[libint] Increase maximum angular momentum.
Susi Lehtola
jussilehtola at fedoraproject.org
Sun Dec 22 10:25:01 UTC 2013
commit ec7d15cc01450d5f316641234e80e3a24cd98370
Author: Susi Lehtola <jussilehtola at fedoraproject.org>
Date: Sun Dec 22 12:24:50 2013 +0200
Increase maximum angular momentum.
libint-1.1.5-maxnode.patch | 62 +++++++++++++++++++++++++++++++++
libint.spec | 81 ++++++++++++++++++++++++++-----------------
2 files changed, 111 insertions(+), 32 deletions(-)
---
diff --git a/libint-1.1.5-maxnode.patch b/libint-1.1.5-maxnode.patch
new file mode 100644
index 0000000..09cfd33
--- /dev/null
+++ b/libint-1.1.5-maxnode.patch
@@ -0,0 +1,62 @@
+diff -up libint-1.1.5/src/bin/libderiv/emit_deriv12_managers.c.orig libint-1.1.5/src/bin/libderiv/emit_deriv12_managers.c
+--- libint-1.1.5/src/bin/libderiv/emit_deriv12_managers.c.orig 2013-05-15 18:39:25.000000000 +0300
++++ libint-1.1.5/src/bin/libderiv/emit_deriv12_managers.c 2013-12-21 14:30:57.716245182 +0200
+@@ -10,8 +10,8 @@
+ #include <constants.h>
+ #include <libint_config.h>
+
+-#define MAXNODE 10000
+-#define MAX_NUM_TARGET_VRR_NODES 2000
++#define MAXNODE 100000
++#define MAX_NUM_TARGET_VRR_NODES 20000
+ #define NONODE -1000000
+ #define NUMPARENTS 40
+
+diff -up libint-1.1.5/src/bin/libderiv/emit_deriv1_managers.c.orig libint-1.1.5/src/bin/libderiv/emit_deriv1_managers.c
+--- libint-1.1.5/src/bin/libderiv/emit_deriv1_managers.c.orig 2013-05-15 18:39:25.000000000 +0300
++++ libint-1.1.5/src/bin/libderiv/emit_deriv1_managers.c 2013-12-21 14:31:02.835109156 +0200
+@@ -10,7 +10,7 @@
+ #include <constants.h>
+ #include <libint_config.h>
+
+-#define MAXNODE 5000
++#define MAXNODE 50000
+ #define NONODE -1000000
+ #define NUMPARENTS 21
+
+diff -up libint-1.1.5/src/bin/libint/emit_order.c.orig libint-1.1.5/src/bin/libint/emit_order.c
+--- libint-1.1.5/src/bin/libint/emit_order.c.orig 2013-05-15 18:39:25.000000000 +0300
++++ libint-1.1.5/src/bin/libint/emit_order.c 2013-12-21 14:31:09.442933492 +0200
+@@ -8,7 +8,7 @@
+ #include <libint/mem_man.h>
+ #include <libint/build_libint.h>
+ #include <constants.h>
+-#define MAXNODE 20000
++#define MAXNODE 200000
+ #define NONODE -1000000
+ #define SSSSNODE -1111
+
+diff -up libint-1.1.5/src/bin/libr12/emit_gr_order.c.orig libint-1.1.5/src/bin/libr12/emit_gr_order.c
+--- libint-1.1.5/src/bin/libr12/emit_gr_order.c.orig 2013-05-15 18:39:25.000000000 +0300
++++ libint-1.1.5/src/bin/libr12/emit_gr_order.c 2013-12-21 14:31:12.210859909 +0200
+@@ -8,7 +8,7 @@
+ #include "mem_man.h"
+ #include <libint_config.h>
+ #include <libr12/build_libr12.h>
+-#define MAXNODE 3000
++#define MAXNODE 30000
+ #define NONODE -1000000
+ #define SSR12SSNODE -1111 /* This is a special node - (ss||ss) */
+ #define NUMPARENTS 21
+diff -up libint-1.1.5/src/bin/libr12/emit_grt_order.c.orig libint-1.1.5/src/bin/libr12/emit_grt_order.c
+--- libint-1.1.5/src/bin/libr12/emit_grt_order.c.orig 2013-05-15 18:39:25.000000000 +0300
++++ libint-1.1.5/src/bin/libr12/emit_grt_order.c 2013-12-21 14:31:15.234778857 +0200
+@@ -9,7 +9,7 @@
+ #include <libint_config.h>
+ #include <libr12/build_libr12.h>
+ #include <constants.h>
+-#define MAXNODE 20000
++#define MAXNODE 200000
+ #define NONODE -1000000
+ #define SSR12SSNODE -1111 /* This is a special node - (ss||ss) */
+ #define NUMPARENTS 21
diff --git a/libint.spec b/libint.spec
index 2f31b18..abcd985 100644
--- a/libint.spec
+++ b/libint.spec
@@ -1,27 +1,28 @@
-Name: libint
-Version: 1.1.5
-Release: 2%{?dist}
-Summary: A library for computing electron repulsion integrals efficiently
-Group: System Environment/Libraries
-License: GPLv2+
-URL: http://sourceforge.net/p/libint
-Source0: http://downloads.sourceforge.net/libint/v1-releases/libint-%{version}.tar.gz
+Name: libint
+Version: 1.1.5
+Release: 2%{?dist}
+Summary: A library for computing electron repulsion integrals efficiently
+Group: System Environment/Libraries
+License: GPLv2+
+URL: http://sourceforge.net/p/libint
+Source0: http://downloads.sourceforge.net/libint/v1-releases/libint-%{version}.tar.gz
# Proper arguments for printf
-Patch0: libint-1.1.5-printf.patch
+Patch0: libint-1.1.5-printf.patch
+# Increase maxnode
+Patch1: libint-1.1.5-maxnode.patch
-BuildRoot: %(mktemp -ud %{_tmppath}/%{name}-%{version}-%{release}-XXXXXX)
+BuildRoot: %(mktemp -ud %{_tmppath}/%{name}-%{version}-%{release}-XXXXXX)
# Required to build documentation
-BuildRequires: tex(appendix.sty)
-BuildRequires: tex(bbding.sty)
-BuildRequires: tex-bibtex
-BuildRequires: tex(braket.sty)
-BuildRequires: tex(framed.sty)
-BuildRequires: tex(latex)
-BuildRequires: tex(mathcomp.sty)
-BuildRequires: tex(sfmath.sty)
-BuildRequires: tex(subfigure.sty)
-Buildrequires: tex(wrapfig.sty)
-
+BuildRequires: tex(appendix.sty)
+BuildRequires: tex(bbding.sty)
+BuildRequires: tex-bibtex
+BuildRequires: tex(braket.sty)
+BuildRequires: tex(framed.sty)
+BuildRequires: tex(latex)
+BuildRequires: tex(mathcomp.sty)
+BuildRequires: tex(sfmath.sty)
+BuildRequires: tex(subfigure.sty)
+Buildrequires: tex(wrapfig.sty)
%description
LIBINT computes the Coulomb and exchange integrals, which in electronic
@@ -35,19 +36,19 @@ to generate automatically highly-specialized code that runs well on
super-scalar architectures.
%package devel
-Summary: Development headers and libraries for libint
-Group: Development/Libraries
-Requires: libint%{?_isa} = %{version}-%{release}
-Requires: libderiv%{?_isa} = %{version}-%{release}
-Requires: libr12%{?_isa} = %{version}-%{release}
+Summary: Development headers and libraries for libint
+Group: Development/Libraries
+Requires: libint%{?_isa} = %{version}-%{release}
+Requires: libderiv%{?_isa} = %{version}-%{release}
+Requires: libr12%{?_isa} = %{version}-%{release}
%description devel
This package contains development headers and libraries for libint.
It also contains a programmer's manual.
%package -n libr12
-Summary: A library for computing integrals that arise in Kutzelnigg’s linear R12 theories
-Group: System Environment/Libraries
+Summary: A library for computing integrals that arise in Kutzelnigg’s linear R12 theories
+Group: System Environment/Libraries
%description -n libr12
libr12 computes types integrals that appear in Kutzelnigg’s linear R12 theories
@@ -58,8 +59,8 @@ due to the use of the approximate resolution of the identity to reduce three-
and four-body integrals to products of simpler integrals.
%package -n libderiv
-Summary: A library for computing derivatives of electron repulsion integrals
-Group: System Environment/Libraries
+Summary: A library for computing derivatives of electron repulsion integrals
+Group: System Environment/Libraries
%description -n libderiv
libderiv computes first and second derivatives of ERIs with respect to the
@@ -71,11 +72,15 @@ expressions. The derivatives are typically used in the calculation of forces.
%prep
%setup -q
%patch0 -p1 -b .printf
+%patch1 -p1 -b .maxnode
%build
+# Disable stack size limit due to static allocation of arrays
+ulimit -s unlimited
%configure --enable-shared --disable-static \
- --with-libint-max-am=7 --with-libderiv-max-am1=5 --with-libderiv-max-am2=4 \
- --with-libr12-max-am=6
+ --with-libint-max-am=10 --with-libint-opt-am=6 \
+ --with-libderiv-max-am1=6 --with-libderiv-max-am2=5 \
+ --with-libr12-max-am=5 --with-libr12-opt-am=4
make CFLAGS="%{optflags}" CXXFLAGS="%{optflags}" %{?_smp_mflags}
@@ -93,6 +98,13 @@ make install DESTDIR=%{buildroot}
find %{buildroot} -name *.la -delete
find %{buildroot} -name *.so.*.* -exec chmod 755 {} \;
+# Create macro file
+mkdir -p %{buildroot}%{_sysconfdir}/rpm
+cat > %{buildroot}%{_sysconfdir}/rpm/macros.libint << EOF
+# Current version of libint is
+%_libint_version %{version}-%{release}
+EOF
+
%clean
rm -rf %{buildroot}
@@ -121,6 +133,7 @@ rm -rf %{buildroot}
%files devel
%defattr(-,root,root,-)
%doc doc/progman/progman.pdf
+%{_sysconfdir}/rpm/macros.libint
%{_includedir}/libint/
%{_includedir}/libderiv/
%{_includedir}/libr12/
@@ -128,6 +141,10 @@ rm -rf %{buildroot}
%changelog
+* Sun Dec 22 2013 Susi Lehtola <jussilehtola at fedoraproject.org> - 1.1.5-3
+- Increase maximum angular momentum (BZ #1045781), but limit optimized one.
+- Patch for -Werror=format-security (BZ #1037165).
+
* Sat Aug 03 2013 Fedora Release Engineering <rel-eng at lists.fedoraproject.org> - 1.1.5-2
- Rebuilt for https://fedoraproject.org/wiki/Fedora_20_Mass_Rebuild
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