Published April 5, 2025
| Version v2.10.0
Software
Open
evaleev/libint: 2.10.0
Authors/Creators
- Eduard Valeyev1
- Kshitij Surjuse1
- Lori A. Burns2
- Adam Abbott
- Eisuke Kawashima
- Patrick Seewald
- Jonathon Misiewicz3
- Drew Lewis4
- Justus Calvin
- Jonathan Dullea
- Chong Peng1
- Andrey Asadchev
- Ajay Panyala
- Katsuhiko Nishimra5
- mclement1
- samslattery
- jfermann
- Susi Lehtola6
- Michael F. Herbst7
- Daniel Mejia-Rodriguez8
- Erica Mitchell
- Ondřej Čertík9
- Roman Ellerbrock10
- James D Whitfield11
- Bernhard M. Wiedemann12
- Francesco Bosia
- Michael Banck
- powellsr
- Soohaeng Yoo Willow13
- Tomáš Jíra14
- 1. Virginia Tech
- 2. Georgia Tech
- 3. @ValeevGroup
- 4. Google
- 5. @pfnet
- 6. University of Helsinki
- 7. @epfl-matmat
- 8. Pacific Northwest National Laboratory
- 9. Microsoft
- 10. Stanford University
- 11. Dartmouth College
- 12. @SUSE
- 13. Sungkyunkwan University
- 14. University of Chemistry and Technology, Prague
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)
| Name | Size | Download all |
|---|---|---|
|
md5:38148697ab4300ee4937a8ddbc2673f4
|
22.3 MB | Preview Download |
Additional details
Related works
- Is supplement to
- Software: https://github.com/evaleev/libint/tree/v2.10.0 (URL)
Software
- Repository URL
- https://github.com/evaleev/libint