proj/gentoo: Initial commit

This commit represents a new era for Gentoo:
Storing the gentoo-x86 tree in Git, as converted from CVS.

This commit is the start of the NEW history.
Any historical data is intended to be grafted onto this point.

Creation process:
1. Take final CVS checkout snapshot
2. Remove ALL ChangeLog* files
3. Transform all Manifests to thin
4. Remove empty Manifests
5. Convert all stale $Header$/$Id$ CVS keywords to non-expanded Git $Id$
5.1. Do not touch files with -kb/-ko keyword flags.

Signed-off-by: Robin H. Johnson <robbat2@gentoo.org>
X-Thanks: Alec Warner <antarus@gentoo.org> - did the GSoC 2006 migration tests
X-Thanks: Robin H. Johnson <robbat2@gentoo.org> - infra guy, herding this project
X-Thanks: Nguyen Thai Ngoc Duy <pclouds@gentoo.org> - Former Gentoo developer, wrote Git features for the migration
X-Thanks: Brian Harring <ferringb@gentoo.org> - wrote much python to improve cvs2svn
X-Thanks: Rich Freeman <rich0@gentoo.org> - validation scripts
X-Thanks: Patrick Lauer <patrick@gentoo.org> - Gentoo dev, running new 2014 work in migration
X-Thanks: Michał Górny <mgorny@gentoo.org> - scripts, QA, nagging
X-Thanks: All of other Gentoo developers - many ideas and lots of paint on the bikeshed

9 files changed, 566 insertions, 0 deletions

diff --git a/sci-chemistry/mpqc/Manifest b/sci-chemistry/mpqc/Manifest
new file mode 100644
index 000000000000..4f7c28d17b0f
--- /dev/null
+++ b/sci-chemistry/mpqc/Manifest
@@ -0,0 +1 @@
+DIST mpqc-2.3.1.tar.bz2 2521392 SHA256 18f162ca9cb8b3b05372b0ec3d02b4b8a4a7aabfc7b2abead350ddef8f048ecc SHA512 34f24f72c6c0024e72d47c7fd17927ca2a88020b30d22a791954fbc933f67ed6dd6741ee8a80ddd4fdb007f1a357b5f5ea7fc284cab85474bf60e9f29aaaa747 WHIRLPOOL 504e5be36673b85494866b8a09588964dd9b352208c4d08a1365cbc06b39dfe91dc6050a0e16cbd713b43b3e92d86cbe40f53a44a644f224e84340dd065e54ab
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..a917c0aaff70
--- /dev/null
+++ b/sci-chemistry/mpqc/files/mpqc-2.3.1-as-needed.patch
@@ -0,0 +1,163 @@
+--- 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 +48,12 @@
+ 
+ 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/libSCdft.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)
+--- mpqc-2.3.1.orig/src/lib/chemistry/qc/Makefile.orig	2010-06-18 18:09:58.192621760 +0000
++++ mpqc-2.3.1/src/lib/chemistry/qc/Makefile	2010-06-18 18:10:10.350261767 +0000
+@@ -33,7 +33,7 @@
+ include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile
+ include $(TOPDIR)/lib/Makedirlist
+ 
+-SUBDIRS = basis oint3 intv3 wfn scf dft mbpt
++SUBDIRS = basis oint3 intv3 dft wfn scf mbpt
+ ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_QC_PSI),yes)
+ SUBDIRS := $(SUBDIRS) psi
+ endif
diff --git a/sci-chemistry/mpqc/files/mpqc-2.3.1-blas.patch b/sci-chemistry/mpqc/files/mpqc-2.3.1-blas.patch
new file mode 100644
index 000000000000..b99c82fb71da
--- /dev/null
+++ b/sci-chemistry/mpqc/files/mpqc-2.3.1-blas.patch
@@ -0,0 +1,55 @@
+ configure.in |   36 +++---------------------------------
+ 1 files changed, 3 insertions(+), 33 deletions(-)
+
+diff --git a/configure.in b/configure.in
+index ee82977..caae1f9 100644
+--- a/configure.in
++++ b/configure.in
+@@ -1487,44 +1487,14 @@ AC_LANG_CPLUSPLUS
+ LIBSSAV="$LIBS"
+ LIBS="$LIBSSAV $FLIBS"
+ 
+-LIBBLAS=""
+-F77_DGEMM=`$PERL $srcdir/bin/mkf77sym.pl.in -method $F77_SYMBOLS DAXPY`
+-AC_CHECK_FUNC($F77_DGEMM,HAVE_BLAS=yes,[
+-  AC_CHECK_LIB(essl,$F77_DGEMM,[HAVE_BLAS=yes;LIBBLAS="-lessl"],
+-    AC_CHECK_LIB(blas,$F77_DGEMM,[HAVE_BLAS=yes;LIBBLAS="-lblas"])
+-  )]
+-)
+-if test X$HAVE_BLAS != Xyes; then
+-  LIBSSAV2="$LIBS"
+-  LIBS="-latlas $LIBS"
+-  AC_CHECK_LIB(f77blas,$F77_DGEMM,[HAVE_BLAS=yes;LIBBLAS="-lf77blas -latlas"],
+-               LIBS="$LIBSSAV2")
+-fi
+-AC_SUBST(HAVE_BLAS)
+-if test X$HAVE_BLAS != Xyes; then
+-  echo "WARNING: Could not link to the BLAS library.  It can be obtained at"
+-  echo "http://www.netlib.org/blas.  Use --with-libdirs and/or --with-libs"
+-  echo "to specify the name of the library."
+-  AC_MSG_ERROR([BLAS is required to complete the build])
+-fi
++PKG_CHECK_MODULES([BLAS], [blas], [LIBBLAS="${BLAS_LIBS}"])
+ 
+ LIBS="$LIBSSAV $LIBBLAS $FLIBS"
+ 
+-LIBLAPACK=""
+-F77_DGESVD=`$PERL $srcdir/bin/mkf77sym.pl.in -method $F77_SYMBOLS DGESVD`
+-AC_CHECK_FUNC($F77_DGESVD,HAVE_LAPACK=yes,[
+-  AC_CHECK_LIB(lapack,$F77_DGESVD,[HAVE_LAPACK=yes;LIBLAPACK="-llapack"]
+-  )]
+-)
+-AC_SUBST(HAVE_LAPACK)
+-if test X$HAVE_LAPACK != Xyes; then
+-  echo "Could not link to the LAPACK library.  It can be obtained at"
+-  echo "http://www.netlib.org/lapack.  Use --with-libdirs and/or --with-libs"
+-  echo "to specify the name of the library."
+-  AC_MSG_ERROR([LAPACK is required to complete the build])
+-fi
++PKG_CHECK_MODULES([LAPACK], [lapack], [LIBLAPACK="${LAPACK_LIBS}"])
+ 
+ FLIBS="$LIBLAPACK $LIBBLAS $FLIBS"
++
+ AC_LANG_RESTORE
+ 
+ dnl ----------- check for Scalable BLAS library --------------
diff --git a/sci-chemistry/mpqc/files/mpqc-2.3.1-respect-ldflags.patch b/sci-chemistry/mpqc/files/mpqc-2.3.1-respect-ldflags.patch
new file mode 100644
index 000000000000..c38c9579ddde
--- /dev/null
+++ b/sci-chemistry/mpqc/files/mpqc-2.3.1-respect-ldflags.patch
@@ -0,0 +1,25 @@
+--- mpqc-2.3.1.orig/configure.in	2006-03-22 19:04:54.000000000 +0100
++++ mpqc-2.3.1/configure.in	2010-02-13 17:46:19.545557872 +0100
+@@ -10,6 +10,8 @@
+ AC_CONFIG_HEADER(src/lib/scconfig.h)
+ AC_CONFIG_AUX_DIR(bin)
+ 
++m4_include([lib/autoconf/cca.m4])
++m4_include([lib/autoconf/acinclude.m4])
+ AC_CANONICAL_SYSTEM
+ 
+ AC_DEFINE_UNQUOTED(HOST_ARCH, "$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/metadata.xml b/sci-chemistry/mpqc/metadata.xml
new file mode 100644
index 000000000000..6526df6225a9
--- /dev/null
+++ b/sci-chemistry/mpqc/metadata.xml
@@ -0,0 +1,8 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
+<pkgmetadata>
+  <herd>sci-chemistry</herd>
+  <upstream>
+    <remote-id type="sourceforge">mpqc</remote-id>
+  </upstream>
+</pkgmetadata>
diff --git a/sci-chemistry/mpqc/mpqc-2.3.1-r1.ebuild b/sci-chemistry/mpqc/mpqc-2.3.1-r1.ebuild
new file mode 100644
index 000000000000..3eb6e335be7f
--- /dev/null
+++ b/sci-chemistry/mpqc/mpqc-2.3.1-r1.ebuild
@@ -0,0 +1,93 @@
+# Copyright 1999-2013 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Id$
+
+DESCRIPTION="The Massively Parallel Quantum Chemistry Program"
+HOMEPAGE="http://www.mpqc.org/"
+SRC_URI="mirror://sourceforge/mpqc/${P}.tar.bz2"
+
+LICENSE="GPL-2"
+SLOT="0"
+KEYWORDS="amd64 ppc ppc64 x86"
+IUSE="doc threads tk"
+
+RDEPEND="
+	virtual/blas
+	virtual/lapack
+	tk? ( dev-lang/tk )"
+DEPEND="${RDEPEND}
+	dev-lang/perl
+	sys-devel/flex
+	sys-apps/sed
+	virtual/pkgconfig
+	doc? (
+		app-doc/doxygen
+		media-gfx/graphviz )"
+
+src_unpack() {
+	unpack ${A}
+	cd "${S}"
+
+	# 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
+}
+
+src_compile() {
+	# Only shared will work on ppc64 - bug #62124
+	# But we always want shared libraries
+	econf \
+		$(use_enable threads) \
+		--enable-shared \
+		${myconf}
+
+	sed \
+		-e "s:^CFLAGS =.*$:CFLAGS=${CFLAGS}:" \
+		-e "s:^FFLAGS =.*$:FFLAGS=${FFLAGS:- -O2}:" \
+		-e "s:^CXXFLAGS =.*$:CXXFLAGS=${CXXFLAGS}:" \
+		lib/LocalMakefile
+	emake || die "emake failed"
+}
+
+src_test() {
+	cd "${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
+	emake -j1 check0 || die "failed in test routines"
+}
+
+src_install() {
+	emake -j1 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
+		emake -j1 all || die "failed to generate documentation"
+		doman man/man1/* 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
+}
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..0ce954f73374
--- /dev/null
+++ b/sci-chemistry/mpqc/mpqc-2.3.1-r2.ebuild
@@ -0,0 +1,103 @@
+# Copyright 1999-2013 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Id$
+
+EAPI=2
+
+inherit autotools eutils toolchain-funcs
+
+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
+	virtual/pkgconfig
+	doc? (
+		app-doc/doxygen
+		media-gfx/graphviz )"
+
+src_prepare() {
+	epatch \
+		"${FILESDIR}"/${P}-as-needed.patch \
+		"${FILESDIR}"/${P}-respect-ldflags.patch \
+		"${FILESDIR}"/${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() {
+	tc-export CC CXX
+	if use mpi; then
+		export CC=mpicc
+		export CXX=mpicxx
+	fi
+	econf \
+		$(use_enable threads) \
+		$(use_enable mpi parallel) \
+		--enable-shared \
+		${myconf}
+
+	sed \
+		-e "s:^CFLAGS =.*$: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
+	emake -j1 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
+		emake -j1 all || die "failed to generate documentation"
+		doman man/man1/* 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
+}
diff --git a/sci-chemistry/mpqc/mpqc-2.3.1-r3.ebuild b/sci-chemistry/mpqc/mpqc-2.3.1-r3.ebuild
new file mode 100644
index 000000000000..d457ffebfc72
--- /dev/null
+++ b/sci-chemistry/mpqc/mpqc-2.3.1-r3.ebuild
@@ -0,0 +1,107 @@
+# Copyright 1999-2013 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Id$
+
+EAPI=4
+
+AUTOTOOLS_AUTORECONF=yes
+
+inherit autotools-utils toolchain-funcs
+
+DESCRIPTION="The Massively Parallel Quantum Chemistry Program"
+HOMEPAGE="http://www.mpqc.org/"
+SRC_URI="mirror://sourceforge/mpqc/${P}.tar.bz2"
+
+LICENSE="GPL-2"
+SLOT="0"
+KEYWORDS="amd64 ppc ppc64 x86"
+IUSE="doc mpi threads static-libs tk"
+
+RDEPEND="
+	virtual/blas
+	virtual/lapack
+	mpi? ( virtual/mpi[cxx] )
+	tk? ( dev-lang/tk )"
+DEPEND="${RDEPEND}
+	dev-lang/perl
+	sys-devel/flex
+	sys-apps/sed
+	virtual/pkgconfig
+	doc? (
+		app-doc/doxygen
+		media-gfx/graphviz )"
+
+PATCHES=(
+		"${FILESDIR}"/${P}-as-needed.patch
+		"${FILESDIR}"/${P}-respect-ldflags.patch
+		"${FILESDIR}"/${P}-test-failure-hack.patch
+		"${FILESDIR}"/${P}-blas.patch
+	)
+
+AUTOTOOLS_IN_SOURCE_BUILD=1
+
+DOCS=(CHANGES CITATION README)
+
+src_prepare() {
+	# 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
+	autotools-utils_src_prepare
+}
+
+src_configure() {
+	tc-export CC CXX
+	if use mpi; then
+		export CC=mpicc
+		export CXX=mpicxx
+	fi
+	local myeconfargs=(
+		$(use_enable threads)
+		$(use_enable mpi parallel) )
+
+	autotools-utils_src_configure
+	sed \
+		-e "s:^CFLAGS =.*$:CFLAGS=${CFLAGS}:" \
+		-e "s:^FFLAGS =.*$:FFLAGS=${FFLAGS:- -O2}:" \
+		-e "s:^CXXFLAGS =.*$:CXXFLAGS=${CXXFLAGS}:" \
+		-i lib/LocalMakefile || die
+}
+
+src_test() {
+	cd "${AUTOTOOLS_BUILD_DIR}"/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
+	emake -j1 check1
+}
+
+src_install() {
+	autotools-utils_src_install installroot="${D}" install install_devel install_inc
+
+	# make extended docs
+	if use doc; then
+		cd "${AUTOTOOLS_BUILD_DIR}"/doc
+		emake -j1 all
+		doman man/man1/* man/man3/*
+		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
+}