Tags

v0.7.0

v0.7.0 — Löwdin's Compass — periodic SCF correctness + linear-dependence program

Headline deliverables:

* **Periodic SCF gauge fix.** Translation invariance restored to
  FFT precision (~5e-6 Ha) on H₂/STO-3G/L=30. Molecular-limit
  energy improved from -1.114878 → -1.115774 Ha (within 0.94 mHa
  of the molecular reference -1.116714 Ha). Dense-ionic crystals
  (LiH conventional rocksalt) iter-1 over-binding dropped from
  -1647 Ha to physical -50 Ha — the V_ne dispatch + Madelung
  reconciliation closed the long-standing gauge inconsistency
  between the FFT-Poisson J build and the bare-libint V_ne sum.

* **Linear-dependence + screening program.** 10 public APIs across
  5 new modules: scf_preflight_overlap_check, eigs_preflight,
  optimize_truncation (default-ON in all 8 SCF drivers),
  disambiguate_critical_overlap (CRYSTAL TOLINTEG distinction),
  make_basis(..., exp_to_discard=...) with full per-primitive
  drop transparency, canonical / Lehtola pivoted Cholesky / symmetric
  orthogonalisation methods.

* **Active-settings dump** at SCF startup in all 8 periodic drivers
  for full reproducibility (every overridable knob printed).

* **Automated regression suite** (examples/regression/, wave 1).
  6/6 molecule cases pass; periodic systems ready for planext.

Codename "Löwdin's Compass" honours Per-Olov Löwdin's 1970 canonical-
orthogonalisation paper (Adv. Quantum Chem. 5, 185), the conceptual
heart of this release's linear-dependence work.

References landed in code + docstrings:
- Lykos & Schmeising J. Chem. Phys. 35, 288 (1961)
- Löwdin Adv. Quantum Chem. 5, 185 (1970)
- Peintinger, Vilela Oliveira, Bredow J. Comput. Chem. 34, 451 (2013)
- VandeVondele & Hutter J. Chem. Phys. 127, 114105 (2007)
- Searle, Bernasconi, Harrison ARCHER eCSE04-16 (2017)
- Vilela Oliveira et al J. Comput. Chem. 40, 2364 (2019)
- Lehtola J. Chem. Phys. 151, 241102 (2019)
- Ye & Berkelbach J. Chem. Theory Comput. 18, 1595 (2022)
- CRYSTAL23 manual: EIGS, TOLINTEG, OPTBASIS, basis-design Ch. 17

Co-Authored-By: Claude Opus 4.7 (1M context) <noreply@anthropic.com>

v0.6.3

v0.6.3 — Pulay's Owl (patch — docs hotfix: bug-warning + sponsorship + citation infra)

v0.6.2

vibe-qc 0.6.2 — Pulay's Owl (patch — divergence detection + v0.7-flagship promotion)

v0.6.1

vibe-qc 0.6.1 — Pulay's Owl (patch — periodic SCF Madelung-leak fix + SAD wiring)

v0.6.0

vibe-qc 0.6.0 — Pulay's Owl (periodic atomic gradients)

v0.5.6

vibe-qc 0.5.6 — Wilson's Otter (patch — cell-level Schwarz + SCF divergence exit + banner)

v0.5.5

vibe-qc 0.5.5 — Wilson's Otter (patch — Cauchy-Schwarz screening on periodic 2-e Fock build)

v0.5.4

vibe-qc 0.5.4

v0.5.3

vibe-qc 0.5.3 — Wilson's Otter (patch — verbosity levels + Python logging integration)

v0.5.2

vibe-qc 0.5.2 — Wilson's Otter (patch — perf log + .system manifest follow-on)

v0.5.1

vibe-qc 0.5.1 — Wilson's Otter (patch — live SCF logging + .system manifest)

v0.5.0

vibe-qc 0.5.0 — Wilson's Otter

v0.4.7

vibe-qc 0.4.7 — docs patch (first-run snippet + Furo TOC error)

archive/hotfix-0.4.7

v0.4.6

vibe-qc 0.4.6 — Schrödinger's Llama (runtime banner codename fix)

The v0.4.5 hotfix landed the docs-CI banner-loader fix (01967df)
but missed cherry-picking the upstream commit (28a019b) that
actually adds the codename catalogue to vibeqc.banner and threads
it into the runtime banner string. Result: import vibeqc;
print_banner() on v0.4.5 read 'Release v0.4.5' without the quoted
codename suffix the policy promises.

Cherry-picks 28a019b: adds vibeqc.banner.RELEASE_CODENAMES (public
catalogue keyed by X.Y.0 minors), vibeqc.banner.codename_for_version
(three-step lookup with PEP-440 dev-suffix stripping + patch-to-
minor fallback), and the codename suffix in _version_descriptor.

After this release, the banner reads
  Release v0.4.6 "Schrödinger's Llama"
on a tagged clean tree.

9 new tests in tests/test_banner_codename.py pin the catalogue
contract.

No library code changes.

v0.4.5

vibe-qc 0.4.5 — Schrödinger's Llama (Linux import + docs banner)

Two-fix patch release.

(1) docs/conf.py — landing-page banner on vibe-qc.com correctly
    identifies the release. Cherry-picks 01967df: load
    RELEASE_CODENAMES from python/vibeqc/banner.py via importlib
    so the CI build (which doesn't pip-install vibe-qc) still
    gets the catalogue. Banner now reads
    'Current release: 0.4.5 — Schrödinger's Llama'.

(2) Linux DT_RPATH vs DT_RUNPATH transitivity — import vibeqc
    still failed on Manjaro after v0.4.4 with
    ImportError: libcerfcpp.so.3. Two-prong fix:
      - cpp/CMakeLists.txt: -Wl,--disable-new-dtags on Linux
        forces transitive DT_RPATH for vibeqc_core.so.
      - scripts/build_libecpint.sh: -DCMAKE_INSTALL_RPATH='$ORIGIN'
        + BUILD_WITH_INSTALL_RPATH=ON; libecpint.so finds its own
        deps in the same install/lib via $ORIGIN.

No library code changes. 879 tests / 25 skipped / 1 xfailed at
v0.4.4 baseline.

v0.4.4

vibe-qc 0.4.4 — Schrödinger's Llama (Linux import fix)

Linux-blocker hotfix. import vibeqc failed on Linux glibc
systems (Manjaro reproducer, likely all distros) with

    ImportError: libxc.so.15: cannot open shared object file

even after a successful setup_native_deps.sh build. Cause: the
v0.4 vendoring commit added libxc / spglib / FFTW under
third_party/<dep>/install/ but only listed libint and libecpint
in the compiled-extension's rpath. macOS happened to find the
others via DYLD's fallback search; Linux's loader is strict.

Fix: foreach loop over all five vendored deps generates rpath
entries for each. Verified on macOS that import works with both
DYLD_LIBRARY_PATH and DYLD_FALLBACK_LIBRARY_PATH cleared.

No library code changes. 879 tests / 25 skipped / 1 xfailed at
v0.4.3 baseline.

v0.4.3

vibe-qc 0.4.3 — Schrödinger's Llama (update workflow)

Documentation + ergonomics patch release. No code changes.

Adds a turnkey 'update existing checkout' workflow:

  - scripts/update.sh — one command replaces the four-step manual
    sequence (git fetch + checkout + pull → setup_native_deps.sh
    → pip install + verify). Handles branch/tag/remote-only refs
    uniformly, detects venvs at common paths, prints the new
    banner. --ref REF (default release), --rebuild-native-deps,
    --help.
  - docs/updating.md — user-facing reference covering both the
    easy button and the manual equivalent. Wired into the
    Getting started toctree between running and tour.

No library code changes. 879 tests / 25 skipped / 1 xfailed
at v0.4.2 baseline.

v0.4.2

vibe-qc 0.4.2 — Schrödinger's Llama (docs)

Documentation-only patch release. Five docs-side fixes that improve
the first-10-minutes user experience without touching any code:

  - Landing-page install snippet now uses the orchestrator
    (scripts/setup_native_deps.sh) instead of pre-orchestrator
    per-dep build commands.
  - 'Your first calculation' save-as-and-run guidance + quickstart
    'How to run the snippets' preamble.
  - New docs/running.md as the single source of truth for 'how to
    run vibe-qc' (script vs notebook vs CLI).
  - examples/README.md 'Running an example' section + 30 example
    Run: docstrings updated.
  - Landing page renders a 'Current release: X.Y.Z — codename' tip
    box. Codename catalogue (RELEASE_CODENAMES) added to
    docs/conf.py with v0.1.0=First Light, v0.4.0=Schrödinger's Llama,
    v0.5.0=Wilson's Otter; patch versions inherit their parent
    minor's codename.

CHANGELOG entries: see [0.4.2] block.

No library code changes. 879 tests / 25 skipped / 1 xfailed at
v0.4.1 baseline.

v0.4.1

vibe-qc 0.4.1 — Arch / Manjaro install fixes

Patch release. Five fixes to scripts/build_*.sh and docs/installation.md
that unblock the published install workflow on Arch / Manjaro
(CMake 4.x + Eigen 5 + libint 2.13.1 + system Boost):

  - build_libint.sh: dep-detection rewritten to use pkg-config + find,
    fixing the Eigen-5 false-negative on Arch.
  - build_libint.sh: -Wno-dev silences libint's pre-CMP0167 FindBoost
    chatter.
  - build_libint.sh: success message points at setup_native_deps.sh.
  - build_{libxc,spglib,fftw,libecpint}.sh: pass
    CMAKE_POLICY_VERSION_MINIMUM=3.5 (CMake 4.x dropped pre-3.5
    compat; libxc 7.0.0 / FFTW 3.3.10 / vendored libecpint deps need
    this until upstream bumps their declared minimums).
  - docs/installation.md: Arch / Manjaro section confirms Eigen 5 is
    fine; release_process.md gains a 'Cutting a patch release'
    workflow.

No library code changes. All 879 tests pass at v0.4.0 baseline.