Commits

Commits on Mar 26, 2026

Commits on Mar 21, 2026

fix typo in Zn minao basis

Warlocat
authored and
sunqm
committed

Commits on Mar 18, 2026

dump nelecas in mcscf chkfile (#3164)
jeanwsr
authored
Support Cartesian basis + PCM

henryw7
authored and
sunqm
committed

Commits on Mar 13, 2026

Commits on Mar 11, 2026

Add get_rho_with_derivatives() function, add tests for get_rho() (#3157)
henryw7
authored
Fix a bug that PCM finds wrong radius of ECP atoms (#3159)

henryw7
and
sunqm
authored

Commits on Feb 24, 2026

fix for issue 3113 (#3137)

Mith13
and
sunqm
authored

Commits on Feb 21, 2026

Skips printing of velocity and magnetic dipole moments when ECP detected (#3130)

jevandezande
and
sunqm
authored
Fix a bunch of examples (#3133)

wangenau
and
sunqm
authored
gw utils package discovery

chillenb
authored and
sunqm
committed
Fix a bunch of warnings

wangenau
authored and
sunqm
committed
Update GTH basis set and pseudo potential databases
sunqm
committed
typo
sunqm
committed
Handle the estimate numbers in cif file
sunqm
committed
Adjust tests
sunqm
committed
Add cif parser
sunqm
committed
Add ase band_structure interface
sunqm
committed
Allow to specify unit in cell.lattice_vectors()
sunqm
committed
Improve atom_mass_list api
sunqm
committed
fix issue 3136

chillenb
authored and
sunqm
committed

Commits on Feb 19, 2026

Fix Python 3.7, add bounds, update version classifiers (#3132)
wangenau
authored

Commits on Feb 16, 2026

GW improvements (#3109)
chillenb
authored
force real orbitals for TRS KSCF

hongzhouye
authored and
sunqm
committed
remove doc saying direct_nosym requires real numbers

kevinsung
authored and
sunqm
committed
fix rsjk initialization (#3120)
chillenb
authored