="${RDEPEND} + dev-lang/perl + sys-devel/flex + >=sys-apps/sed-4 + doc? ( app-doc/doxygen + media-gfx/graphviz )" + +src_prepare() { + epatch "${FILESDIR}/${P}-as-needed.patch" + epatch "${FILESDIR}/${P}-respect-ldflags.patch" + # it's a nasty workaround rather than patch + epatch "${FILESDIR}/${P}-test-failure-hack.patch" + # do not install tkmolrender if not requested + if ! use tk; 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 + eautoreconf +} + +src_configure() { + if use mpi; then + export CC=mpicc + export CXX=mpicxx + fi + econf \ + $(use_enable threads) \ + $(use_enable mpi parallel) \ + --enable-shared \ + ${myconf} + + sed -i -e "s:^CFLAGS =.*$:CFLAGS=${CFLAGS}:" \ + -e "s:^FFLAGS =.*$:FFLAGS=${FFLAGS:- -O2}:" \ + -e "s:^CXXFLAGS =.*$:CXXFLAGS=${CXXFLAGS}:" \ + lib/LocalMakefile +} + +src_test() { + cd "${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() { + emake 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 +} |