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Pull requests: pyscf/pyscf
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pbc/df: chunk kpt-pairs in CCGDFBuilder.outcore_auxe2 to avoid OOM
#3257
opened Jun 14, 2026 by
gauravharsha
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add AOCache for pbc fftdf dft gradient and response function
#3256
opened Jun 12, 2026 by
Warlocat
Contributor
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GW improvements: self-consistent PBC GW routines
#3244
opened Jun 9, 2026 by
lijiachen417
Contributor
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Fixed KeyError for MM ECPs in project_to_atomic_orbitals
#3243
opened Jun 9, 2026 by
ndolin
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GW improvements: molecular GW routines
#3236
opened Jun 4, 2026 by
lijiachen417
Contributor
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GW improvements: Bethe-Salpeter equation
#3228
opened May 29, 2026 by
lijiachen417
Contributor
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Add TREXIO interface in pyscf.tools.trexio
#3226
opened May 27, 2026 by
susilehtola
Contributor
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8 tasks done
Add support for having ECPs in MM embedding
#3172
opened Mar 24, 2026 by
bogdanoff
Contributor
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Change default breaksym to False in _from_rhf_init_dm to improve GHF convergence
#3057
opened Nov 21, 2025 by
puzhichen
Contributor
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