Tags

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

  • v0.9.1

    protected
    50f8a2bf · release: v0.9.1 · 
    vibe-qc 0.9.1

Patch release on top of v0.9.0 (Knowles's Kingfisher). 13 curated
fixes from the v0.9.0 stabilization — QVF contract, solver
audit (DMRG/v2RDM), BIPOLE init, symmetry edge case, pob-* citation
headers, privacy + CI hardening. No new features. See CHANGELOG.md.

  • v0.9.0

    protected
    e85fa47c · release: v0.9.0 — Knowles's Kingfisher · 
    vibe-qc 0.9.0 — Knowles's Kingfisher

Wavefunction methods (FCI / Selected-CI / DMRG / v2RDM) via
vibeqc.solvers; native D4 dispersion backend (MPL-2.0);
semiempirical DFTB structure-optimization stack (DFTB0 / SCC-DFTB,
68 elements); M-series crystal symmetry; BIPOLE periodic driver
(Γ-only).

See CHANGELOG.md for full release notes, including the honest
"Known issues" section — v0.9.0 ships ship-then-iterate;
residuals tracked for 0.9.1.

  • v0.8.3

    protected
    fc44d783 · release: v0.8.3 · 
    vibe-qc 0.8.3 — Grimme's Gecko (patch)

  • v0.8.2

    protected
    cb79bb19 · release: v0.8.2 · 
    vibe-qc 0.8.2 — Grimme's Gecko (patch)

  • v0.8.1

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    590c6a25 · release: v0.8.1 · 
    vibe-qc 0.8.1 — Grimme's Gecko (patch)

  • v0.8.0

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    050d2a21 · release: v0.8.0 · 
    vibe-qc 0.8.0 — Grimme's Gecko

  • v0.7.14

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    7b64f469 · release: v0.7.14 · 
    vibe-qc 0.7.14 — Whitten's Bridge (patch)

  • v0.7.13

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    73677d3b · release: v0.7.13 · 
    vibe-qc 0.7.13 — Whitten's Bridge (patch)

  • v0.7.12

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    118764cf · release: v0.7.12 · 
    vibe-qc 0.7.12 — Whitten's Bridge (patch)

  • v0.7.11

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    40717ee4 · release: v0.7.11 · 
    vibe-qc 0.7.11 — Whitten's Bridge (patch)

  • v0.7.10

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    930891e1 · release: v0.7.10 · 
    vibe-qc 0.7.10 — Whitten's Bridge (patch)

  • v0.7.9

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    f2376acf · release: v0.7.9 · 
    vibe-qc 0.7.9 — Whitten's Bridge (patch)

  • v0.7.8

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    842f64ea · release: v0.7.8 · 
    vibe-qc 0.7.8 — Whitten's Bridge (patch)

  • v0.7.7

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    6dc6db1d · release: v0.7.7 · 
    vibe-qc 0.7.7 — Whitten's Bridge (patch)

  • v0.7.6

    protected
    d3913159 · release: v0.7.6 · 
    vibe-qc 0.7.6 — Whitten's Bridge (patch)

  • v0.7.5

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    06af03cd · release: v0.7.5 (Fix C — RHF/UHF/UKS f-shell gradient) · 
    vibe-qc 0.7.5 — Fix C (f-shell gradient bug fully resolved)

Patch release on top of v0.7.4 (Whitten's Bridge). Inherits codename.

The direct 4-index ERI gradient kernel
(cpp/src/gradient.cpp::two_electron_gradient_contribution for RHF
and ..._uhf for UHF/UKS) is rewritten as a canonical 1/8 shell-
quartet loop + angular-momentum-canonical reorder before
engine.compute(). The reorder bypasses libint's internal
swap_tbra / swap_tket / swap_braket + DerivMapGenerator path that
produced wrong derivative-to-atom routing on f-shell mixed-l
quartets.

Validation:

  * H2CO/def2-tzvp gradient: ~5e-11 Ha/bohr vs PySCF (was ~25 mHa
    pre-fix).
  * Cs-zero atom 0 c=1 (y): 1e-13 Ha/bohr (was +11 mHa pre-fix).
  * Thread determinism: ~1e-15 spread across OMP=1/4/8 (was ~35 mHa
    spread pre-fix).
  * All 51 gradient tests pass; previously xfail-marked PySCF parity
    test now passes by 5 orders of magnitude.
  * F atom UHF/def2-tzvp: 4e-13 Ha vs PySCF (machine precision).
  * H2CO B3LYP/def2-tzvp: 0.6 µHa diff (grid quadrature, not bug).

The v0.7.3 Fix D auto-route through DF on f-shell bases is removed;
the _auto_df_for_fshell kwarg survives as a no-op for one release of
backwards compatibility (will be removed in v0.8.0).

Known gap deferred to v0.13.5 certification matrix
(HANDOVER_CROSS_CODE_PARITY.md): the DF gradient path still has a
separate ~2 mHa residual on heavy-atom-z components in
cpp/src/df.cpp::compute_3c_eri_gradient_weighted. The direct path is
the rock-solid default again.

  • v0.7.4

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    2222e2d9 · release: v0.7.4 · 
    vibe-qc 0.7.4 — Whitten's Bridge (patch)

  • v0.7.3

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    2b5531d9 · v0.7.3 release prep: version bump, codename, CHANGELOG · 
    v0.7.3 — Whitten's Bridge — DF wiring into the regression runner

  • v0.7.2

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    98973780 · v0.7.2 release prep: version bump, codename, CHANGELOG · 
    v0.7.2 — Boys' Crucible — density fitting + fault-isolated regression suite

  • v0.7.1

    protected
    4093e76f · v0.7.1 release prep: version bump, codename, CHANGELOG · 
    v0.7.1 — Pulay's Triangle — cross-code parity layer