Commits

History for

Commits on Jun 14, 2026

fix: fixed memory over allocation in PCM gradients (fixes #3246)

oliver-s-lee
authored and
sunqm
committed

Commits on Jun 13, 2026

Commits on Jun 10, 2026

handle NamedTemporaryFile on windows (#3229)
jeanwsr
authored

Commits on Jun 8, 2026

Support complex orbitals in GCCSD; enable SOC Hamiltonian for GCCSD (#3225)
sunqm
authored

Commits on Jun 7, 2026

use dll wrappers on windows (#3241)
jeanwsr
authored
scf: fix init_guess_by_mod_huckel signature so it can be called without arguments

Hongjiseung-ROK
authored and
sunqm
committed
Load basis from BSE if elements are missing from .dat (#3240)

allenjbTX
and
sunqm
authored

Commits on Jun 5, 2026

GW improvements: PBC G0W0 (#3222)

authored

Commits on Jun 3, 2026

Release 2.13.1 (#3232)

sunqm
and
jeanwsr
authored

Commits on May 27, 2026

Fix a batch of C-side correctness bugs across pbc, gto, vhf, dft, mcscf, ao2mo, mp, agf2 (#3214)

authored

Commits on May 24, 2026

handle stderr on win

jeanwsr
authored and
sunqm
committed

Commits on May 14, 2026

upgrade dispersion (#3209)
JiashuLiang
authored

Commits on May 11, 2026

Correctly fallback to loading ECP from basis-set-exchange

allenjbTX
authored and
sunqm
committed

Commits on May 9, 2026

Better SG1 radii parameter for ghost atom

henryw7
authored and
sunqm
committed

Commits on May 8, 2026

a few minor code simplifications and formatting in pyscf/tools
fchapoton
committed

Commits on May 3, 2026

two minor code enhancements in geom.py (+pep8 format)
fchapoton
committed

Commits on Apr 25, 2026

use abs
jeanwsr
committed
fix rotor type
jeanwsr
committed

Commits on Apr 20, 2026

Commits on Apr 15, 2026

Commits on Apr 12, 2026

Commits on Apr 6, 2026