File libint.changes of Package libint
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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
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Wed Jan 18 21:09:05 UTC 2023 - Andreas Schwab <schwab@suse.de>
- Update constraints for riscv64
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Thu Dec 15 11:45:19 UTC 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)
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Thu Apr 28 07:20:37 UTC 2022 - Guillaume GARDET <guillaume.gardet@opensuse.org>
- Increase disk size to avoid 'No space left' error
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Wed Feb 9 07:22:27 UTC 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)
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Mon Oct 26 17:26:18 UTC 2020 - Christoph Junghans <junghans@votca.org>
- Build needs 4GB of memory
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Wed Oct 14 14:14:58 UTC 2020 - Christoph Junghans <junghans@votca.org>
- Enable even more features
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Tue Oct 13 15:18:44 UTC 2020 - Christoph Junghans <junghans@votca.org>
- Compile with support derivatives of 3-center electron repulsion integrals
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Sun Aug 23 16:47:41 UTC 2020 - Christoph Junghans <junghans@votca.org>
- Initial import
