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| Name: libint-devel | Distribution: openSUSE:Factory:zSystems |
| Version: 2.11.0 | Vendor: openSUSE |
| Release: 1.1 | Build date: Wed May 7 12:53:09 2025 |
| Group: Development/Libraries/C and C++ | Build host: reproducible |
| Size: 41005442 | Source RPM: libint-2.11.0-1.1.src.rpm |
| Packager: https://bugs.opensuse.org | |
| Url: https://evaleev.github.io/libint/ | |
| Summary: Development headers and libraries for libint | |
LIBINT computes the Coulomb and exchange integrals, which in electronic structure theory are called electron repulsion integrals (ERIs). This is by far the most common type of integrals in molecular structure theory. LIBINT uses recursive schemes that originate in seminal Obara-Saika method and Head-Gordon and Pople’s variation thereof. The idea of LIBINT is to optimize computer implementation of such methods by implementing an optimizing compiler to generate automatically highly-specialized code that runs well on super-scalar architectures. This package contains development headers and libraries for libint.
GPL-3.0-or-later AND LGPL-3.0-or-later
* Wed May 07 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 2023 Andreas Schwab <schwab@suse.de>
- Update constraints for riscv64
* Thu Dec 15 2022 Guillaume GARDET <guillaume.gardet@opensuse.org>
- Exclude 32-bits
- Update to 2.7.2:
* PR 251: fixed exponential integrals for large T
* PR 243: fixed Taylor-based Boys engine (HT @bingao)
* Thu Apr 28 2022 Guillaume GARDET <guillaume.gardet@opensuse.org>
- Increase disk size to avoid 'No space left' error
* Wed Feb 09 2022 Bernhard Wiedemann <bwiedemann@suse.com>
- Update to version 2.7.1
* numerous fixes and improvements. See CHANGES for the list of changes
* Sort input file list for reproducible builds (boo#1041090)
* Mon Oct 26 2020 Christoph Junghans <junghans@votca.org>
- Build needs 4GB of memory
* Wed Oct 14 2020 Christoph Junghans <junghans@votca.org>
- Enable even more features
* Tue Oct 13 2020 Christoph Junghans <junghans@votca.org>
- Compile with support derivatives of 3-center electron repulsion integrals
* Sun Aug 23 2020 Christoph Junghans <junghans@votca.org>
- Initial import
/usr/include/libint2 /usr/include/libint2.h /usr/include/libint2.hpp /usr/include/libint2/GenericContract.h /usr/include/libint2/GenericGaussDeriv.h /usr/include/libint2/GenericGaussDeriv.impl.h /usr/include/libint2/GenericScale.h /usr/include/libint2/ITR_xs_xs.h /usr/include/libint2/OSVRR_sx_sx.h /usr/include/libint2/OSVRR_sx_sx_deriv.h /usr/include/libint2/OSVRR_xs_xs.h /usr/include/libint2/OSVRR_xs_xs_deriv.h /usr/include/libint2/VRR_GTG_1d_xx_xx.h /usr/include/libint2/VRR_GTG_1d_xx_xx_vec.h /usr/include/libint2/VRR_r12kg12_xs_xs.h /usr/include/libint2/atom.h /usr/include/libint2/basis.h /usr/include/libint2/boys.h /usr/include/libint2/boys_cheb7.h /usr/include/libint2/boys_cheb7_v2.h /usr/include/libint2/boys_fwd.h /usr/include/libint2/braket.h /usr/include/libint2/cartesian.h /usr/include/libint2/cgshell_ordering.h /usr/include/libint2/cgshellinfo.h /usr/include/libint2/chemistry /usr/include/libint2/chemistry/elements.h /usr/include/libint2/chemistry/sto3g_atomic_density.h /usr/include/libint2/config.h /usr/include/libint2/cxxapi.h /usr/include/libint2/deriv_iter.h /usr/include/libint2/deriv_map.h /usr/include/libint2/dfbs_generator.h /usr/include/libint2/diis.h /usr/include/libint2/engine.h /usr/include/libint2/engine.impl.h /usr/include/libint2/initialize.h /usr/include/libint2/lcao /usr/include/libint2/lcao/1body.h /usr/include/libint2/lcao/molden.h /usr/include/libint2/libint2_iface.h /usr/include/libint2/libint2_params.h /usr/include/libint2/libint2_types.h /usr/include/libint2/numeric.h /usr/include/libint2/pivoted_cholesky.h /usr/include/libint2/shell.h /usr/include/libint2/shgshell_ordering.h /usr/include/libint2/soad_fock.h /usr/include/libint2/solidharmonics.h /usr/include/libint2/statics_definition.h /usr/include/libint2/tenno_cheb.h /usr/include/libint2/tenno_cheb15.h /usr/include/libint2/tensor.h /usr/include/libint2/util /usr/include/libint2/util/any.h /usr/include/libint2/util/array_adaptor.h /usr/include/libint2/util/compressed_pair.h /usr/include/libint2/util/configuration.h /usr/include/libint2/util/cxxstd.h /usr/include/libint2/util/deprecated.h /usr/include/libint2/util/generated /usr/include/libint2/util/generated/libint2_iface.h /usr/include/libint2/util/generated/libint2_params.h /usr/include/libint2/util/generated/libint2_types.h /usr/include/libint2/util/intpart_iter.h /usr/include/libint2/util/intrinsic_operations.h /usr/include/libint2/util/intrinsic_types.h /usr/include/libint2/util/memory.h /usr/include/libint2/util/optional.h /usr/include/libint2/util/singleton.h /usr/include/libint2/util/small_vector.h /usr/include/libint2/util/timer.h /usr/include/libint2/util/type_traits.h /usr/include/libint2/util/vector.h /usr/include/libint2/util/vector_ppc.h /usr/include/libint2/util/vector_x86.h /usr/lib64/libint2.so /usr/lib64/pkgconfig/libint2.pc
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