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quantum-ods / qmlcourse

Курс по квантовому машинному обучению
https://quantum-ods.github.io/qmlcourse/
Creative Commons Attribution 4.0 International
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dependabot: bump pyscf from 2.2.0 to 2.2.1 #536

Closed dependabot[bot] closed 1 year ago

dependabot[bot] commented 1 year ago

Bumps pyscf from 2.2.0 to 2.2.1.

Release notes

Sourced from pyscf's releases.

PySCF v2.2.1 release

  • Added
    • Density fitting gradients and hessian for RSH functionals
    • SCS-MP2 and SCS-KMP2
    • Configurations of f-in-core ECPs
    • ao2mo integral transformation for GHF orbitals with scalar ERIs
    • Interface to access basis Set Exchange DB
    • DF-UCISD
    • Moment resolved GF-CCSD
    • MOM (maximum overlap method) for GHF and DHF
  • Improved
    • PBC GDF K-build performance
    • Read cubegen for crystalline systems
  • Fixes
    • Outdated examples
    • Update to libcint 5.3.0 to filter warning messages produced by 5.2.0
    • PBC density fitting CDERIArray object backward compatibility
    • DIIS numerical instability
    • C2v molecule orientation when symmetry is enabled
    • The missed HF exchange in RSH functional wB97
    • Gauge origin of Boys localization
    • Check the root numbers during Davidson diagonalization iterations
    • Removed hard-coded environment variable MKL_NUM_THREADS=1
    • Conflicts in GDF cderi tensor for RSH functionals
Changelog

Sourced from pyscf's changelog.

PySCF 2.2.1 (2023-03-29)

  • Added
    • Density fitting gradients and hessian for RSH functionals
    • SCS-MP2 and SCS-KMP2
    • Configurations of f-in-core ECPs
    • ao2mo integral transformation for GHF orbitals with scalar ERIs
    • Interface to access basis Set Exchange DB
    • DF-UCISD
    • Moment resolved GF-CCSD
    • MOM (maximum overlap method) for GHF and DHF
  • Improved
    • PBC GDF K-build performance
    • Read cubegen for crystalline systems
  • Fixes
    • Outdated examples
    • Update to libcint 5.3.0 to filter warning messages produced by 5.2.0
    • PBC density fitting CDERIArray object backward compatibility
    • DIIS numerical instability
    • C2v molecule orientation when symmetry is enabled
    • The missed HF exchange in RSH functional wB97
    • Gauge origin of Boys localization
    • Check the root numbers during Davidson diagonalization iterations
    • Removed hard-coded environment variable MKL_NUM_THREADS=1
    • Conflicts in GDF cderi tensor for RSH functionals
Commits


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SemyonSinchenko commented 1 year ago

А почему у нас запрещен доступ к бранчам для бота?

vvssttkk commented 1 year ago

А почему у нас запрещен доступ к бранчам для бота?

в настройках https://github.com/quantum-ods/qmlcourse/settings/actions всё норм + GITHUB_TOKEN в cd передается. не понимаю в чем ещё быть может проблема, посмотри ты ещё

SemyonSinchenko commented 1 year ago

А почему у нас запрещен доступ к бранчам для бота?

в настройках https://github.com/quantum-ods/qmlcourse/settings/actions всё норм + GITHUB_TOKEN в cd передается. не понимаю в чем ещё быть может проблема, посмотри ты ещё

Муть какая-то... Но видно, что падает именно на деплое. И типа раз билд успешный (ошибки только в dwave), то мож так смержим? image

vvssttkk commented 1 year ago

это помогло это какая-то недоработка логики gh, покуда такое не должно быть, если в настройках всё стоит как нужно