From ea47ae729abbe21df2bc95f642a2c88640de199f Mon Sep 17 00:00:00 2001 From: "Josef M. Gallmetzer" <64498081+galjos@users.noreply.github.com> Date: Sat, 8 Aug 2026 22:18:55 +0200 Subject: [PATCH] Update PQSetup for PQ 0.7 --- README.md | 2 +- docs/reference/compatibility.rst | 9 +- docs/run-packages.rst | 3 +- docs/workflow.rst | 2 +- frontend/src/App.tsx | 137 ++++++++++++------ frontend/src/conditionOptions.test.ts | 2 +- frontend/src/method.test.ts | 50 ++++++- frontend/src/method.ts | 20 ++- frontend/src/types.ts | 1 + pqsetup/api.py | 21 ++- pqsetup/cli.py | 28 ++-- pqsetup/external_qm.py | 2 +- pqsetup/models.py | 1 + pqsetup/release.py | 2 +- pqsetup/runners.py | 25 ++++ pqsetup/static/assets/index-BnGP_kT3.js | 184 ++++++++++++++++++++++++ pqsetup/static/assets/index-DYUebUkg.js | 184 ------------------------ pqsetup/static/index.html | 2 +- tests/test_api_cli.py | 67 +++++++++ tests/test_plan_api_export.py | 38 +++++ tests/test_run_plans.py | 22 ++- tests/test_runners.py | 28 +++- 22 files changed, 573 insertions(+), 257 deletions(-) create mode 100644 pqsetup/static/assets/index-BnGP_kT3.js delete mode 100644 pqsetup/static/assets/index-DYUebUkg.js diff --git a/README.md b/README.md index 8f3b4c4..7b78bc3 100644 --- a/README.md +++ b/README.md @@ -91,7 +91,7 @@ validation, PQSetup also checks the inputs with PQ. Environment detection reports what is available. It does not establish that a method, force field, or protocol is scientifically suitable. -PQSetup targets the stable PQ v0.6.4 input schema. +PQSetup writes inputs for the stable PQ v0.7.0 release. ## Run Packages diff --git a/docs/reference/compatibility.rst b/docs/reference/compatibility.rst index aa74352..0eaa8f8 100644 --- a/docs/reference/compatibility.rst +++ b/docs/reference/compatibility.rst @@ -4,7 +4,7 @@ Compatibility PQ inputs --------- -PQSetup currently writes inputs for the stable PQ v0.6.4 schema. It does not +PQSetup currently writes inputs for the stable PQ v0.7.0 release. It does not expose unreleased keywords merely because they exist on a development branch. .. list-table:: @@ -18,7 +18,7 @@ expose unreleased keywords merely because they exist on a development branch. - Available - ``portable`` during export and ``installed`` from the CLI * - Does not advertise the validation contract - - Available for v0.6.4 inputs + - Available for v0.7.0 inputs - Not run; local checks remain active * - Not detected - Portable export remains available @@ -26,6 +26,11 @@ expose unreleased keywords merely because they exist on a development branch. Calculator availability is reported separately from PQ parser support. +The guided QM methods are DFTB+, ASE–DFTB+, ASE–xTB, PySCF, Turbomole, +MACE-MP, and MACE-OFF. PQ 0.7.0 also accepts FeNNol inputs, but PQSetup does +not yet package its binary model file and therefore does not present a partial +FeNNol workflow. + Structure formats ----------------- diff --git a/docs/run-packages.rst b/docs/run-packages.rst index 05f31a9..ba7584a 100644 --- a/docs/run-packages.rst +++ b/docs/run-packages.rst @@ -66,7 +66,8 @@ Project manifest * the scientific plan and execution order; * input, structure, setup-file, and run-script SHA-256 hashes; * structure and preparation provenance; -* the PQ and calculator environment seen during export; +* the PQ build, calculator readiness, and method availability seen during + export; * warnings and the result of each PQ validation layer. The manifest makes it possible to inspect what was prepared without parsing diff --git a/docs/workflow.rst b/docs/workflow.rst index 666e752..44ff351 100644 --- a/docs/workflow.rst +++ b/docs/workflow.rst @@ -84,7 +84,7 @@ warnings remain visible and are recorded in the project manifest. The restart relationship and final PQ input are visible before export. -The exported input header identifies PQSetup and the targeted PQ schema. It is +The exported input header identifies PQSetup and the target PQ release. It is designed to make provenance obvious without obscuring the settings that matter. diff --git a/frontend/src/App.tsx b/frontend/src/App.tsx index 09b2545..8144ca9 100644 --- a/frontend/src/App.tsx +++ b/frontend/src/App.tsx @@ -55,6 +55,7 @@ import { MM_MODES, mmModeLabel, packagedSetupFileName, + preferredRunner, qmSetupFileSpecs, recommendedRunnerScript, selectedExternalQMScript, @@ -783,15 +784,27 @@ export default function App() { .then((value) => { if (!current) return; setBootstrap(value); - const preferred = - value.runners.find((runner) => runner.id === "ase_xtb") ?? - value.runners.find((runner) => runner.supported); + const preferred = preferredRunner(value.runners); if (preferred) { - setSetup((existing) => - isMolecularMechanics(existing) || existing.runner - ? existing - : { ...existing, runner: preferred.id }, - ); + setSetup((existing) => { + const selected = value.runners.find( + (runner) => runner.id === existing.runner, + ); + if ( + isMolecularMechanics(existing) || + (existing.runner && selected?.available_in_pq !== false) + ) { + return existing; + } + return { + ...existing, + runner: preferred.id, + runner_script: recommendedRunnerScript( + value.pq.external_qm, + preferred.id, + ), + }; + }); } }) .catch((error) => { @@ -901,6 +914,9 @@ export default function App() { setup.runner && !selectedRunnerStatus?.ready, ); + const pqMethodUnavailable = Boolean( + !molecularMechanics && selectedRunnerStatus?.available_in_pq === false, + ); const portableValidationAvailable = Boolean( bootstrap?.pq.validation_scopes.includes("portable"), ); @@ -964,7 +980,10 @@ export default function App() { const stepState = useMemo>( () => ({ system: analysis.valid ? "ok" : "warn", - method: !methodReady || calculatorMissing ? "warn" : "ok", + method: + !methodReady || calculatorMissing || pqMethodUnavailable + ? "warn" + : "ok", conditions: diagnostics.some( (item) => item.severity === "error" && @@ -984,6 +1003,7 @@ export default function App() { calculatorMissing, diagnostics, methodReady, + pqMethodUnavailable, ready, rendered, ], @@ -1132,9 +1152,12 @@ export default function App() { id: `calculator-${runner.id}`, group: "Scientific setup", label: runner.label, - detail: runner.ready - ? "Calculator ready" - : `${runner.detail} Inputs can still be created.`, + detail: + runner.available_in_pq === false + ? "Selected PQ build does not include this method. Inputs can still be created." + : runner.ready + ? "Calculator ready" + : `${runner.detail} Inputs can still be created.`, keywords: [ "calculator", "runner", @@ -1147,10 +1170,16 @@ export default function App() { chooseCalculator(runner.id); goToControl("method"); setNotice({ - kind: runner.ready ? "success" : "info", - message: runner.ready - ? `${runner.label} selected.` - : `${runner.label} selected but was not detected.`, + kind: + runner.ready && runner.available_in_pq !== false + ? "success" + : "info", + message: + runner.available_in_pq === false + ? `${runner.label} selected. Use a PQ build that includes it when running.` + : runner.ready + ? `${runner.label} selected.` + : `${runner.label} selected but was not detected.`, }); }, }), @@ -1792,9 +1821,7 @@ export default function App() { return; } - const preferred = - bootstrap?.runners.find((runner) => runner.id === "ase_xtb") ?? - bootstrap?.runners.find((runner) => runner.supported); + const preferred = preferredRunner(bootstrap?.runners ?? []); setSetup((existing) => ({ ...existing, preset_id: null, @@ -2001,7 +2028,7 @@ export default function App() { - Schema {bootstrap.target_pq_release} + Input target {bootstrap.target_pq_release} ) : bootstrapError ? ( @@ -2159,7 +2186,7 @@ export default function App() { - Target schema {bootstrap.target_pq_release} + Input target {bootstrap.target_pq_release} )} @@ -2211,11 +2238,14 @@ export default function App() { .filter((runner) => runner.supported) .map((runner) => { const selected = setup.runner === runner.id; - const runnerState = runner.ready - ? "ready" - : runner.installed + const runnerState = + runner.available_in_pq === false ? "incomplete" - : "missing"; + : runner.ready + ? "ready" + : runner.installed + ? "incomplete" + : "missing"; return (
- {runner.ready - ? "Ready" - : runner.installed - ? "Setup incomplete" - : "Not detected"} + {runner.available_in_pq === false + ? "PQ build mismatch" + : runner.ready + ? "Ready" + : runner.installed + ? "Setup incomplete" + : "Not detected"} - {selected && !runner.ready && ( -
-
- )} + {selected && + (!runner.ready || + runner.available_in_pq === false) && ( +
+
+ )}
); })} @@ -3389,10 +3426,16 @@ export default function App() { -
  • +
    • diff --git a/frontend/src/conditionOptions.test.ts b/frontend/src/conditionOptions.test.ts index a5f0778..4f3fa6b 100644 --- a/frontend/src/conditionOptions.test.ts +++ b/frontend/src/conditionOptions.test.ts @@ -1,7 +1,7 @@ import { describe, expect, it } from "vitest"; import { MANOSTATS, THERMOSTATS } from "./conditionOptions"; -describe("PQ 0.6.4 condition options", () => { +describe("PQ 0.7.0 condition options", () => { it("uses the exact thermostat keywords", () => { expect(THERMOSTATS.map((option) => option.value)).toEqual([ "berendsen", diff --git a/frontend/src/method.test.ts b/frontend/src/method.test.ts index 6373bd2..4214816 100644 --- a/frontend/src/method.test.ts +++ b/frontend/src/method.test.ts @@ -6,12 +6,17 @@ import { missingSetupFileRoles, mmModeLabel, packagedSetupFileName, + preferredRunner, qmSetupFileSpecs, recommendedRunnerScript, selectedExternalQMScript, setupFileSpecs, } from "./method"; -import type { ExternalQMCapabilities, SetupFile } from "./types"; +import type { + ExternalQMCapabilities, + RunnerStatus, + SetupFile, +} from "./types"; const files: SetupFile[] = [ { role: "moldescriptor", name: "molecules.dat", content: "water" }, @@ -21,6 +26,41 @@ const files: SetupFile[] = [ { role: "intra_nonbonded", name: "intra.dat", content: "pairs" }, ]; +function runner( + id: string, + availableInPQ: boolean | null, + ready = true, +): RunnerStatus { + return { + id, + label: id, + supported: true, + installed: ready, + ready, + executable: null, + version: null, + available_in_pq: availableInPQ, + detail: ready ? "Detected." : "Not detected.", + }; +} + +describe("calculator preference", () => { + it("does not default to a method missing from the selected PQ build", () => { + expect( + preferredRunner([ + runner("ase_xtb", false), + runner("dftbplus", true), + ])?.id, + ).toBe("dftbplus"); + expect( + preferredRunner([ + runner("ase_xtb", null), + runner("dftbplus", null), + ])?.id, + ).toBe("ase_xtb"); + }); +}); + describe("molecular mechanics method", () => { it("exposes only files used by each force-field mode", () => { expect(setupFileSpecs("off").map((file) => file.role)).toEqual([ @@ -75,6 +115,14 @@ describe("QM companion files", () => { expect(defaultSetupFileName("dftb_template")).toBe("dftb_in.template"); }); + it("requires an explicit PySCF method without installed capabilities", () => { + expect(recommendedRunnerScript(null, "pyscf")).toBeNull(); + expect(selectedExternalQMScript(null, "pyscf", null)).toBeNull(); + expect( + selectedExternalQMScript(null, "pyscf", "pyscf_hf.py")?.name, + ).toBe("pyscf_hf.py"); + }); + it("uses advertised scripts, labels, and dependencies", () => { const capabilities: ExternalQMCapabilities = { script_mode: "bundled_or_full_path", diff --git a/frontend/src/method.ts b/frontend/src/method.ts index f6e67d8..cba0fbc 100644 --- a/frontend/src/method.ts +++ b/frontend/src/method.ts @@ -4,6 +4,7 @@ import type { ExternalQMProgram, ExternalQMScript, MMForceFieldMode, + RunnerStatus, SetupFile, SetupFileRole, } from "./types"; @@ -39,6 +40,23 @@ export const MM_MODES: MMModeOption[] = [ }, ]; +export function preferredRunner( + runners: RunnerStatus[], +): RunnerStatus | undefined { + const supported = runners.filter((runner) => runner.supported); + const available = supported.filter( + (runner) => runner.available_in_pq !== false, + ); + return ( + available.find((runner) => runner.id === "ase_xtb" && runner.ready) ?? + available.find((runner) => runner.ready) ?? + available.find((runner) => runner.id === "ase_xtb") ?? + available[0] ?? + supported.find((runner) => runner.id === "ase_xtb") ?? + supported[0] + ); +} + const FILE_SPECS: Record> = { moldescriptor: { role: "moldescriptor", @@ -92,7 +110,7 @@ const FALLBACK_EXTERNAL_QM: ExternalQMCapabilities = { ], }, pyscf: { - recommended_script: "pyscf_hf.py", + recommended_script: null, scripts: [ { name: "pyscf_hf.py", diff --git a/frontend/src/types.ts b/frontend/src/types.ts index 1046431..36ce3ac 100644 --- a/frontend/src/types.ts +++ b/frontend/src/types.ts @@ -95,6 +95,7 @@ export interface RunnerStatus { ready: boolean; executable: string | null; version: string | null; + available_in_pq: boolean | null; detail: string; } diff --git a/pqsetup/api.py b/pqsetup/api.py index 744647a..956b0ab 100644 --- a/pqsetup/api.py +++ b/pqsetup/api.py @@ -38,7 +38,7 @@ from .pq_validation import PQValidationError, validate_pq_input from .presets import list_presets from .release import TARGET_PQ_RELEASE -from .runners import detect_runners +from .runners import apply_pq_capabilities, detect_runners from .run_plan import plan_requested, render_run_plan from .run_script import RUN_SCRIPT_NAME, render_run_script from .setup_files import required_qm_file_roles @@ -65,10 +65,13 @@ def create_app(*, pq_executable: str | None = None) -> FastAPI: app.add_middleware(TrustedHostMiddleware, allowed_hosts=_TRUSTED_HOSTS) pq = discover_pq(pq_executable) runner_context = pq.executable if pq.found else None - runners = ( - detect_runners(runner_context, external_qm=pq.external_qm) - if pq.external_qm is not None - else detect_runners(runner_context) + runners = apply_pq_capabilities( + ( + detect_runners(runner_context, external_qm=pq.external_qm) + if pq.external_qm is not None + else detect_runners(runner_context) + ), + pq.capabilities, ) @app.get("/api/health") @@ -440,7 +443,13 @@ def _export_plan( else { "id": runner_id, "detected": bool(status and status.installed), - "ready": bool(status and status.ready), + "calculator_ready": bool(status and status.ready), + "available_in_pq": status.available_in_pq if status else None, + "ready": bool( + status + and status.ready + and status.available_in_pq is not False + ), "version": status.version if status else None, "detail": ( status.detail diff --git a/pqsetup/cli.py b/pqsetup/cli.py index 426153f..4bdbeb4 100644 --- a/pqsetup/cli.py +++ b/pqsetup/cli.py @@ -14,7 +14,7 @@ from .input_writer import validate_input_file from .models import DoctorReport from .pq_validation import PQValidationError, validate_pq_input -from .runners import detect_runners +from .runners import apply_pq_capabilities, detect_runners def build_parser() -> argparse.ArgumentParser: @@ -96,13 +96,16 @@ def main(arguments: list[str] | None = None) -> int: ) report = DoctorReport( pq=pq, - runners=( - detect_runners( - pq.executable if pq.found else None, - external_qm=pq.external_qm, - ) - if pq.external_qm is not None - else detect_runners(pq.executable if pq.found else None) + runners=apply_pq_capabilities( + ( + detect_runners( + pq.executable if pq.found else None, + external_qm=pq.external_qm, + ) + if pq.external_qm is not None + else detect_runners(pq.executable if pq.found else None) + ), + pq.capabilities, ), diagnostics=[], ) @@ -204,6 +207,15 @@ def _print_doctor(report: DoctorReport) -> None: for runner in report.runners: if not runner.supported: state = "unsupported" + elif runner.available_in_pq is False and runner.ready: + state = "calculator ready · PQ build mismatch" + elif runner.available_in_pq is False and runner.installed: + state = ( + f"calculator setup incomplete · {runner.detail} " + "· PQ build mismatch" + ) + elif runner.available_in_pq is False: + state = "calculator not detected · PQ build mismatch" elif runner.ready: state = "detected" elif runner.installed: diff --git a/pqsetup/external_qm.py b/pqsetup/external_qm.py index 606e162..fc22959 100644 --- a/pqsetup/external_qm.py +++ b/pqsetup/external_qm.py @@ -26,7 +26,7 @@ ], }, "pyscf": { - "recommended_script": "pyscf_hf.py", + "recommended_script": None, "scripts": [ {"name": "pyscf_hf.py", "label": "UHF / STO-3G"}, { diff --git a/pqsetup/models.py b/pqsetup/models.py index 6c8906c..ce49a1e 100644 --- a/pqsetup/models.py +++ b/pqsetup/models.py @@ -103,6 +103,7 @@ class RunnerStatus(BaseModel): ready: bool executable: str | None = None version: str | None = None + available_in_pq: bool | None = None detail: str diff --git a/pqsetup/release.py b/pqsetup/release.py index 99c06df..90c211f 100644 --- a/pqsetup/release.py +++ b/pqsetup/release.py @@ -1,4 +1,4 @@ -TARGET_PQ_RELEASE = "v0.6.4" +TARGET_PQ_RELEASE = "v0.7.0" PQ_QM_PROGRAMS = frozenset( { diff --git a/pqsetup/runners.py b/pqsetup/runners.py index 9cc3c7c..2986ad6 100644 --- a/pqsetup/runners.py +++ b/pqsetup/runners.py @@ -7,6 +7,7 @@ import subprocess from functools import lru_cache from pathlib import Path +from typing import Any from .external_qm import advertised_script_names, external_qm_config from .models import ExternalQMCapabilities, RunnerStatus @@ -276,3 +277,27 @@ def detect_runners( status.model_copy(deep=True) for status in _detect_runners(context, scripts, config.script_mode) ] + + +def apply_pq_capabilities( + statuses: list[RunnerStatus], + capabilities: dict[str, Any] | None, +) -> list[RunnerStatus]: + if capabilities is None: + return statuses + input_capabilities = capabilities.get("input") + if not isinstance(input_capabilities, dict): + return statuses + advertised = input_capabilities.get("qm_programs") + if not isinstance(advertised, list) or not all( + isinstance(item, str) for item in advertised + ): + return statuses + + available = set(advertised) + return [ + status.model_copy( + update={"available_in_pq": status.id in available}, + ) + for status in statuses + ] diff --git a/pqsetup/static/assets/index-BnGP_kT3.js b/pqsetup/static/assets/index-BnGP_kT3.js new file mode 100644 index 0000000..2eb8b7c --- /dev/null +++ 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b/tests/test_api_cli.py @@ -67,6 +67,45 @@ def test_bootstrap_reports_pq_runners_and_presets(monkeypatch) -> None: assert "mace_cpp" not in runner_ids +def test_bootstrap_respects_selected_pq_build_capabilities(monkeypatch) -> None: + monkeypatch.setattr( + pqsetup.api, + "discover_pq", + lambda _: PQStatus( + found=True, + executable="/tools/PQ", + version="v0.7.0", + detail="Ready.", + capabilities={ + "schema": "pq.capabilities", + "schema_version": 1, + "input": {"qm_programs": ["dftbplus", "pyscf", "turbomole"]}, + }, + ), + ) + monkeypatch.setattr( + pqsetup.api, + "detect_runners", + lambda _: [ + RunnerStatus( + id="ase_xtb", + label="ASE · xTB", + supported=True, + installed=True, + ready=True, + detail="ASE and DFTB+ detected.", + ) + ], + ) + + payload = TestClient(create_app()).get("/api/bootstrap").json() + + assert payload["runners"][0]["installed"] + assert payload["runners"][0]["ready"] + assert payload["runners"][0]["available_in_pq"] is False + assert payload["runners"][0]["detail"] == "ASE and DFTB+ detected." + + def test_untrusted_host_is_rejected() -> None: response = TestClient(create_app()).get( "/api/health", @@ -470,3 +509,31 @@ def test_doctor_reports_incomplete_setup_without_calling_it_missing(capsys) -> N assert "DFTB+ setup incomplete · DFTB+ detected." in output assert "missing" not in output assert "ready" not in output + + +def test_doctor_reports_selected_pq_build_support_separately(capsys) -> None: + _print_doctor( + DoctorReport( + pq=PQStatus( + found=True, + executable="/tools/PQ", + version="v0.7.0", + detail="Detected.", + ), + runners=[ + RunnerStatus( + id="ase_xtb", + label="ASE · xTB", + supported=True, + installed=True, + ready=True, + available_in_pq=False, + detail="ASE and DFTB+ detected.", + ) + ], + diagnostics=[], + ) + ) + + output = capsys.readouterr().out + assert "ASE · xTB calculator ready · PQ build mismatch" in output diff --git a/tests/test_plan_api_export.py b/tests/test_plan_api_export.py index b3c7200..ebec9b7 100644 --- a/tests/test_plan_api_export.py +++ b/tests/test_plan_api_export.py @@ -183,6 +183,8 @@ def test_plan_export_manifest_and_archive_are_self_consistent(monkeypatch) -> No assert manifest["environment"]["calculator"] == { "id": "ase_xtb", "detected": True, + "calculator_ready": True, + "available_in_pq": None, "ready": True, "version": "1.0", "detail": "Detected.", @@ -359,6 +361,42 @@ def test_manifest_distinguishes_detection_from_incomplete_setup(monkeypatch) -> assert "runner.not_detected" not in warnings +def test_manifest_records_selected_pq_build_mismatch(monkeypatch) -> None: + monkeypatch.setattr( + pqsetup.api, + "discover_pq", + lambda _: PQStatus( + found=True, + executable="/tools/PQ", + version="v0.7.0", + source="test", + detail="Ready.", + capabilities={ + "schema": "pq.capabilities", + "schema_version": 1, + "input": {"qm_programs": ["dftbplus", "pyscf", "turbomole"]}, + }, + ), + ) + monkeypatch.setattr(pqsetup.api, "detect_runners", lambda _: [_runner()]) + response = TestClient(create_app()).post( + "/api/project/export", + json=_project_payload(), + ) + + assert response.status_code == 200 + with zipfile.ZipFile(io.BytesIO(response.content)) as archive: + manifest = json.loads(archive.read("pqproject.json")) + calculator = manifest["environment"]["calculator"] + assert calculator["detected"] + assert calculator["calculator_ready"] + assert calculator["available_in_pq"] is False + assert not calculator["ready"] + warning_codes = [item["code"] for item in manifest["diagnostics"]] + assert warning_codes.count("environment.pq_method_unavailable") == 1 + assert "runner.incomplete" not in warning_codes + + def test_legacy_export_without_protocol_fields_remains_schema_one( monkeypatch, ) -> None: diff --git a/tests/test_run_plans.py b/tests/test_run_plans.py index 97a0ab8..a2225c1 100644 --- a/tests/test_run_plans.py +++ b/tests/test_run_plans.py @@ -198,7 +198,6 @@ def test_plan_owns_restart_filenames() -> None: ("runner_id", "script"), [ ("dftbplus", "dftbplus_periodic_stress"), - ("pyscf", "pyscf_hf.py"), ("turbomole", "turbomole_rimp2"), ], ) @@ -239,6 +238,27 @@ def test_external_calculators_use_canonical_release_scripts( assert f"qm_script = {script};" in result.files[0].input_text +def test_release_fallback_requires_an_explicit_pyscf_method() -> None: + missing = _render( + RunPlanRequest( + setup=_setup(runner="pyscf"), + ) + ) + selected = _render( + RunPlanRequest( + setup=_setup( + runner="pyscf", + runner_script="pyscf_hf.py", + ), + ) + ) + + assert not missing.valid + assert {item.code for item in missing.diagnostics} == {"runner.script"} + assert selected.valid + assert "qm_script = pyscf_hf.py;" in selected.files[0].input_text + + def test_external_calculator_rejects_an_arbitrary_script() -> None: result = _render( RunPlanRequest( diff --git a/tests/test_runners.py b/tests/test_runners.py index 2cbb2a4..bea4340 100644 --- a/tests/test_runners.py +++ b/tests/test_runners.py @@ -3,7 +3,7 @@ from pathlib import Path import pqsetup.runners as runners -from pqsetup.models import ExternalQMCapabilities +from pqsetup.models import ExternalQMCapabilities, RunnerStatus def _detect( @@ -51,6 +51,32 @@ def binary(names: tuple[str, ...]) -> str | None: } +def test_selected_pq_build_reports_method_availability_separately() -> None: + detected = RunnerStatus( + id="ase_xtb", + label="ASE · xTB", + supported=True, + installed=True, + ready=True, + detail="ASE and DFTB+ detected.", + ) + + statuses = runners.apply_pq_capabilities( + [detected], + { + "schema": "pq.capabilities", + "schema_version": 1, + "input": {"qm_programs": ["dftbplus", "pyscf", "turbomole"]}, + }, + ) + + assert statuses[0].installed + assert statuses[0].supported + assert statuses[0].ready + assert statuses[0].available_in_pq is False + assert statuses[0].detail == "ASE and DFTB+ detected." + + def test_selected_development_pq_finds_canonical_scripts( monkeypatch, tmp_path: Path,