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Pull requests: pyscf/pyscf

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Pull requests list

Fix Gv shape in pbc/30-overlap_periodic_cell.py example (closes #2961)
#3354 opened Jul 26, 2026 by physbean Loading…
1
1
Fix divide-by-zero in selected_ci.contract_2e when nelec contains zero (fixes #3091)
#3353 opened Jul 26, 2026 by physbean Loading…
1
Fix numpy.int32 overflow in PBC DFT aft.py nij buffer allocation (closes #3346)
#3351 opened Jul 25, 2026 by physbean Loading…
1
Fix #3342 (pbc KUHF get_occ when nelecb==0)
#3348 opened Jul 24, 2026 by MatthewRHermes Collaborator Loading…
Fix UnboundLocalError in pbc KUHF get_occ when there are no beta electrons
#3343 opened Jul 20, 2026 by SAY-5 Loading…
1
2
Fix UHF gradients for selected atoms
#3341 opened Jul 19, 2026 by wtpeter Loading…
1
Fix ft_aopair/ft_ao silent broadcasting error for 1D Gv
#3340 opened Jul 18, 2026 by jeanwsr Collaborator Loading…
1
Add pob-DZVP-rev2 and pob-TZVP-rev2 all-electron solid-state basis sets
#3337 opened Jul 18, 2026 by manassharma07 Contributor Loading…
5
Fetch libxc 7.1.1
#3336 opened Jul 17, 2026 by susilehtola Contributor Loading…
@sunqm
2
Prevent premature Krylov termination in CPHF and UCPHF solves
#3334 opened Jul 17, 2026 by sahilmathur254 Loading…
1
2
Fix basis projection in nearly linearly dependent basis sets
#3333 opened Jul 17, 2026 by jeanwsr Collaborator Loading…
Continue SCF after rejected smearing extra cycles
#3331 opened Jul 17, 2026 by psiQAQ Contributor • Draft
4
Add Windows installed-wheel CI
#3328 opened Jul 17, 2026 by psiQAQ Contributor Loading…
5
Einsum consistency
#3294 opened Jul 4, 2026 by mljchen102 Loading…
4
Add AI_POLICY.md
#3283 opened Jun 22, 2026 by sunqm Collaborator • Draft
Implement density-based basis set correction (DBBSC)
#3268 opened Jun 17, 2026 by foxtran Contributor Loading…
1
1
add AOCache for pbc fftdf dft gradient and response function
#3256 opened Jun 12, 2026 by Warlocat Contributor Loading…
6
Add support for having ECPs in MM embedding
#3172 opened Mar 24, 2026 by bogdanoff Contributor Loading…
3
Add DF complex RCCSD
#3114 opened Feb 4, 2026 by RHSong Loading…
3
Change default breaksym to False in _from_rhf_init_dm to improve GHF convergence
#3057 opened Nov 21, 2025 by puzhichen Contributor Loading…
4
Update boys.py
#2497 opened Nov 4, 2024 by peggjt Loading…
1
Use the logger instead of stderr for warnings in the pbc modules
#2316 opened Jul 12, 2024 by william-dawson Loading…
9
fixing frozen for FNO
#2021 opened Jan 11, 2024 by hongzhouye Contributor • Draft
9
Add DCSD
#1858 opened Sep 11, 2023 by verena-neufeld Contributor • Draft
4
Use normalized error basis in DIIS
#1124 opened Dec 8, 2021 by susilehtola Contributor Loading…
8
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