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Pull requests: pyscf/pyscf

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Pull requests list

Add basis set keyword "def2-SV(P)"
#3383 opened Aug 6, 2026 by sunqm Collaborator Loading…
Use (4f)->[1f] for Barium in (ma-)def2-tzvp(p) basis sets
#3382 opened Aug 5, 2026 by awvwgk Contributor Loading…
1
3
support DOS via ASE
#3376 opened Aug 5, 2026 by jeanwsr Collaborator • Draft
security: allow disabling eval via environment variable
#3363 opened Jul 28, 2026 by sunqm Collaborator Loading…
Update dhf.py
#3361 opened Jul 27, 2026 by juanjoaucar Contributor Loading…
1
ignore/fix ruff 0.16 new errors
#3358 opened Jul 26, 2026 by jeanwsr Collaborator Loading…
4
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
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…
6
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
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
WIP: implement the superposition of fitted atomic potentials guess
#566 opened Mar 24, 2020 by susilehtola Contributor Loading…
1
ProTip! What’s not been updated in a month: updated:<2026-07-06.