science/libint
SHA256
10
0
Fork 0
forked from pool/libint
Code Pull Requests Activity
22 Commits 1 Branch 0 Tags
main
Commit Graph

9 Commits

Author SHA256 Message Date
Dmitry Roshchin
4e930ed1da - 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)

OBS-URL: https://build.opensuse.org/package/show/science/libint?expand=0&rev=20
 2025-05-07 16:52:57 +00:00
Dirk Stoecker
66d577d4da Accepting request 1059610 from openSUSE:Factory:RISCV 
- Update constraints for riscv64

OBS-URL: https://build.opensuse.org/request/show/1059610
OBS-URL: https://build.opensuse.org/package/show/science/libint?expand=0&rev=18
 2023-02-02 20:08:03 +00:00
Christoph Junghans
6f45cbf5c1 Accepting request 1043863 from home:Guillaume_G:branches:openSUSE:Factory:ARM 
- 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)

OBS-URL: https://build.opensuse.org/request/show/1043863
OBS-URL: https://build.opensuse.org/package/show/science/libint?expand=0&rev=16
 2022-12-24 14:51:03 +00:00
Klaus Kämpf
6a425f805b Accepting request 973736 from home:Guillaume_G:branches:science 
- Increase disk size to avoid 'No space left' error

OBS-URL: https://build.opensuse.org/request/show/973736
OBS-URL: https://build.opensuse.org/package/show/science/libint?expand=0&rev=14
 2022-05-10 17:14:04 +00:00
Atri Bhattacharya
d096a6dcbd Accepting request 953236 from home:bmwiedemann:branches:science 
fixup .changes entry
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)

OBS-URL: https://build.opensuse.org/request/show/953236
OBS-URL: https://build.opensuse.org/package/show/science/libint?expand=0&rev=13
 2022-02-14 10:14:37 +00:00
Christoph Junghans
cc5b0f3a1f OBS-URL: https://build.opensuse.org/package/show/science/libint?expand=0&rev=10 2020-10-26 17:26:40 +00:00
Christoph Junghans
a7ba939214 Accepting request 842208 from home:cjunghans:branches:science 
- Enable even more features

OBS-URL: https://build.opensuse.org/request/show/842208
OBS-URL: https://build.opensuse.org/package/show/science/libint?expand=0&rev=7
 2020-10-17 01:15:26 +00:00
Christoph Junghans
df19fffab4 Accepting request 841594 from home:cjunghans:branches:science 
- Compile with support derivatives of 3-center electron repulsion integrals

OBS-URL: https://build.opensuse.org/request/show/841594
OBS-URL: https://build.opensuse.org/package/show/science/libint?expand=0&rev=5
 2020-10-13 16:24:03 +00:00
Christoph Junghans
63fa70f447 Accepting request 828812 from home:cjunghans:branches:science 
Initial import

OBS-URL: https://build.opensuse.org/request/show/828812
OBS-URL: https://build.opensuse.org/package/show/science/libint?expand=0&rev=1
 2020-08-23 17:32:03 +00:00