Tags

Tags give the ability to mark specific points in history as being important

  • v0.4.0

    protected
    83e9ef54 · release: v0.4.0 · 
    vibe-qc 0.4.0

Second tagged release. End-to-end EWALD_3D periodic SCF across
{RHF, UHF, RKS, UKS} × {Γ-only, multi-k}; ECP support via libecpint;
v0.4 API polish; level shift + Fermi-Dirac smearing on the periodic
SCF side; bundled basis + ECP libraries ship in the wheel.

See CHANGELOG.md [0.4.0] section for full notes.

  • archive/claude-peaceful-buck-f8ecfc

    b272066a · Phase PR1 (partial): Hirshfeld stockholder atomic charges ·

  • v0.1.0

    protected
    c2705bdf · Release v0.1.0 — bump version, add banner + library-version reporting · 
    vibeqc 0.1.0

First tagged release.

Molecular: RHF, UHF, RKS, UKS, RMP2, UMP2 with analytic gradients,
Pulay DIIS, SAD/Hcore guesses, validated against PySCF to machine
precision. 500+ XC functionals via libxc.

Periodic: 1D/2D/3D infrastructure, Gamma-only and multi-k RHF,
multi-k KS-DFT (LDA/GGA). spglib for crystal symmetry. POSCAR I/O.
Monkhorst-Pack k-meshes with IBZ reduction. Periodic results are
validated in the molecular-limit regime; 3D bulk goes quantitative
in v0.2.0 when Ewald lands.

Basis sets: 90 standard molecular bases from libint plus pob-TZVP,
pob-TZVP-rev2, pob-DZVP-rev2 (Peintinger-Vilela Oliveira-Bredow
solid-state bases) imported via a CRYSTAL-format parser.

Documentation: Sphinx + Furo + MyST at docs/, MPL 2.0 license,
276 regression tests.