2.12.0

Release 2.12.0 includes support for integrals over superposition of erf/erfc kernels + misc improvements (namespaced CMake options and PP macros).

In addition to citing Libint2 as explained in file CITATION, please cite .

What's Changed

• [ci] misc macos fixups: hardwire to macos-15, python 3.14 by @evaleev in #384
• namespace cmake options and preprocessor variables by @evaleev in #385
• feature: erfx_nuclear by @evaleev in #386
• always use std::any if C++17 if available by @evaleev in #387

Full Changelog: v2.11.2...v2.12.0

2.11.2

Release 2.11.2 includes misc fixes (Molden export, improved building of Fortran bindings, etc.)

In addition to citing Libint2 as explained in file CITATION, please cite
.

What's Changed

• Increment ao by 2l+1, update the map for Cartesian shells by @dmejiar in #372
• [python] switch from setuptools to scikit-build-core by @evaleev in #378
• fix CI? by @loriab in #348
• print atomic number in the error message when basis not found by @ajaypanyala in #375
• hf++: continue even if molden::Export fails by @evaleev in #374
• CMake: set target properties of Fortran tests by @hfp in #377
• [python] engine.compute(bases) produces correct data layout by @evaleev in #379

New Contributors

• @hfp made their first contribution in #377

Full Changelog: v2.11.1...v2.11.2

2.11.1

Release 2.11.1 includes misc fixes and support for recent compilers.

In addition to citing Libint2 as explained in file CITATION, please cite
.

2.11.0

Release 2.11.0 can compute exponential kernel integrals for a wider range of lengthscales/exponents.

In addition to citing Libint2 as explained in file CITATION, please cite
.

What's Changed

• Powellsr/feature/gausian fit slater fallback by @powellsr in #365
• eritest fixups by @evaleev in #364

Full Changelog: v2.10.2...v2.11.0

2.10.2

Release 2.10.2 includes misc fixes.

In addition to citing Libint2 as explained in file CITATION, please cite
.

What's Changed

• [cmake] fix consuming targets from the build tree by @evaleev in #360

Full Changelog: v2.10.1...v2.10.2

2.10.1

Release 2.10.1 includes misc fixes.

In addition to citing Libint2 as explained in file CITATION, please cite .

What's Changed

• [cmake] introduce libint2_cxx-static by @evaleev in #358
• Remove duplicate basis definitions in ANO-RCC-MB by @kshitij-05 in #357

Full Changelog: v2.10.0...v2.10.1

2.10.0

Release 2.10.0 introduces support for configuration introspection, derivative electric Cartesian multipoles, introduces new basis sets (including atomic potentials for SAP), and several misc improvements.

In addition to citing Libint2 as explained in file CITATION, please cite .

What's Changed

• check CI status by @loriab in #339
• full cmake 1/N: git and ref in configuration.cc by @loriab in #299
• [cmake] Fix building on MinGW-w64 by @MehdiChinoune in #342
• Allow access to Cartesian multipole derivatives by @EricaCMitchell in #340
• Add ANO-RCC-MB basis set by @kshitij-05 in #354
• Add cc-pV7Z and aug-cc-pV7Z basis sets by @powellsr in #352
• Add SAP basis set by @kshitij-05 in #346
• Added vector_traitssimd::VectorAVXFloat to correctly represent the properties of VectorAVXFloat by @johannes-menzel in #350
• Fixes Molden file generation for solid harmonic bases by @dmejiar in #345

New Contributors

• @MehdiChinoune made their first contribution in #342
• @EricaCMitchell made their first contribution in #340
• @powellsr made their first contribution in #352
• @johannes-menzel made their first contribution in #350
• @dmejiar made their first contribution in #345

Full Changelog: v2.9.0...v2.10.0

2.9.0

Release 2.9.0 introduces DF basis generator, increases max L for exponential integrals, and several misc improvements.

In addition to citing Libint2 as explained in file CITATION, please cite .

What's Changed

• AM symbols list by @loriab in #325
• narrow down the distribution of cartesian coordinates of shells produced by RandomShellSet by @evaleev in #327
• increase tenno function interpolation table to support m<=36 by @evaleev in #329
• add soversion to lone shared lib by @loriab in #331
• can use modularized Boost, even if built as part of the main project by @evaleev in #333
• bump Catch2 to 2.13.10, resolves #328 by @evaleev in #334
• Automatic Density Fitting basis generator by @kshitij-05 in #281
• l->symbol maps condensed to 1 definition for non-Python code by @evaleev in #335

New Contributors

• @kshitij-05 made their first contribution in #281

Full Changelog: v2.8.2...v2.9.0

2.8.2

Release 2.8.2 addresses issue #308 and includes several minor improvements.

In addition to citing Libint2 as explained in file CITATION, please cite

What's Changed

• fix CI for setuptools=69 by @loriab in #319
• update libtool to 2.4.7 + update config.{guess,sub} to 2024-01-01 by @evaleev in #322
• fix BOOST_PP-related dispatch bug that affects 3-center derivatives when configured with --with-max-am=X --with-eri3-max-am=Y by @evaleev in #324

Full Changelog: v2.8.1...v2.8.2

2.8.1

Release 2.8.1 improves usability of Libint from CMake and addresses several API/build issues.

In addition to citing Libint2 as explained in file CITATION, please cite

What's Changed

• add SONAME/SOVERSION by @debichem in #231
• Update solidharmonics.h by @JonathonMisiewicz in #302
• Reorder W integrals by @JonathonMisiewicz in #304
• disables detection/use of latex2html by default by @evaleev in #305
• fixup dvi and html builds in progman by @evaleev in #307

Full Changelog: v2.8.0...v2.8.1

N.B. 12/29/2023 rebuilt tarballs using GNU tar (original tarballs used BSD tar)