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Commits

Commits on Mar 28, 2025

fix a bug in ecp parser

wxj6000
authored and
sunqm
committed

Commits on Feb 16, 2025

twine==6.0.1

wxj6000
authored and
sunqm
committed

Commits on Jan 26, 2025

Update default auxiliary basis for def2-mtzvp and def2-mtzvpp

wxj6000
authored and
sunqm
committed

Commits on Nov 18, 2024

Update the blacklist of dispersion correction

wxj6000
authored and
sunqm
committed

Commits on Aug 25, 2024

deallocate memory in libxc interfaces

wxj6000
authored and
sunqm
committed

Commits on Jun 18, 2024

change default basis linear dependence threshold (#2228)

wxj6000
and
sunqm
authored

Commits on Jun 3, 2024

bugfix in dispersion hessian (#2242)
wxj6000
authored

Commits on May 25, 2024

improve DFT APIs (#2187)

wxj6000
and
sunqm
authored

Commits on May 15, 2024

Commits on May 4, 2024

move auxbasis_response out of __init__ (#2192)
wxj6000
authored

Commits on May 3, 2024

fixing unit test for dftd3 and dftd4

wxj6000
authored and
sunqm
committed

Commits on Apr 15, 2024

DFTD3 & DFTD4 builder (#2161)

wxj6000
and
sunqm
authored

Commits on Apr 3, 2024

debug and simplify to_gpu (#2149)
wxj6000
authored

Commits on Mar 25, 2024

DFT wrapper supporting conventional DFT methods (#2084)

wxj6000
and
sunqm
authored

Commits on Dec 9, 2023

skip mol in to_gpu

wxj6000
authored and
sunqm
committed

Commits on Nov 19, 2023

native support dispersion correction (#1916)
wxj6000
authored

Commits on Nov 13, 2023

add 'max_cycle' to hessianbase

wxj6000
authored and
sunqm
committed

Commits on Oct 16, 2023

add pcm solvent models (#1884)
wxj6000
authored

Commits on Jun 7, 2023

Fixed the numerical issue in df hessian when the overlap matrix is ill-conditioned (#1754)
wxj6000
authored

Commits on Jan 30, 2023

fix molecular density fitting hessian bug (#1553)
wxj6000
authored