"""Fetch missing basis sets from the Basis Set Exchange. Implements action item #1 of ``docs/basisset_dev/ROADMAP_BASIS_LIBRARY.md``: pulls the high- priority all-electron bases that the 2026-05-08 review flagged as missing from the vibe-qc bundle. Usage:: .venv/bin/pip install basis-set-exchange .venv/bin/python scripts/basisset_dev/fetch_from_bse.py --priority high ./scripts/setup_basis_library.sh # promote custom/ → basis/ The fetcher writes to ``python/vibeqc/basis_library/custom/`` so the existing setup pipeline picks them up unchanged. Each file gets a ``! vibeqc-fetched ...`` header naming the source and date. What this fetcher does NOT do (by design): * It does not pull bases blocked on libecpint or relativistic Hamiltonian. The "blocked" list in the roadmap stays out of scope here. * It does not touch ``basis/`` directly — that's the setup script's job. * It does not run libint to verify each fetched basis loads — add a regression test ( ``tests/basisset_dev/test_basis_library_load.py``) for that. The set of names it knows about is a Python dict at the bottom of this file, derived from ``docs/basisset_dev/ROADMAP_BASIS_LIBRARY.md``. Update both together. """ from __future__ import annotations import argparse import datetime import sys from pathlib import Path PACKAGE_ROOT = Path(__file__).resolve().parents[2] / "python" / "vibeqc" / "basis_library" CUSTOM_DIR = PACKAGE_ROOT / "custom" # (vibe-qc canonical name → BSE basis-set identifier, priority, comment) # Priorities: "highest", "high", "medium", "low" — match the roadmap. # Canonical names are lowercased; libint resolves names case-insensitively. TARGETS: list[tuple[str, str, str, str]] = [ # ---- pcseg family (Jensen segmented polarisation-consistent) ---- ("pcseg-0", "pcseg-0", "high", "DZ unpolarised; replaces 3-21G in DFT roles"), ("pcseg-1", "pcseg-1", "highest", "DFT-optimal DZ"), ("pcseg-2", "pcseg-2", "highest", "DFT-optimal TZ — best on diet-GMTKN55 (Pitman 2024)"), ("pcseg-3", "pcseg-3", "medium", ""), ("pcseg-4", "pcseg-4", "low", ""), ("aug-pcseg-0", "aug-pcseg-0", "medium", ""), ("aug-pcseg-1", "aug-pcseg-1", "high", ""), ("aug-pcseg-2", "aug-pcseg-2", "high", "TDDFT, anions"), ("aug-pcseg-3", "aug-pcseg-3", "low", ""), ("aug-pcseg-4", "aug-pcseg-4", "low", ""), # ---- pc family (Jensen general-contraction; less common) ---- ("pc-0", "pc-0", "medium", ""), ("pc-1", "pc-1", "medium", ""), ("pc-2", "pc-2", "medium", ""), ("pc-3", "pc-3", "low", ""), ("pc-4", "pc-4", "low", ""), ("aug-pc-0", "aug-pc-0", "low", ""), ("aug-pc-1", "aug-pc-1", "low", ""), ("aug-pc-2", "aug-pc-2", "medium", ""), ("aug-pc-3", "aug-pc-3", "low", ""), ("aug-pc-4", "aug-pc-4", "low", ""), # ---- Pople with diffuse augmentation ---- ("6-31+g**", "6-31+G**", "high", "Pople DZ + diffuse + polarisation"), ("6-31++g**", "6-31++G**", "high", "best DZ basis per Pitman 2024"), ("6-311+g**", "6-311+G**", "medium", ""), ("6-311+g(2d,p)", "6-311+G(2d,p)", "low", ""), ("6-311++g", "6-311++G", "low", ""), ("6-311++g**", "6-311++G**", "medium", ""), # ---- Karlsruhe modified def2 (3c carriers; data only — needs gCP+D3/D4) ---- ("def2-mtzvp", "def2-mTZVP", "high", "B97-3c carrier (with gCP+D3)"), ("def2-mtzvpp", "def2-mTZVPP", "high", "r2SCAN-3c carrier (with gCP+D4)"), # ---- Karlsruhe relativistic counterparts ---- # (Data only — meaningful use awaits a relativistic Hamiltonian.) ("dhf-sv(p)", "dhf-SV(P)", "medium", "blocked on rel. Hamiltonian for use"), ("dhf-svp", "dhf-SVP", "medium", "same"), ("dhf-tzvp", "dhf-TZVP", "medium", "same"), ("dhf-tzvpp", "dhf-TZVPP", "medium", "same"), ("dhf-qzvp", "dhf-QZVP", "low", "same"), ("dhf-qzvpp", "dhf-QZVPP", "low", "same"), ("x2c-tzvpall", "x2c-TZVPall", "high", "blocked on X2C Hamiltonian for use"), ("x2c-tzvpall-s", "x2c-TZVPall-s", "medium", "NMR-tuned X2C"), ("x2c-tzvpall-2c","x2c-TZVPall-2c","medium", "two-component X2C"), # ---- Grimme vDZP (ωB97X-3c carrier; needs ECP for use) ---- ("vdzp", "Grimme vDZP", "high", "ωB97X-3c carrier — uses ECPs (libecpint blocker)"), # ---- Hay-Wadt LANL ECPs (legacy; libecpint blocker for use) ---- ("lanl2dz", "LANL2DZ", "low", "deprecated — UI label: prefer def2-TZVP+def2-ECP"), ("lanl2dzdp", "LANL2DZdp", "low", "same"), ("lanl2tz", "LANL2TZ", "low", "same"), ("lanl08", "LANL08", "low", "same"), ("lanl08(d)", "LANL08(d)", "low", "same"), ("lanl08(f)", "LANL08(f)", "low", "same"), # ---- Dunning "tight d" for hypervalent ---- ("cc-pv(d+d)z", "cc-pV(D+d)Z", "medium", "tight-d hypervalent"), ("cc-pv(t+d)z", "cc-pV(T+d)Z", "medium", ""), ("cc-pv(q+d)z", "cc-pV(Q+d)Z", "medium", ""), ("cc-pv(5+d)z", "cc-pV(5+d)Z", "low", ""), ("aug-cc-pv(d+d)z","aug-cc-pV(D+d)Z","medium", ""), ("aug-cc-pv(t+d)z","aug-cc-pV(T+d)Z","medium", ""), ("aug-cc-pv(q+d)z","aug-cc-pV(Q+d)Z","medium", ""), ("aug-cc-pv(5+d)z","aug-cc-pV(5+d)Z","low", ""), # ---- Dunning partially-augmented (jul-/jun-, the "ma-" equivalents in BSE) ---- ("jul-cc-pv(t+d)z","jul-cc-pV(T+d)Z","medium", "partial aug, smaller than aug-"), ("jun-cc-pv(t+d)z","jun-cc-pV(T+d)Z","medium", "even smaller partial aug"), ("jul-cc-pv(d+d)z","jul-cc-pV(D+d)Z","low", ""), ("jul-cc-pv(q+d)z","jul-cc-pV(Q+d)Z","low", ""), # ---- Dunning core-valence ---- ("cc-pcvdz", "cc-pCVDZ", "medium", ""), ("cc-pcvtz", "cc-pCVTZ", "medium", ""), ("cc-pcvqz", "cc-pCVQZ", "medium", ""), ("aug-cc-pcvdz", "aug-cc-pCVDZ", "medium", ""), ("aug-cc-pcvtz", "aug-cc-pCVTZ", "medium", ""), ("aug-cc-pcvqz", "aug-cc-pCVQZ", "medium", ""), # ---- ANO families (multireference) ---- ("ano-rcc-vdz", "ANO-RCC-VDZ", "medium", ""), ("ano-rcc-vdzp", "ANO-RCC-VDZP", "medium", ""), ("ano-rcc-vtz", "ANO-RCC-VTZ", "medium", ""), ("ano-rcc-vtzp", "ANO-RCC-VTZP", "high", "multiref TM standard"), ("ano-rcc-vqzp", "ANO-RCC-VQZP", "medium", ""), ("ano-r", "ANO-R", "medium", ""), ("ano-r0", "ANO-R0", "medium", ""), ("ano-r1", "ANO-R1", "medium", ""), ("ano-r2", "ANO-R2", "medium", ""), ("ano-r3", "ANO-R3", "low", ""), # ---- Polarisability ---- ("sadlej-pvtz", "Sadlej pVTZ", "medium", "polarisability"), ("sadlej+", "Sadlej+", "low", ""), # ---- Property-specific NMR (data only — needs NMR kernel for use) ---- ("pcs-0", "pcS-0", "medium", "NMR shielding (blocked on NMR kernel)"), ("pcs-1", "pcS-1", "medium", "same"), ("pcs-2", "pcS-2", "medium", "same"), ("pcs-3", "pcS-3", "low", "same"), ("aug-pcs-1", "aug-pcS-1", "medium", "same"), ("aug-pcs-2", "aug-pcS-2", "medium", "same"), ("pcseg-s-0", "pcSseg-0", "medium", "segmented NMR shielding"), ("pcseg-s-1", "pcSseg-1", "medium", "same"), ("pcseg-s-2", "pcSseg-2", "medium", "same"), ("pcj-0", "pcJ-0", "medium", "NMR J-coupling (blocked on NMR kernel)"), ("pcj-1", "pcJ-1", "medium", "same"), ("pcj-2", "pcJ-2", "medium", "same"), ("pcj-3", "pcJ-3", "low", "same"), # ---- Sapporo-DKH3 (relativistic alternatives to dhf/x2c) ---- ("sapporo-dkh3-dzp", "Sapporo-DKH3-DZP", "low", "DKH3 alternative to dhf-SVP"), ("sapporo-dkh3-tzp", "Sapporo-DKH3-TZP", "low", "DKH3 alternative to dhf-TZVP"), ("sapporo-dkh3-qzp", "Sapporo-DKH3-QZP", "low", ""), # ---- Cologne DKH2 ---- ("cologne-dkh2", "Cologne DKH2", "low", "DKH2 light-element basis"), ("sarc-dkh2", "SARC-DKH2", "low", "Stuttgart Augmented Rel. Core DKH2"), ("sarc2-qzv-dkh2","SARC2-QZV-DKH2","low", ""), ("sarc2-qzvp-dkh2","SARC2-QZVP-DKH2","low", ""), ] def fetch(canonical: str, bse_name: str, *, comment: str = "") -> Path: """Fetch one basis from BSE and write it to ``custom/.g94``.""" try: from basis_set_exchange import api # type: ignore[import-not-found] except ImportError as exc: raise RuntimeError( "fetch_from_bse needs basis-set-exchange installed; " "pip install basis-set-exchange" ) from exc target = CUSTOM_DIR / f"{canonical}.g94" text = api.get_basis( name=bse_name, elements=None, # all elements BSE has for this basis fmt="gaussian94", header=True, # include BSE's own provenance header ) today = datetime.date.today().isoformat() vibeqc_header = ( f"! vibeqc-fetched from Basis Set Exchange on {today}.\n" f"! BSE name: {bse_name}\n" f"! Canonical name in vibe-qc: {canonical}\n" f"! Note: {comment}\n" f"!\n" ) target.write_text(vibeqc_header + text) return target PRIORITY_ORDER = {"highest": 0, "high": 1, "medium": 2, "low": 3} def main(argv: list[str] | None = None) -> int: p = argparse.ArgumentParser(description=__doc__) p.add_argument( "--priority", choices=("highest", "high", "medium", "low", "all"), default="high", help="fetch all targets at this priority OR HIGHER (default: high)", ) p.add_argument( "--name", action="append", default=None, help="fetch one specific canonical name; may be repeated", ) p.add_argument( "--list", action="store_true", help="list targets and their status, do not fetch", ) p.add_argument( "--dry-run", action="store_true", help="show what would be fetched, do not download", ) args = p.parse_args(argv) threshold = ( 4 if args.priority == "all" else PRIORITY_ORDER[args.priority] ) if args.name: candidates = [ (c, b, pri, com) for (c, b, pri, com) in TARGETS if c in set(args.name) ] else: candidates = [ (c, b, pri, com) for (c, b, pri, com) in TARGETS if PRIORITY_ORDER[pri] <= threshold ] if args.list: for c, b, pri, com in candidates: present = "✅" if (CUSTOM_DIR / f"{c}.g94").exists() else "❌" print(f"{present} {c:24s} ({pri:7s}) ← BSE:{b:24s} {com}") return 0 rc = 0 fetched: list[str] = [] for c, b, pri, com in candidates: if (CUSTOM_DIR / f"{c}.g94").exists(): print(f"= skip {c} (already shipped)") continue if args.dry_run: print(f"+ would fetch {c} from BSE:{b}") continue try: target = fetch(c, b, comment=com) print(f"+ {c} → {target.relative_to(PACKAGE_ROOT.parents[1])}") fetched.append(c) except Exception as exc: # noqa: BLE001 print(f"FAIL {c} ({b}): {exc}", file=sys.stderr) rc = 1 if fetched and not args.dry_run: print() print(f"fetched {len(fetched)} bases. Now run:") print(" ./scripts/setup_basis_library.sh") print("to promote custom/ → basis/, then run the load-test:") print(" .venv/bin/python -m pytest tests/basisset_dev/test_basis_library_load.py") return rc if __name__ == "__main__": raise SystemExit(main())