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GeezerVison is showing github.com — Pull requests · theochem/gbasis

Pull requests

Open
22 (22)
Closed
177 (177)
More items
  • Comfortable display density
  • Compact display density

  • Cap the Schwarz screener cache and add a clear function.

    #272·Harshdeep-creator opened Nov 10, 2026·5 tasks done·
    ·
    1

  • Fix electrostatic_potential threshold_dist scaling and make_contractions tuple handling

    #271·alok-108 opened Nov 6, 2026·
    ·
    1

  • Fix Hermiticity and anti-symmetry for momentum and angular momentum (#268)

    #269·alok-108 opened Nov 3, 2026·
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    1

  • fix: correct 3D normalization and upper bounds in screening calculations (#246, #243)

    #267·alok-108 opened Nov 3, 2026·
    ·
    2
    5

  • fixed colab button

    #262·swinilohani616-dot opened Oct 14, 2026·3 of 5 tasks·
    ·
    2

  • add basis sets

    #251·Aydin-Bagheri opened Jun 1, 2026·
    ·
    7

  • Refactor: Split from_iodata and from_pyscf wrappers into independent modules

    #250·dhruvch12 opened Apr 15, 2026·
    ·
    1
    1

  • WIP: Implement cibuildwheel pipeline for libcint distribution

    #249·dhruvch12 opened Mar 25, 2026·2 of 5 tasks·
    ·

  • fix: correct compute_contraction_upper_bond typo

    #244·Ao-chuba opened Mar 9, 2026Member·
    ·
    1
    1

  • WoC: Final combined implementation (Weeks 1–5)

    #236·kir943 opened Mar 2, 2026·
    ·
    36

  • added direct support for Basis-Set-Exchange

    #223·Davda-James opened Jan 1, 2026·2 tasks done·
    ·
    1

  • Add screening to point charge and related quantities and tests

    #219·marco-2023 opened Oct 26, 2025Contributor·4 tasks done·
    ·
    3

  • Add screening to stress tensor module

    #218·marco-2023 opened Oct 25, 2025Contributor·5 tasks done·
    ·
    4

  • Add notebook for screening

    #215·ohzde opened Sep 29, 2025Contributor·1 of 5 tasks·
    ·

  • Fix pre-commit errors

    #193·leila-pujal opened Jul 10, 2024Contributor·2 of 5 tasks·
    ·
    3

  • Fix memory usage issue in evaluate_density (#121)

    #191·msricher opened Jun 26, 2024Collaborator·5 tasks done·
    ·
    5

  • Add profiling capabilities to GBasis

    #190·msricher opened Jun 26, 2024Collaborator·5 tasks done·
    ·
    2

  • Add functions for 1rdms and 2-body exchange hole

    #165·sanchezw17 opened Jan 29, 2024·1 of 5 tasks·
    ·
    17

  • Add nuclear gradient functions

    #164·msricher opened Jan 24, 2024Collaborator·1 of 5 tasks·
    ·
    1

  • Autograd

    #153·RichRick1 opened Jan 11, 2024Collaborator·
    ·
    3

  • Fix linters and installation using editable mode

    #151·Ali-Tehrani opened Jan 10, 2024Contributor·1 task·
    ·
    9

  • Add tests for density evaluations

    #94·kimt33 opened Jun 26, 2019Contributor·5 tasks done·
    ·
    9
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