Take the cutoffs from the input when the pseudo family has none

.github/workflows/tests.yml

@@ -44,7 +44,7 @@ jobs:
           git clone --depth 1 --branch patched https://github.com/elinscott/node-graph ../node-graph
           git clone --depth 1 --branch patched https://github.com/elinscott/plumpy ../plumpy
           git clone --depth 1 --branch patched https://github.com/elinscott/aiida-wannier90-workflows ../aiida-wannier90-workflows
-          git init -q ../aiida-quantumespresso && git -C ../aiida-quantumespresso fetch --depth 1 https://github.com/aiidateam/aiida-quantumespresso 0a15b8ac63d35f1422ba0b2184f420c177bd2d70 && git -C ../aiida-quantumespresso checkout -q FETCH_HEAD
+          git clone --depth 1 --branch patched https://github.com/elinscott/aiida-quantumespresso ../aiida-quantumespresso
           git clone --depth 1 https://github.com/elinscott/aiida-wannierjl ../aiida-wannierjl
           git clone --depth 1 https://github.com/elinscott/pydantic-espresso ../pydantic_espresso
           git init -q ../aiida-core && git -C ../aiida-core fetch --depth 1 https://github.com/aiidateam/aiida-core 4c81e9d64ac561325b91c7e6a18ea2cf792e0609 && git -C ../aiida-core checkout -q FETCH_HEAD
@@ -86,7 +86,7 @@ jobs:
           git clone --depth 1 --branch patched https://github.com/elinscott/node-graph ../node-graph
           git clone --depth 1 --branch patched https://github.com/elinscott/plumpy ../plumpy
           git clone --depth 1 --branch patched https://github.com/elinscott/aiida-wannier90-workflows ../aiida-wannier90-workflows
-          git init -q ../aiida-quantumespresso && git -C ../aiida-quantumespresso fetch --depth 1 https://github.com/aiidateam/aiida-quantumespresso 0a15b8ac63d35f1422ba0b2184f420c177bd2d70 && git -C ../aiida-quantumespresso checkout -q FETCH_HEAD
+          git clone --depth 1 --branch patched https://github.com/elinscott/aiida-quantumespresso ../aiida-quantumespresso
           git clone --depth 1 https://github.com/elinscott/aiida-wannierjl ../aiida-wannierjl
           git clone --depth 1 https://github.com/elinscott/pydantic-espresso ../pydantic_espresso
           git init -q ../aiida-core && git -C ../aiida-core fetch --depth 1 https://github.com/aiidateam/aiida-core 4c81e9d64ac561325b91c7e6a18ea2cf792e0609 && git -C ../aiida-core checkout -q FETCH_HEAD
@@ -136,7 +136,7 @@ jobs:
           git clone --depth 1 --branch patched https://github.com/elinscott/node-graph ../node-graph
           git clone --depth 1 --branch patched https://github.com/elinscott/plumpy ../plumpy
           git clone --depth 1 --branch patched https://github.com/elinscott/aiida-wannier90-workflows ../aiida-wannier90-workflows
-          git init -q ../aiida-quantumespresso && git -C ../aiida-quantumespresso fetch --depth 1 https://github.com/aiidateam/aiida-quantumespresso 0a15b8ac63d35f1422ba0b2184f420c177bd2d70 && git -C ../aiida-quantumespresso checkout -q FETCH_HEAD
+          git clone --depth 1 --branch patched https://github.com/elinscott/aiida-quantumespresso ../aiida-quantumespresso
           git clone --depth 1 https://github.com/elinscott/aiida-wannierjl ../aiida-wannierjl
           git clone --depth 1 https://github.com/elinscott/pydantic-espresso ../pydantic_espresso
           git init -q ../aiida-core && git -C ../aiida-core fetch --depth 1 https://github.com/aiidateam/aiida-core 4c81e9d64ac561325b91c7e6a18ea2cf792e0609 && git -C ../aiida-core checkout -q FETCH_HEAD

.readthedocs.yml

@@ -35,7 +35,7 @@ build:
     - rm -rf ../plumpy && git clone --depth 1 --branch patched https://github.com/elinscott/plumpy ../plumpy
     - rm -rf ../aiida-wannier90-workflows && git clone --depth 1 --branch patched https://github.com/elinscott/aiida-wannier90-workflows ../aiida-wannier90-workflows
     - rm -rf ../aiida-wannierjl && git clone --depth 1 https://github.com/elinscott/aiida-wannierjl ../aiida-wannierjl
-    - git init -q ../aiida-quantumespresso && git -C ../aiida-quantumespresso fetch --depth 1 https://github.com/aiidateam/aiida-quantumespresso 0a15b8ac63d35f1422ba0b2184f420c177bd2d70 && git -C ../aiida-quantumespresso checkout -q FETCH_HEAD
+    - rm -rf ../aiida-quantumespresso && git clone --depth 1 --branch patched https://github.com/elinscott/aiida-quantumespresso ../aiida-quantumespresso
     - rm -rf ../pydantic_espresso && git clone --depth 1 https://github.com/elinscott/pydantic-espresso ../pydantic_espresso
     - git init -q ../aiida-core && git -C ../aiida-core fetch --depth 1 https://github.com/aiidateam/aiida-core 4c81e9d64ac561325b91c7e6a18ea2cf792e0609 && git -C ../aiida-core checkout -q FETCH_HEAD
     - uv venv $READTHEDOCS_VIRTUALENV_PATH

CLAUDE.md

@@ -163,7 +163,7 @@ pairing (grouping criterion ↔ screening method) as an equivalence.
 - Orbital grouping: `group_orbitals_by`/`group_orbitals_tol`. DSCF groups by self-Hartree (kcp.x metric); DFPT groups by wannier90 spread with a per-representative `SCREEN.i_orb` fan-out + alpha broadcast. Criteria and methods are independent in principle; unwired combinations raise. kcw.x's internal `check_spread` shortcut is separate (ak2 graph input, on by default).
 - Explicit k-paths resolve against the cell's own Bravais lattice (ASE vocabulary, position-insensitive); seekpath only serves automatic paths.
 - aiida-core: builds from `../aiida-core` at current upstream main (post-v2.8, includes the workgraph-dump MRO fix); aiida-shell rides its git master via `[tool.uv.sources]` until a post-`Code.Model` release exists. CI/RTD clone pin: `4c81e9d6`. NOTE: `uv run --project` re-syncs the venv whenever `../aiida-core` changes — keep that checkout where the CI pin points.
-- aiida-quantumespresso: upstream main absorbed every `patched`-branch fix (pdos settings threading, PBC handling, hyperqueue default resources), so the `patched` branch is retired; CI/RTD clone upstream at the pinned sha `0a15b8ac`, and the local checkout tracks upstream main.
+- aiida-quantumespresso: the `patched` branch is live again, carrying the two protocol commits that let `get_builder_from_protocol` take a pseudo family recommending no cutoffs (request cutoffs only when the overrides supply none; accept any `aiida-pseudo` family). CI and RTD clone `elinscott/aiida-quantumespresso` at `patched`; the local checkout at `../aiida-quantumespresso` tracks upstream main, so run against a `patched` worktree shadowed on `PYTHONPATH`.
 - ML descriptors: `self_hartree` wired; `orbital_density` fully built on pw2wannier90 `wan_mode='decompose'` (new ak2 CalcJob+parser, legacy-comparable cross-power, decompose math reproduced to machine precision on live Si) but **gated** pending a live per-block WF-to-alpha alignment regression; flipping the guard is one line.
 - Known gaps (raise `NotImplementedError` with pointers in `aiida/workflows/`): corrections `PKIPZ`/`NONE`/`ALL`; `init_orbitals='pz'`; `fix_spin_contamination`; gamma-only/molecular DFPT; `eps_inf='auto'` for DSCF (wired for DFPT); `ml: {mode: predict}` with the `power_spectrum` descriptor; UI inside singlepoints (the open item; the `ui-singlepoint` branch is kept as reference); `convergence` task.
 - Standalone UI (unfold-and-interpolate) is unsupported by decision: `task: unfold_and_interpolate` is rejected at parse (no `Task` enum member), while the `unfold_and_interpolate:` input block and `UnfoldAndInterpolateConfig` stay for the future singlepoint use.

src/koopmans/aiida/conversion.py

@@ -6,6 +6,8 @@
 
 from __future__ import annotations
 
+import math
+import warnings
 from pathlib import Path
 from typing import TYPE_CHECKING, Any
 
@@ -39,6 +41,10 @@ def _convert_paths_to_strings(obj: Any) -> Any:
 # Quantum ESPRESSO's own value, so that converted quantities match QE output
 BOHR_TO_ANGSTROM: float = CONSTANTS.bohr_to_ang
 
+# ``ecutrho / ecutwfc`` for a norm-conserving pseudopotential, which is what
+# kcp.x and kcw.x accept — and so the only kind koopmans runs.
+NORM_CONSERVING_DUAL: float = 4.0
+
 
 def code_parallelization(
     config: CodeParallelization | None,
@@ -575,6 +581,54 @@ def kpoints_input_to_kpoints_path(
     return kpts
 
 
+def _resolve_pw_cutoffs(system: dict[str, Any], kcp_ecutrho: float) -> None:
+    """Complete the ``SYSTEM`` cutoff pair in place, from ``ecutwfc``.
+
+    An unstated ``ecutrho`` becomes ``kcp_ecutrho``, or
+    ``NORM_CONSERVING_DUAL * ecutwfc`` when that is unset too. Whatever its
+    source, an ``ecutrho`` that is not :data:`NORM_CONSERVING_DUAL` times
+    ``ecutwfc`` takes effect with a warning naming the key it came from. With
+    neither cutoff stated the pair is left empty, for the pseudopotential
+    family to recommend.
+
+    Raises:
+        ValueError: If ``ecutrho`` is stated and ``ecutwfc`` is not.
+    """
+    ecutwfc = system.get("ecutwfc")
+    ecutrho = system.get("ecutrho")
+    source = "calculator_parameters.pw.system.ecutrho"
+
+    if ecutwfc is None:
+        if ecutrho is not None:
+            raise ValueError(
+                "`calculator_parameters.pw.system.ecutrho` is set without a wavefunction "
+                "cutoff, which would pair it with whatever the pseudopotential family "
+                "recommends. Set `calculator_parameters.ecutwfc`; `ecutrho` follows at "
+                f"{NORM_CONSERVING_DUAL:g} times it on its own."
+            )
+        return
+
+    if ecutrho is None:
+        if kcp_ecutrho:
+            # An explicit ``kcp.system.ecutrho`` keeps the pw.x runs on the grid
+            # of the CP supercell run the dft_init consistency checks compare
+            # against.
+            ecutrho = kcp_ecutrho
+            source = "calculator_parameters.kcp.system.ecutrho"
+        else:
+            ecutrho = NORM_CONSERVING_DUAL * ecutwfc
+        system["ecutrho"] = ecutrho
+
+    if not math.isclose(ecutrho, NORM_CONSERVING_DUAL * ecutwfc):
+        warnings.warn(
+            f"`{source}` = {ecutrho:g} Ry: ecutrho should be {NORM_CONSERVING_DUAL:g} x "
+            f"ecutwfc = {NORM_CONSERVING_DUAL * ecutwfc:g} Ry for norm-conserving "
+            f"pseudopotentials. Drop `{source}` to take that.",
+            UserWarning,
+            stacklevel=3,
+        )
+
+
 def input_to_pw_parameters(koopmans_input: KoopmansInput) -> dict[str, dict[str, Any]]:
     """Convert KoopmansInput to a PW input-parameter namelist dict.
 
@@ -596,16 +650,6 @@ def input_to_pw_parameters(koopmans_input: KoopmansInput) -> dict[str, dict[str,
     # Add ecutwfc if specified
     if calc_params.ecutwfc is not None:
         parameters["SYSTEM"]["ecutwfc"] = calc_params.ecutwfc
-        # Pin ecutrho alongside it (kcp.x convention: 4x for norm-conserving,
-        # same fallback as ``_extract_kcp_scalar_inputs``). Without this the
-        # pseudo family's placeholder ecutrho wins in protocol-built PW runs,
-        # putting them on a different grid from the CP supercell run that the
-        # dft_init consistency checks compare against. An explicit
-        # ``pw.system.ecutrho`` still overrides via the update below.
-        kcp_system = calc_params.kcp.system
-        parameters["SYSTEM"]["ecutrho"] = (
-            kcp_system.ecutrho if kcp_system.ecutrho else 4.0 * calc_params.ecutwfc
-        )
 
     # Add nbnd if specified
     if calc_params.nbnd is not None:
@@ -624,6 +668,11 @@ def input_to_pw_parameters(koopmans_input: KoopmansInput) -> dict[str, dict[str,
         parameters["ELECTRONS"].update(
             pw_params.electrons.model_dump(exclude_none=True, exclude_defaults=True)
         )
+
+    # After the merge, so the pair is resolved from the cutoffs pw.x will run
+    # rather than from the top-level shorthand a ``pw.system`` block may replace.
+    _resolve_pw_cutoffs(parameters["SYSTEM"], calc_params.kcp.system.ecutrho)
+
     # Ensure all Path objects are converted to strings for JSON serialization
     parameters = _convert_paths_to_strings(parameters)
 

src/koopmans/aiida/setup/pseudos.py

@@ -41,6 +41,22 @@ def ensure_pseudo_family_installed(pseudo_family: str) -> None:
     logger.info("Successfully installed pseudo family '%s'", pseudo_family)
 
 
+def pseudo_family_has_cutoffs(pseudo_family: str) -> bool:
+    """Report whether an installed family publishes recommended cutoffs.
+
+    True only if the family defines at least one cutoff stringency; without one
+    ``get_recommended_cutoffs`` has nothing to return.
+
+    Raises:
+        NotExistent: If the family is not installed.
+    """
+    from aiida_pseudo.groups.family import PseudoPotentialFamily
+
+    family = PseudoPotentialFamily.collection.get(label=pseudo_family)
+    stringencies = getattr(family, "get_cutoff_stringencies", None)
+    return stringencies is not None and bool(stringencies())
+
+
 def install_pseudo_family(pseudo_family: str) -> None:
     """Install a pseudopotential family. Parse the label and dispatch."""
     parts = pseudo_family.split("/")
@@ -179,9 +195,10 @@ def _install_sssp_family(label: str, parts: list[str]) -> None:
 # SG15 ONCV is published as a single frozen tarball on quantum-simulation.org. It
 # bundles every version x relativistic variant in one flat archive; the label's
 # version/relativistic parts select which subset of UPFs to install. There is no
-# upstream ``aiida-pseudo`` installer for SG15, so we install as a plain
-# ``CutoffsPseudoPotentialFamily`` so recommended cutoffs can be attached later
-# via ``family.set_cutoffs`` without a reinstall.
+# upstream ``aiida-pseudo`` installer for SG15, so we install a
+# ``CutoffsPseudoPotentialFamily`` directly. SG15 publishes no recommended
+# cutoffs, so the family carries none and the input file must set ``ecutwfc``
+# and ``ecutrho`` itself.
 _SG15_ARCHIVE_URL = (
     "http://www.quantum-simulation.org/potentials/sg15_oncv/sg15_oncv_upf_2020-02-06.tar.gz"
 )

src/koopmans/aiida/workflows/__init__.py

@@ -115,6 +115,32 @@ def load_codes_for_task(workflow: WorkflowConfig) -> Codes:
     return codes
 
 
+def require_cutoffs_for_family(pseudo_family: str, parameters: dict[str, Any]) -> None:
+    """Reject an input that names no cutoffs against a family recommending none.
+
+    Args:
+        pseudo_family: Label of the family the pw.x steps will use.
+        parameters: The pw.x parameters the input file produced, whose
+            ``SYSTEM`` block carries ``ecutwfc`` when the input states it.
+
+    Raises:
+        ValueError: If the family publishes no recommended cutoffs and the
+            input states none either.
+    """
+    from koopmans.aiida.setup.pseudos import pseudo_family_has_cutoffs
+
+    if pseudo_family_has_cutoffs(pseudo_family):
+        return
+
+    if "ecutwfc" not in parameters.get("SYSTEM", {}):
+        raise ValueError(
+            f"The pseudopotential family `{pseudo_family}` publishes no recommended "
+            "cutoffs, so they must come from the input file: set "
+            "`calculator_parameters.ecutwfc`. `ecutrho` follows at four times it "
+            "unless `calculator_parameters.pw.system.ecutrho` states otherwise."
+        )
+
+
 def prepare_common_inputs(
     koopmans_input: KoopmansInput,
     override_keys: list[str],
@@ -123,7 +149,9 @@ def prepare_common_inputs(
 
     Converts the koopmans input into a structure, ensures the pseudo family is
     installed, and builds an overrides dict with a PW parameters entry for each
-    of the requested sub-workflow keys.
+    of the requested sub-workflow keys. An input naming no cutoffs against a
+    family recommending none is rejected here
+    (:func:`require_cutoffs_for_family`).
 
     Args:
         koopmans_input: The parsed koopmans input.
@@ -140,7 +168,10 @@ def prepare_common_inputs(
 
     ensure_pseudo_family_installed(pseudo_family)
 
+    require_cutoffs_for_family(pseudo_family, parameters)
+
     pw_overrides: dict[str, Any] = {"parameters": parameters}
+
     # The pw entry carries the pw.x parallelization directive: -npool rides
     # settings.cmdline; ntasks rides metadata.options.resources — both survive
     # get_builder_from_protocol's override merge (verified by eager build).

src/koopmans/aiida/workflows/dscf.py

@@ -9,7 +9,7 @@
 from aiida_quantumespresso.common.types import SpinType
 
 from koopmans.aiida.conversion import atoms_input_to_structure, input_to_pw_parameters
-from koopmans.aiida.workflows import load_code, reject_kpoint_overrides
+from koopmans.aiida.workflows import load_code, reject_kpoint_overrides, require_cutoffs_for_family
 from koopmans.aiida.workflows.blocks import (
     create_explicit_blocks,
     validate_blocks_cover_all_occ_bands,
@@ -210,6 +210,9 @@ def dscf_wannier_init_inputs(
         validate_blocks_separate_occ_and_emp(blocks, nocc)
         validate_blocks_cover_all_occ_bands(blocks, nocc)
 
+    # The DSCF route never calls ``prepare_common_inputs``, so the cutoff check
+    # reaches its pw steps only from here.
+    require_cutoffs_for_family(pseudo_family, parameters)
     wannier_overrides: WannierizeOverrides = {
         "scf": {"pseudo_family": pseudo_family, "pw": {"parameters": parameters}},
         "nscf": {"pseudo_family": pseudo_family, "pw": {"parameters": parameters}},

src/koopmans/aiida/workflows/wannierize.py

@@ -9,7 +9,11 @@
 from aiida_quantumespresso.common.types import SpinType
 
 from koopmans.aiida.conversion import atoms_input_to_structure, input_to_pw_parameters
-from koopmans.aiida.workflows import pin_step_kpoints, prepare_common_inputs
+from koopmans.aiida.workflows import (
+    pin_step_kpoints,
+    prepare_common_inputs,
+    require_cutoffs_for_family,
+)
 from koopmans.aiida.workflows.blocks import (
     create_automatic_blocks,
     create_explicit_blocks,
@@ -310,9 +314,18 @@ def _build_wannierize_blocks_workgraph(
     scf_parameters.get("SYSTEM", {}).pop("nbnd", None)
     nscf_parameters = copy.deepcopy(parameters)
     nscf_parameters.setdefault("SYSTEM", {})["nbnd"] = nbnd
+    # This route assembles its own scf/nscf overrides instead of calling
+    # ``prepare_common_inputs``, so the cutoff check is its own too.
+    require_cutoffs_for_family(pseudo_family, parameters)
     wannier_overrides: WannierizeOverrides = {
-        "scf": {"pseudo_family": pseudo_family, "pw": {"parameters": scf_parameters}},
-        "nscf": {"pseudo_family": pseudo_family, "pw": {"parameters": nscf_parameters}},
+        "scf": {
+            "pseudo_family": pseudo_family,
+            "pw": {"parameters": scf_parameters},
+        },
+        "nscf": {
+            "pseudo_family": pseudo_family,
+            "pw": {"parameters": nscf_parameters},
+        },
     }
 
     # User wannier90 keywords (disentanglement windows, iteration counts, ...)