From 46c62a0505231ca6c8100e38a8a857f35edaab64 Mon Sep 17 00:00:00 2001 From: Justin Lecher Date: Thu, 24 Jun 2010 21:08:01 +0000 Subject: Version Bump, #279566 Package-Manager: portage-2.2_rc67/cvs/Linux x86_64 --- sci-chemistry/psi/ChangeLog | 9 +- sci-chemistry/psi/files/3.4.0-destdir.patch | 41 +++ .../psi/files/3.4.0-dont-build-libint.patch | 13 + sci-chemistry/psi/files/3.4.0-gcc-4.3.patch | 293 +++++++++++++++++++++ .../psi/files/psi-3.4.0-parallel-make.patch | 19 ++ sci-chemistry/psi/psi-3.4.0.ebuild | 71 +++++ 6 files changed, 445 insertions(+), 1 deletion(-) create mode 100644 sci-chemistry/psi/files/3.4.0-destdir.patch create mode 100644 sci-chemistry/psi/files/3.4.0-dont-build-libint.patch create mode 100644 sci-chemistry/psi/files/3.4.0-gcc-4.3.patch create mode 100644 sci-chemistry/psi/files/psi-3.4.0-parallel-make.patch create mode 100644 sci-chemistry/psi/psi-3.4.0.ebuild (limited to 'sci-chemistry/psi') diff --git a/sci-chemistry/psi/ChangeLog b/sci-chemistry/psi/ChangeLog index 1d54fe968846..e470b737ad35 100644 --- a/sci-chemistry/psi/ChangeLog +++ b/sci-chemistry/psi/ChangeLog @@ -1,6 +1,13 @@ # ChangeLog for sci-chemistry/psi # Copyright 1999-2010 Gentoo Foundation; Distributed under the GPL v2 -# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/psi/ChangeLog,v 1.11 2010/02/26 02:44:04 markusle Exp $ +# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/psi/ChangeLog,v 1.12 2010/06/24 21:08:01 jlec Exp $ + +*psi-3.4.0 (24 Jun 2010) + + 24 Jun 2010; Justin Lecher +files/3.4.0-destdir.patch, + +psi-3.4.0.ebuild, +files/psi-3.4.0-parallel-make.patch, + +files/3.4.0-dont-build-libint.patch, +files/3.4.0-gcc-4.3.patch: + Version Bump, #279566 26 Feb 2010; Markus Dittrich psi-3.2.3.ebuild: Fixed some QA issues. diff --git a/sci-chemistry/psi/files/3.4.0-destdir.patch b/sci-chemistry/psi/files/3.4.0-destdir.patch new file mode 100644 index 000000000000..45db9529aa4d --- /dev/null +++ b/sci-chemistry/psi/files/3.4.0-destdir.patch @@ -0,0 +1,41 @@ +diff --git a/Makefile.in b/Makefile.in +index aca5a16..2e49f0a 100644 +--- a/Makefile.in ++++ b/Makefile.in +@@ -8,6 +8,7 @@ subdirs = lib include src + + top_srcdir = @top_srcdir@ + srcdir = @srcdir@ ++datarootdir = @datarootdir@ + VPATH = @srcdir@ + top_objdir = . + +diff --git a/lib/ruby/Makefile.in b/lib/ruby/Makefile.in +index b31ce7f..e099e1b 100644 +--- a/lib/ruby/Makefile.in ++++ b/lib/ruby/Makefile.in +@@ -29,10 +29,10 @@ ccenergy.rb cclambda.rb chkpt.rb color.rb deriv2.rb frequ + cceom.rb ccsort.rb cints.rb cphf.rb detci.rb input.rb optking.rb psi3.rb testcases.rb + + install: $(RUBYSRC) +- $(MKDIRS) $(rubydatadir) ++ $(MKDIRS) $(DESTDIR)/$(rubydatadir) + for rbfile in $(RUBYSRC); \ + do \ +- ($(INSTALL_DATA) $(srcdir)/$${rbfile} $(rubydatadir)) || exit 1; \ ++ ($(INSTALL_DATA) $(srcdir)/$${rbfile} $(DESTDIR)/$(rubydatadir)) || exit 1; \ + done + + install_man: +diff --git a/src/bin/Makefile.in b/src/bin/Makefile.in +index e1abb46..4eddf8d 100644 +--- a/src/bin/Makefile.in ++++ b/src/bin/Makefile.in +@@ -65,6 +65,7 @@ targetclean: + + top_srcdir = @top_srcdir@ + srcdir = @srcdir@ ++datarootdir = @datarootdir@ + top_objdir = ../.. + + $(top_srcdir)/configure: $(top_srcdir)/configure.ac $(top_srcdir)/aclocal.m4 diff --git a/sci-chemistry/psi/files/3.4.0-dont-build-libint.patch b/sci-chemistry/psi/files/3.4.0-dont-build-libint.patch new file mode 100644 index 000000000000..0d65cee8a1a9 --- /dev/null +++ b/sci-chemistry/psi/files/3.4.0-dont-build-libint.patch @@ -0,0 +1,13 @@ +diff --git a/src/lib/Makefile.in b/src/lib/Makefile.in +index 42e025d..b098a36 100644 +--- a/src/lib/Makefile.in ++++ b/src/lib/Makefile.in +@@ -2,7 +2,7 @@ + .PHONY: default all install depend clean dclean targetclean + + subdirs = libipv1 libciomr libchkpt libqt libpsio libiwl libdpd libutil \ +- liboptions libmoinfo libint libderiv libr12 libbasis libmints ++ liboptions libmoinfo libbasis libmints + + all: default + diff --git a/sci-chemistry/psi/files/3.4.0-gcc-4.3.patch b/sci-chemistry/psi/files/3.4.0-gcc-4.3.patch new file mode 100644 index 000000000000..8283e6d8d8ea --- /dev/null +++ b/sci-chemistry/psi/files/3.4.0-gcc-4.3.patch @@ -0,0 +1,293 @@ +diff --git a/src/bin/mcscf/block_matrix.cc b/src/bin/mcscf/block_matrix.cc +index fe1e131..3ad0bcd 100644 +--- a/src/bin/mcscf/block_matrix.cc ++++ b/src/bin/mcscf/block_matrix.cc +@@ -1,6 +1,7 @@ + #include "block_matrix.h" + #include "matrix_base.h" + #include "memory_manager.h" ++#include + + extern FILE* outfile; + +diff --git a/src/bin/mcscf/block_vector.cc b/src/bin/mcscf/block_vector.cc +index fb383c7..36f55d4 100644 +--- a/src/bin/mcscf/block_vector.cc ++++ b/src/bin/mcscf/block_vector.cc +@@ -1,6 +1,7 @@ + #include "block_vector.h" + #include "vector_base.h" + #include "memory_manager.h" ++#include + + extern FILE* outfile; + +diff --git a/src/bin/mcscf/sblock_matrix.cc b/src/bin/mcscf/sblock_matrix.cc +index 61aa7cc..4da4263 100644 +--- a/src/bin/mcscf/sblock_matrix.cc ++++ b/src/bin/mcscf/sblock_matrix.cc +@@ -1,4 +1,5 @@ + #include ++#include + #include + #include "sblock_matrix.h" + +@@ -103,4 +104,4 @@ void SBlockMatrix::check(const char* cstr) + } + } + +-}} +\ No newline at end of file ++}} +diff --git a/src/bin/mcscf/sblock_vector.cc b/src/bin/mcscf/sblock_vector.cc +index 63c3926..f24fc5b 100644 +--- a/src/bin/mcscf/sblock_vector.cc ++++ b/src/bin/mcscf/sblock_vector.cc +@@ -1,4 +1,5 @@ + #include ++#include + #include + + #include "sblock_vector.h" +@@ -58,4 +59,4 @@ void SBlockVector::check(const char* cstr) + } + } + +-}} +\ No newline at end of file ++}} +diff --git a/src/bin/mcscf/scf.cc b/src/bin/mcscf/scf.cc +index 77318fd..7d1e17f 100644 +--- a/src/bin/mcscf/scf.cc ++++ b/src/bin/mcscf/scf.cc +@@ -5,6 +5,7 @@ + + #include + #include ++#include + + extern FILE* outfile; + +diff --git a/src/bin/mcscf/scf_Feff.cc b/src/bin/mcscf/scf_Feff.cc +index 584aa83..8a99c3b 100644 +--- a/src/bin/mcscf/scf_Feff.cc ++++ b/src/bin/mcscf/scf_Feff.cc +@@ -1,4 +1,5 @@ + #include ++#include + + #include "scf.h" + +diff --git a/src/bin/mcscf/scf_canonicalize_MO.cc b/src/bin/mcscf/scf_canonicalize_MO.cc +index a2b3915..96bb6cc 100644 +--- a/src/bin/mcscf/scf_canonicalize_MO.cc ++++ b/src/bin/mcscf/scf_canonicalize_MO.cc +@@ -1,6 +1,7 @@ + #include "scf.h" + + #include ++#include + + namespace psi{ namespace mcscf{ + +diff --git a/src/bin/mcscf/scf_check_orthonormality.cc b/src/bin/mcscf/scf_check_orthonormality.cc +index 63fbbbb..a13436c 100644 +--- a/src/bin/mcscf/scf_check_orthonormality.cc ++++ b/src/bin/mcscf/scf_check_orthonormality.cc +@@ -1,5 +1,6 @@ + #include + #include ++#include + + #include "scf.h" + +diff --git a/src/bin/mcscf/scf_compute_energy.cc b/src/bin/mcscf/scf_compute_energy.cc +index fe7ee6d..20194eb 100644 +--- a/src/bin/mcscf/scf_compute_energy.cc ++++ b/src/bin/mcscf/scf_compute_energy.cc +@@ -1,4 +1,5 @@ + #include ++#include + + #include "scf.h" + +diff --git a/src/bin/mcscf/scf_diis.cc b/src/bin/mcscf/scf_diis.cc +index 9bcde15..261492a 100644 +--- a/src/bin/mcscf/scf_diis.cc ++++ b/src/bin/mcscf/scf_diis.cc +@@ -1,4 +1,5 @@ + #include ++#include + + #include + +diff --git a/src/bin/mcscf/scf_iterate_scf_equations.cc b/src/bin/mcscf/scf_iterate_scf_equations.cc +index 9e96360..3a3acc3 100644 +--- a/src/bin/mcscf/scf_iterate_scf_equations.cc ++++ b/src/bin/mcscf/scf_iterate_scf_equations.cc +@@ -1,6 +1,7 @@ + #include + #include + #include ++#include + + #include + +diff --git a/src/bin/mcscf/scf_pairs.cc b/src/bin/mcscf/scf_pairs.cc +index b0a8c9d..af5fc35 100644 +--- a/src/bin/mcscf/scf_pairs.cc ++++ b/src/bin/mcscf/scf_pairs.cc +@@ -1,4 +1,5 @@ + #include ++#include + + #include + +diff --git a/src/bin/mcscf/scf_print_eigenvectors_and_MO.cc b/src/bin/mcscf/scf_print_eigenvectors_and_MO.cc +index 3aac92a..e28e9e3 100644 +--- a/src/bin/mcscf/scf_print_eigenvectors_and_MO.cc ++++ b/src/bin/mcscf/scf_print_eigenvectors_and_MO.cc +@@ -3,6 +3,7 @@ + #include + #include + #include ++#include + + #include + +diff --git a/src/bin/psimrcc/blas_algorithms.cc b/src/bin/psimrcc/blas_algorithms.cc +index bb36025..0a5a3e2 100644 +--- a/src/bin/psimrcc/blas_algorithms.cc ++++ b/src/bin/psimrcc/blas_algorithms.cc +@@ -1,5 +1,6 @@ + #include + #include ++#include + + #include "blas.h" + #include "memory_manager.h" +diff --git a/src/bin/psimrcc/blas_compatibile.cc b/src/bin/psimrcc/blas_compatibile.cc +index 8de6d73..7caf4f3 100644 +--- a/src/bin/psimrcc/blas_compatibile.cc ++++ b/src/bin/psimrcc/blas_compatibile.cc +@@ -1,6 +1,7 @@ + #include "blas.h" + #include + #include ++#include + + extern FILE *infile, *outfile; + +diff --git a/src/bin/psimrcc/blas_parser.cc b/src/bin/psimrcc/blas_parser.cc +index d211a24..78fe60a 100644 +--- a/src/bin/psimrcc/blas_parser.cc ++++ b/src/bin/psimrcc/blas_parser.cc +@@ -3,6 +3,7 @@ + #include "debugging.h" + #include + #include ++#include + + namespace psi{ namespace psimrcc{ + +diff --git a/src/bin/psimrcc/blas_solve.cc b/src/bin/psimrcc/blas_solve.cc +index b138a5b..f5dcdfc 100644 +--- a/src/bin/psimrcc/blas_solve.cc ++++ b/src/bin/psimrcc/blas_solve.cc +@@ -1,6 +1,7 @@ + #include "blas.h" + #include "debugging.h" + #include ++#include + + namespace psi{ namespace psimrcc{ + +diff --git a/src/bin/psimrcc/index.cc b/src/bin/psimrcc/index.cc +index 3465d88..68c2b77 100644 +--- a/src/bin/psimrcc/index.cc ++++ b/src/bin/psimrcc/index.cc +@@ -5,6 +5,7 @@ + ***************************************************************************/ + #include + #include ++#include + + #include + +diff --git a/src/bin/psimrcc/operation.cc b/src/bin/psimrcc/operation.cc +index edbaed5..f4e881f 100644 +--- a/src/bin/psimrcc/operation.cc ++++ b/src/bin/psimrcc/operation.cc +@@ -7,6 +7,7 @@ + #include "debugging.h" + #include "blas.h" + #include ++#include + + namespace psi{ namespace psimrcc{ + +diff --git a/src/bin/psimrcc/operation_compute.cc b/src/bin/psimrcc/operation_compute.cc +index 7d2553c..72a1b39 100644 +--- a/src/bin/psimrcc/operation_compute.cc ++++ b/src/bin/psimrcc/operation_compute.cc +@@ -11,6 +11,7 @@ + #include "algebra_interface.h" + #include + #include ++#include + + extern FILE *infile, *outfile; + +diff --git a/src/bin/psimrcc/sort_out_of_core.cc b/src/bin/psimrcc/sort_out_of_core.cc +index 3f255c9..8fa31a3 100644 +--- a/src/bin/psimrcc/sort_out_of_core.cc ++++ b/src/bin/psimrcc/sort_out_of_core.cc +@@ -8,6 +8,7 @@ + #include "sort.h" + #include "matrix.h" + #include ++#include + + extern FILE* outfile; + +diff --git a/src/lib/libmoinfo/moinfo_model_space.cc b/src/lib/libmoinfo/moinfo_model_space.cc +index 3bf2030..0a63cde 100644 +--- a/src/lib/libmoinfo/moinfo_model_space.cc ++++ b/src/lib/libmoinfo/moinfo_model_space.cc +@@ -1,6 +1,7 @@ + #include + #include + #include ++#include + + #include + #include +@@ -322,4 +323,4 @@ vector MOInfo::get_matrix_names(std::string str) + return(names); + } + +-} +\ No newline at end of file ++} +diff --git a/src/lib/libmoinfo/moinfo_slaterdeterminant.cc b/src/lib/libmoinfo/moinfo_slaterdeterminant.cc +index 8831cd5..a046679 100644 +--- a/src/lib/libmoinfo/moinfo_slaterdeterminant.cc ++++ b/src/lib/libmoinfo/moinfo_slaterdeterminant.cc +@@ -1,4 +1,5 @@ + #include ++#include + #include "moinfo.h" + + extern FILE *infile, *outfile; +diff --git a/src/lib/libutil/stl_string.cc b/src/lib/libutil/stl_string.cc +index 0ec247d..f719dcd 100644 +--- a/src/lib/libutil/stl_string.cc ++++ b/src/lib/libutil/stl_string.cc +@@ -2,6 +2,7 @@ + #include + #include + #include ++#include + + #include "libutil.h" + diff --git a/sci-chemistry/psi/files/psi-3.4.0-parallel-make.patch b/sci-chemistry/psi/files/psi-3.4.0-parallel-make.patch new file mode 100644 index 000000000000..2805cb195e24 --- /dev/null +++ b/sci-chemistry/psi/files/psi-3.4.0-parallel-make.patch @@ -0,0 +1,19 @@ +diff --git a/src/lib/libipv1/Makefile.in b/src/lib/libipv1/Makefile.in +index eafe8e2..141bf3b 100644 +--- a/src/lib/libipv1/Makefile.in ++++ b/src/lib/libipv1/Makefile.in +@@ -33,10 +33,12 @@ LIBOBJ = $(ALLCSRC:%.c=%.o) $(ALLCXXSRC:%.cc=%.o) + + include ../MakeRules + +-y.tab.c y.tab.h: parse.y ++y.tab.h: y.tab.c ++ ++y.tab.c: parse.y + $(YACC) -v -d $< + +-scan.c: scan.l ++scan.c: scan.l y.tab.h + $(LEX) -t $^ > scan.c + + install_inc:: $(ALLINCLUDE) diff --git a/sci-chemistry/psi/psi-3.4.0.ebuild b/sci-chemistry/psi/psi-3.4.0.ebuild new file mode 100644 index 000000000000..1d80d075dc69 --- /dev/null +++ b/sci-chemistry/psi/psi-3.4.0.ebuild @@ -0,0 +1,71 @@ +# Copyright 1999-2010 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/psi/psi-3.4.0.ebuild,v 1.1 2010/06/24 21:08:01 jlec Exp $ + +EAPI="3" + +inherit autotools eutils + +DESCRIPTION="Suite of ab initio quantum chemistry programs to compute various molecular properties" +HOMEPAGE="http://www.psicode.org/" +SRC_URI="mirror://sourceforge/psicode/${P}.tar.gz" + +LICENSE="GPL-2" +SLOT="0" +KEYWORDS="~amd64 ~x86" +IUSE="test" + +# File collision, see bug #249423 +RDEPEND=" + !sci-visualization/extrema + virtual/blas + virtual/lapack + >=sci-libs/libint-1.1.4" +DEPEND="${RDEPEND} + test? ( dev-lang/perl )" + +S="${WORKDIR}/${PN}${PV:0:1}" + +src_prepare() { + epatch "${FILESDIR}"/${PV}-dont-build-libint.patch + epatch "${FILESDIR}"/use-external-libint.patch + epatch "${FILESDIR}"/${PV}-gcc-4.3.patch + epatch "${FILESDIR}"/${PV}-destdir.patch + epatch "${FILESDIR}"/${P}-parallel-make.patch + sed "s:^LDFLAGS=:LDFLAGS=${LDFLAGS}:g" -i configure.ac || die + # Broken test + sed \ + -e 's:scf-mvd-opt ::g' \ + -e 's:scf-mvd-opt-puream ::g' \ + -i tests/Makefile.in || die + eautoreconf +} + +src_configure() { + # This variable gets set sometimes to /usr/lib/src and breaks stuff + unset CLIBS + + econf \ + --with-opt="${CFLAGS}" \ + --datadir="${EPREFIX}"/usr/share/${PN} \ + --with-blas="$(pkg-config blas --libs)" +} + +src_compile() { + emake -j1 \ + SCRATCH="${WORKDIR}/libint" \ + || die "make failed" +} + +src_test() { + emake \ + EXECDIR="${S}"/bin \ + TESTFLAGS="" \ + -j1 tests || die +} + +src_install() { + emake -j1 \ + DESTDIR="${D}" \ + install || die "install failed" +} -- cgit v1.2.3-65-gdbad