"""Citation-database coverage for bundled basis families.

Two contracts, both per [AGENTS.md § 8](../AGENTS.md):

1. **No dangling routes.** Every key in `[routes.basis_sets]` in
   ``python/vibeqc/output/citations/database.toml`` must resolve to
   a basis that actually ships in
   ``python/vibeqc/basis_library/basis/``. A dangling route is a
   citation pointing at nothing — silently broken attribution if the
   route ever fires.

2. **Pinned coverage doesn't regress.** A snapshot of the bundled
   bases that currently have citation coverage (either a route or an
   inline ``! Originating publication: …`` header) is pinned in
   ``CURRENTLY_COVERED``. The test fails if any pinned basis loses
   its coverage — e.g. the citation route is dropped, or a custom
   ``.g94`` is regenerated from a source that strips the provenance
   header.

We do **not** assert full coverage of all 238 shipped bases — most
of libint's standard set arrives without inline citations and the
route table covers only the primary user targets. Expanding the
database is its own milestone per AGENTS.md § 8.
"""

from __future__ import annotations

import re
import sys
from pathlib import Path

import pytest

import vibeqc as _vq


BUNDLED_BASIS_DIR = Path(_vq.__file__).resolve().parent / "basis_library"
BASIS_DIR = BUNDLED_BASIS_DIR / "basis"
DATABASE_TOML = (
    Path(_vq.__file__).resolve().parent
    / "output" / "citations" / "database.toml"
)

if sys.version_info >= (3, 11):
    import tomllib
else:  # pragma: no cover — repo requires 3.11+ per AGENTS.md
    import tomli as tomllib

# Pople-syntax aliases: a route name on the left is considered to
# cover the shipped basis on the right. Gaussian convention treats
# ``6-31G(d)`` and ``6-31G*`` as the same basis; the route exists so
# user input that uses the parens form picks up the same citation.
# Update both halves together when adding a new alias route.
_ALIASES = {
    "6-31g(d)": "6-31g*",
    "631g*": "6-31g*",
    "sto3g": "sto-3g",
    "def2-svp-jkfit": "def2-svp-jk",
}

# Regex for "this file carries its own provenance header." Mirrors
# the conventions used by scripts/basisset_dev/fetch_from_bse.py
# (``! Originating publication: …``, ``! Fetched from: …``) and by
# hand-curated custom .g94 sources.
_PROVENANCE_RE = re.compile(
    r"^\s*!\s*("
    r"originating publication|citation|reference|fetched from|"
    r"cite|published in|published as|doi"
    r")\b",
    re.IGNORECASE,
)

# Pinned coverage snapshot — every basis listed here has either a
# citation route OR an inline provenance header today. The test
# enforces that this stays true. When you intentionally remove a
# basis (or its provenance), remove the corresponding entry here in
# the **same** commit.
CURRENTLY_COVERED: frozenset[str] = frozenset({
    # routed in [routes.basis_sets]
    "6-31g", "6-31g*",
    "6-31g**", "6-31gs", "6-31gss", "6-31g**-rifit",
    "6-311g**", "6-311gss", "6-311g**-rifit",
    "3-21g",
    "cc-pvdz", "cc-pvtz", "cc-pvqz",
    "cc-pv5z", "cc-pv6z", "cc-pv7z", "cc-pvtz-mini",
    "cc-pvdz-ri", "cc-pvdz-rifit",
    "cc-pvtz-ri", "cc-pvtz-rifit",
    "cc-pvqz-ri", "cc-pvqz-rifit",
    "cc-pv5z-ri", "cc-pv5z-rifit",
    "cc-pv6z-ri", "cc-pv6z-rifit",
    "cc-pvdz-jkfit", "cc-pvtz-jkfit", "cc-pvqz-jkfit", "cc-pv5z-jkfit",
    "cc-pvdz-f12", "cc-pvtz-f12", "cc-pvqz-f12",
    "cc-pvdz-pp-rifit", "cc-pvtz-pp-rifit", "cc-pvqz-pp-rifit", "cc-pv5z-pp-rifit",
    "cc-pwcvdz-rifit", "cc-pwcvtz-rifit", "cc-pwcvqz-rifit", "cc-pwcv5z-rifit",
    "cc-pwcvdz-pp-rifit", "cc-pwcvtz-pp-rifit",
    "cc-pwcvqz-pp-rifit", "cc-pwcv5z-pp-rifit",
    "augmentation-cc-pvdz", "augmentation-cc-pvtz", "augmentation-cc-pvqz",
    "augmentation-cc-pv5z", "augmentation-cc-pv6z", "augmentation-cc-pv7z",
    "augmentation-cc-pvdz-ri", "augmentation-cc-pvtz-ri",
    "augmentation-cc-pvqz-ri", "augmentation-cc-pv5z-ri",
    "augmentation-cc-pv6z-ri",
    "augmentation-cc-pvdz-jkfit", "augmentation-cc-pvtz-jkfit",
    "augmentation-cc-pvqz-jkfit", "augmentation-cc-pv5z-jkfit",
    "aug-cc-pvdz-cabs", "aug-cc-pvtz-cabs",
    "aug-cc-pvqz-cabs", "aug-cc-pv5z-cabs",
    "aug-cc-pvdz-rifit", "aug-cc-pvtz-rifit",
    "aug-cc-pvqz-rifit", "aug-cc-pv5z-rifit", "aug-cc-pv6z-rifit",
    "aug-cc-pvdz-pp-rifit", "aug-cc-pvtz-pp-rifit",
    "aug-cc-pvqz-pp-rifit", "aug-cc-pv5z-pp-rifit",
    "aug-cc-pwcvdz-rifit", "aug-cc-pwcvtz-rifit",
    "aug-cc-pwcvqz-rifit", "aug-cc-pwcv5z-rifit",
    "aug-cc-pwcvdz-pp-rifit", "aug-cc-pwcvtz-pp-rifit",
    "aug-cc-pwcvqz-pp-rifit", "aug-cc-pwcv5z-pp-rifit",
    "def2-svp", "def2-tzvp", "def2-qzvp",
    "def2-tzvpp", "def2-qzvpp",
    "def2-sv", "def2-sv(p)",
    "def2-svpd", "def2-tzvpd", "def2-tzvppd",
    "def2-qzvpd", "def2-qzvppd",
    "def2-svp-jk", "def2-tzvp-jk",
    "def2-sv(p)-jk", "def2-sv(p)-jkfit",
    "def2-tzvpp-jk", "def2-qzvp-jk", "def2-qzvpp-jk",
    "def2-universal-jkfit", "def2-universal-jfit",
    "def2-svp-j", "def2-sv(p)-j",
    "def2-tzvp-j", "def2-tzvpp-j",
    "def2-qzvp-j", "def2-qzvpp-j",
    "def2-svp-rifit",
    "def2-sv(p)-rifit",
    "def2-tzvp-rifit", "def2-tzvpd-rifit",
    "def2-tzvpp-rifit", "def2-tzvppd-rifit",
    "def2-qzvp-rifit", "def2-qzvpp-rifit", "def2-qzvppd-rifit",
    "def2-svpd-rifit",
    "def2-svp-c", "def2-sv(p)-c", "def2-svpd-c",
    "def2-tzvp-c", "def2-tzvpd-c",
    "def2-tzvpp-c", "def2-tzvppd-c",
    "def2-qzvp-c", "def2-qzvpp-c", "def2-qzvppd-c",
    "mini",
    "ano-rcc", "ano-rcc-mb",
    "sap_grasp_large", "sap_helfem_large",
    "pob-tzvp", "pob-dzvp-rev2", "pob-tzvp-rev2",
    "sto-3g", "sto-6g",
    # provenance via inline ``.g94`` header
    "cc-pvdz-f12-cabs", "cc-pvqz-f12-cabs", "cc-pvtz-f12-cabs",
    "def2-msvp", "def2-mtzvp", "def2-mtzvpp",
    "minix",
    "vdzp",
})


def _shipped_stems() -> set[str]:
    return {p.stem.lower() for p in BASIS_DIR.glob("*.g94")}


def _routes() -> dict[str, list[str]]:
    db = tomllib.loads(DATABASE_TOML.read_text())
    return db.get("routes", {}).get("basis_sets", {})


def _has_provenance_header(stem: str) -> bool:
    g94 = BASIS_DIR / f"{stem}.g94"
    if not g94.is_file():
        return False
    # Provenance headers live at the top of the file; reading the
    # first 50 lines is plenty and avoids loading the full basis.
    head = g94.read_text(errors="replace").splitlines()[:50]
    return any(_PROVENANCE_RE.match(L) for L in head)


def _has_route(stem: str, routes: dict[str, list[str]]) -> bool:
    routes_lc = {r.lower() for r in routes}
    if stem in routes_lc:
        return True
    # Check aliases that resolve to this stem.
    for alias, target in _ALIASES.items():
        if target == stem and alias in routes_lc:
            return True
    return False


def test_no_dangling_basis_routes():
    """Every `[routes.basis_sets]` key resolves to a shipped basis,
    either directly or via the Pople-syntax alias table."""
    shipped = _shipped_stems()
    dangling: list[str] = []
    for route in _routes():
        r_lc = route.lower()
        if r_lc in shipped:
            continue
        if r_lc in _ALIASES and _ALIASES[r_lc] in shipped:
            continue
        dangling.append(route)
    assert not dangling, (
        f"citation routes point at bases not shipped in "
        f"basis_library/basis/: {dangling}. Either ship the basis or "
        "remove the route from database.toml (and update _ALIASES "
        "if this is a Pople-syntax alias)."
    )


@pytest.mark.parametrize("stem", sorted(CURRENTLY_COVERED))
def test_pinned_basis_still_has_citation(stem: str):
    """A basis pinned in CURRENTLY_COVERED must retain its citation
    coverage — either a route in the database or an inline provenance
    header in its `.g94`."""
    g94 = BASIS_DIR / f"{stem}.g94"
    assert g94.is_file(), (
        f"basis {stem!r} was pinned in CURRENTLY_COVERED but its "
        f".g94 no longer ships — re-run setup_basis_library.sh or "
        f"remove the entry from the pinned set in the same commit."
    )
    routes = _routes()
    if _has_route(stem, routes) or _has_provenance_header(stem):
        return
    pytest.fail(
        f"basis {stem!r} lost its citation coverage: neither a route "
        f"in [routes.basis_sets] (database.toml) nor an inline "
        f"provenance header in basis_library/basis/{stem}.g94. "
        "Restore the route, restore the header, or remove from "
        "CURRENTLY_COVERED with justification."
    )


# Bases that must carry a concrete inline citation in the `.g94`
# header — not just a route. The route table is the primary
# attribution channel, but for hand-curated custom bases the inline
# header is the failsafe that survives the libint / BSE pipeline,
# mirroring, and any downstream fetcher per CLAUDE.md § 1 + § 8.
#
# Commit 22aface3 (May 2026 pob basis-set audit) regenerated these
# three files with `! Cite: see python/vibeqc/basis_library/README.md`
# — a README pointer that passes the lenient _PROVENANCE_RE check
# but doesn't actually carry the citation. This pin requires a real
# DOI (10.NNNN/…) in the inline header so that regression class
# can't recur silently.
_INLINE_DOI_REQUIRED: frozenset[str] = frozenset({
    "pob-tzvp",
    "pob-tzvp-rev2",
    "pob-dzvp-rev2",
})

_DOI_RE = re.compile(r"10\.\d{4,}/\S+")


@pytest.mark.parametrize("stem", sorted(_INLINE_DOI_REQUIRED))
def test_inline_doi_in_header(stem: str):
    """Pinned custom bases must carry a concrete DOI in the inline
    header, not a pointer to README.md or another file. See module
    docstring + comment on `_INLINE_DOI_REQUIRED` for the regression
    motivating this pin (commit 22aface3, May 2026).
    """
    g94 = BASIS_DIR / f"{stem}.g94"
    assert g94.is_file(), (
        f"{stem!r} is pinned in _INLINE_DOI_REQUIRED but its .g94 "
        "no longer ships — re-run setup_basis_library.sh or remove "
        "the entry from the pinned set in the same commit."
    )
    head = g94.read_text(errors="replace").splitlines()[:50]
    if any(_DOI_RE.search(L) for L in head):
        return
    pytest.fail(
        f"basis {stem!r} has no concrete DOI in its inline header "
        f"(basis_library/basis/{stem}.g94, first 50 lines). A "
        "pointer like `! Cite: see README.md` is not a substitute — "
        "the per-publication reference must travel with the basis "
        "data through the libint / BSE pipeline (CLAUDE.md § 1 + "
        "§ 8). Restore the publication's DOI to the header."
    )