Skip to content

Pull requests: pyscf/pyscf

New pull request New
24 Open 1,239 Closed
24 Open 1,239 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Reviews
Filter by reviews
No reviews Review required Approved review Changes requested
Assignee
Filter by who’s assigned
Assigned to nobody Loading
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Pull requests list

Fix #2773 (cf. #3166)
#3176 opened Mar 25, 2026 by MatthewRHermes Loading…
1
Add support for having ECPs in MM embedding
#3172 opened Mar 24, 2026 by bogdanoff Loading…
3
Update ccECP from pseudopotentiallibrary
#3171 opened Mar 23, 2026 by emersonhsieh Loading…
Adjust auxbasis basis response level in density fitting hessian methods
#3169 opened Mar 19, 2026 by sunqm Loading…
Allow to skip run() for intermediate instances in a method chain
#3168 opened Mar 19, 2026 by sunqm Loading…
1
Fix UnboundLocalError in to_gpu interface
#3167 opened Mar 18, 2026 by sunqm Loading…
Handle ghost atoms in QM/MM interface (fix #3155)
#3162 opened Mar 14, 2026 by sunqm Loading…
Load default cell and kpts in KGHF.get_hcore
#3161 opened Mar 14, 2026 by sunqm Loading…
Fix PBC nuclear gradients fft_jk.get_k_e1 with exxdiv=ewald
#3158 opened Mar 10, 2026 by sunqm Loading…
Refactor smearing
#3154 opened Mar 8, 2026 by sunqm Loading…
Errors in AO values caused by an incorrect diffuseness estimator
#3153 opened Mar 8, 2026 by sunqm Loading…
Fix POSCAR parser bug introduced by #3128
#3151 opened Mar 5, 2026 by sunqm Loading…
Edge case for the frozen attribute
#3145 opened Feb 23, 2026 by sunqm Loading…
improve memory handling in the ccdf gdf builder
#3143 opened Feb 23, 2026 by gauravharsha Loading…
Add PBC lo + Refactor molecular lo
#3127 opened Feb 15, 2026 by hongzhouye Loading…
9
Add DF complex RCCSD
#3114 opened Feb 4, 2026 by RHSong Loading…
3
WIP Faster SGX and SGX Gradients
#3076 opened Dec 17, 2025 by kylebystrom • Draft
Change default breaksym to False in _from_rhf_init_dm to improve GHF convergence
#3057 opened Nov 21, 2025 by puzhichen 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 • Draft
9
Add DCSD
#1858 opened Sep 11, 2023 by verena-neufeld • Draft
4
Use normalized error basis in DIIS
#1124 opened Dec 8, 2021 by susilehtola Loading…
8
WIP: implement the superposition of fitted atomic potentials guess
#566 opened Mar 24, 2020 by susilehtola Loading…
1
ProTip! Mix and match filters to narrow down what you’re looking for.