Accepting request 1275330 from science

OBS-URL: https://build.opensuse.org/request/show/1275330
OBS-URL: https://build.opensuse.org/package/show/openSUSE:Factory/libint?expand=0&rev=9

libint-2.11.0.tar.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:4d2c83995f7b9fc19c10b4f5f3973659d6b8054cadc1a9746d3e072a5fb568ae
+size 21958050

libint-2.7.2.tar.gz

@@ -1,3 +0,0 @@
-version https://git-lfs.github.com/spec/v1
-oid sha256:fd0466ce9eb6786b8c5bbe3d510e387ed44b198a163264dfd7e60b337e295fd9
-size 24795669

libint-gcc15.patch

@@ -0,0 +1,13 @@
+diff --git a/src/bin/libint/memory.h b/src/bin/libint/memory.h
+index ef9e2662..a04904b5 100644
+--- a/src/bin/libint/memory.h
++++ b/src/bin/libint/memory.h
+@@ -21,6 +21,7 @@
+ #include <limits.h>
+ #include <smart_ptr.h>
+ 
++#include <cstdint>
+ #include <list>
+ 
+ #ifndef _libint2_src_bin_libint_memory_h_
+

libint.changes

@@ -1,3 +1,81 @@
+-------------------------------------------------------------------
+Wed May  7 10:53:09 UTC 2025 - pgajdos@suse.com
+
+- version update to 2.11.0
+  * 2025-04-24: 2.11.0
+    - PR #364: fix eritest segfaults with atypical L combinations
+    - PR #365: use Gaussian fit of Slater geminal for exceptional parameter values
+  * 2025-04-08: 2.10.2
+    - PR #360: CMake targets can be consumed from the build tree (e.g., usable via FetchContent)
+  * 2025-04-07: 2.10.1
+    - PR #358: introduced libint2_cxx-static CMake TARGET
+    - PR #357: fixup ANO-RCC-MB basis set definition (amends PR #354)
+  * 2025-04-05: 2.10.0
+    - PR #354: added ANO-RCC-MB basis sets (HT @kshitij-05)
+    - PR #352: added correlation-consistent 7Z basis sets (HT @powellsr)
+    - PR #350: vector traits for simd::VectorAVXFloat (HT @johannes-menzel)
+    - PR #346: added atomic potentials (fitted to Gaussians) used for Superposition of Atomic Potentials (HT @kshitij-05)
+    - PR #345: fixes Molden file generation in presence of solid harmonic p shells (HT @dmejiar)
+    - PR #342: build fixes for MinGW-w64 (HT @MehdiChinoune)
+    - PR #340: derivatives of Cartesian electric multipoles (HT @EricaCMitchell)
+  * 2024-03-04: 2.9.0
+    - PR #335: l->symbol map reuse + other misc improvements
+    - PR #334: bump Catch2 to 2.13.10 (HT @hrnagel)
+    - PR #333: can use modularized Boost, even if built as part of the project
+    - PR #331: add SOVERSION when building shared library only (HT @loriab)
+    - PR #329: increase Tenno function interpolation table to support L=9 4-c ERI
+    - PR #327: fix stochastic failures of tests/eri by reducing range of random shells parameters
+    - PR #281: auto-generator for DF basis (HT @kshitij-05)
+  * 2024-02-05: 2.8.2
+    - PR #324: addresses issues with 3eri derivatives + minor 3eri API safety improvements
+    - PR #322: update libtool to 2.4.7 + update config.{guess,sub} to 2024-01-01
+    - PR #319: pylibint builds with latest setuptools (HT @loriab)
+    - PR #311: clang-format.sh uses bash to resolve #310 (HT @e-kwsm)
+    - detect Brew-installed GNU tar on MacOS
+  * 2023-12-19: 2.8.1
+    - PR #307: fixup progman dvi and html building
+    - PR #305: disable latex2html detection/use by default
+    - PR #304: natural order for (σ·p)V(σ·p) integrals (HT @JonathonMisiewicz)
+    - PR #302: build fix (HT @JonathonMisiewicz)
+    - PR #231: Add SONAME/SOVERSION to generated library (HT @debichem)
+  * 2023-12-12: 2.8.0
+    - PR #297: clang-format
+    - PR #293: read Gaussian basis set files with L>=7 AOs correctly
+    - PR #276 and #291: removed checks for pre-c++11 features (TR1 array and shared_ptr, etc.) (HT @e-kwsm)
+    - PR #289: fixed DIIS ctor (HT @tjira)
+    - PR #283: bump pybind11 to ValeevGroup/pybind11@v2.11 (HT @asadchev)
+    - PR #282: removed obsolete basis files (HT @JonathonMisiewicz)
+    - PR #279: fixed error in 1-e erf/erfc integrals (HT @JonathonMisiewicz)
+    - PR @273: support for 1-e (σ·p)V(σ·p) integrals (HT @JonathonMisiewicz)
+    - PR #271: Add `libint2::configuration_accessor` and `libint2::supports` functions. If
+      library source is patched, these provide codes for what integrals a library instance can supply. (HT @loriab)
+    - PR #271: Small pkgconfig and cmake detection improvements. Enable unity build.
+      Testing of solid harmonics runtime switchable from #269. (HT @loriab)
+    - PR #270: For Windows, basis sets with a star have been renamed to "s" on the filesystem,
+      so 6-31g**.g94 -> 6-31gss.g94. In code, the basis can be accessed through "6-31g**" (longstanding)
+      or "6-31gss" (new) for all operating systems. (HT @loriab)
+    - PR #270: Adapt build system and header imports so that library and Python bindings can build on
+      Windows (at least with clang-cl compiler atop MSVC). Note that a Linux- or Mac-generated export
+      builds on Windows; one cannot generate an export on Windows. Note also that only a static library
+      build, not a shared one, works on Windows (see #237). (HT @loriab)
+    - PR #269: minimum CMake bumped to 3.16 (HT @loriab)
+    - PR #269: Solid harmonics ordering is runtime switchable in the library. Issue
+      `libint2::set_solid_harmonics_ordering(libint2::SHGShellOrdering_Gaussian)` or `_Standard` before
+      initialization. Similarly, prefer new `INT_SOLIDHARMINDEX(sho, l, m)` to usual `(l, m)` version. (HT @loriab)
+    - PR #269: The ordering for spherical multipole integrals has been fixed at Standard, rather than
+      Gaussian or Standard as previously. Note that between this and the next item above, the
+      `--with-shgauss-ordering=standard|gaussian` has been rendered pointless for the C++ interface.
+    - PR #268: Python detection (relevant to Python bindings, Fortran, and some tests) now uses modern
+      `find_package(Python)`. Specify with `Python_EXECUTABLE` (note change in case) or
+      https://cmake.org/cmake/help/latest/module/FindPython.html for details . (HT @loriab)
+    - PR #268: Python bindings can now use Pybind11 >=2.6 and can use detected installation. (HT @loriab)
+    - PR #249: Python bindings (HT @asadchev)
+    - PR #246: BasisSet is no longer derived from vector<Shell>
+    - PR #232: introduced new primitive screening methods
+- added patches
+  https://github.com/evaleev/libint/commit/485aaae9e18e9ad3d0d43f20caf8f054ded9b80b
+  + libint-gcc15.patch
+
 -------------------------------------------------------------------
 Wed Jan 18 21:09:05 UTC 2023 - Andreas Schwab <schwab@suse.de>
 

libint.spec

@@ -1,7 +1,7 @@
 #
 # spec file for package libint
 #
-# Copyright (c) 2023 SUSE LLC
+# Copyright (c) 2025 SUSE LLC
 #
 # All modifications and additions to the file contributed by third parties
 # remain the property of their copyright owners, unless otherwise agreed
@@ -17,7 +17,7 @@
 
 
 Name:           libint
-Version:        2.7.2
+Version:        2.11.0
 Release:        0
 %define         sover 2
 Summary:        High-performance library for computing Gaussian integrals in quantum mechanics
@@ -25,6 +25,8 @@ License:        GPL-3.0-or-later AND LGPL-3.0-or-later
 Group:          Productivity/Scientific/Chemistry
 URL:            https://evaleev.github.io/libint/
 Source0:        https://github.com/evaleev/libint/archive/v%{version}.tar.gz#/%{name}-%{version}.tar.gz
+# https://github.com/evaleev/libint/commit/485aaae9e18e9ad3d0d43f20caf8f054ded9b80b
+Patch0:         libint-gcc15.patch
 
 BuildRequires:  autoconf
 BuildRequires:  automake
@@ -85,7 +87,7 @@ super-scalar architectures.
 This package contains development headers and libraries for libint.
 
 %prep
-%setup -q
+%autosetup -p1
 ./autogen.sh
 
 %build