All pull requests

Pull requests

• PR-[10] - feat: add Windows CI support

  #258·San1357 opened Aug 9, 2026Contributor·

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• PR - [9] Bind 3-center 2-electron integrals, add cartesian support via macro type parameter

  #257·San1357 opened Jul 23, 2026Contributor·

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• PR-8: Feat- Bind gradient and GIAO/magnetic integrals + cleanup

  #256·San1357 opened Jul 8, 2026Contributor·

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• PR-7 — feat: add C shell-loop bindings for point_charge, moment, momentum & tests

  #255·San1357 opened Jun 27, 2026Contributor·

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• PR-6 - feat: add C shell loop binding for 2-electron ERI

  #254·San1357 opened Jun 24, 2026Contributor·

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• add basis sets

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

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• Refactor: Split from_iodata and from_pyscf wrappers into independent modules

  #250·dhruvch12 opened Apr 15, 2026·

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• WIP: Implement cibuildwheel pipeline for libcint distribution

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

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• fix: correct compute_contraction_upper_bond typo

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

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

  #236·kir943 opened Mar 2, 2026·

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• added direct support for Basis-Set-Exchange

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

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• Add screening to point charge and related quantities and tests

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

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• Add screening to stress tensor module

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

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• Add notebook for screening

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

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• Fix pre-commit errors

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

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• Fix memory usage issue in evaluate_density (#121)

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

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• Add profiling capabilities to GBasis

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

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

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

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• Add nuclear gradient functions

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

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• Autograd

  #153·RichRick1 opened Jan 11, 2024Collaborator·

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• Fix linters and installation using editable mode

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

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• Add tests for density evaluations

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

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  9