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Published April 5, 2025 | Version v2.10.0

evaleev/libint: 2.10.0

Description

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.

What's Changed

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

New Contributors

  • @MehdiChinoune made their first contribution in https://github.com/evaleev/libint/pull/342
  • @EricaCMitchell made their first contribution in https://github.com/evaleev/libint/pull/340
  • @powellsr made their first contribution in https://github.com/evaleev/libint/pull/352
  • @johannes-menzel made their first contribution in https://github.com/evaleev/libint/pull/350
  • @dmejiar made their first contribution in https://github.com/evaleev/libint/pull/345

Full Changelog: https://github.com/evaleev/libint/compare/v2.9.0...v2.10.0

Files

evaleev/libint-v2.10.0.zip

Files (22.3 MB)

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Additional details

Related works

Is supplement to
Software: https://github.com/evaleev/libint/tree/v2.10.0 (URL)

Software