Install SG15 as a family that recommends no cutoffs

src/koopmans/aiida/setup/pseudos.py

@@ -179,9 +179,9 @@ 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 build the family ourselves.
+# SG15 publishes no recommended cutoffs, so it is a plain
+# ``PseudoPotentialFamily`` and ``ecutwfc``/``ecutrho`` come from the input file.
 _SG15_ARCHIVE_URL = (
     "http://www.quantum-simulation.org/potentials/sg15_oncv/sg15_oncv_upf_2020-02-06.tar.gz"
 )
@@ -199,7 +199,7 @@ def _install_sg15_family(label: str, parts: list[str]) -> None:
     import urllib.request
 
     from aiida_pseudo.data.pseudo import UpfData
-    from aiida_pseudo.groups.family import CutoffsPseudoPotentialFamily
+    from aiida_pseudo.groups.family import PseudoPotentialFamily
 
     _, version, functional, relativistic = parts
 
@@ -257,6 +257,6 @@ def _install_sg15_family(label: str, parts: list[str]) -> None:
                 "The archive layout may have changed."
             )
 
-        family = CutoffsPseudoPotentialFamily.create_from_folder(flat, label, pseudo_type=UpfData)
+        family = PseudoPotentialFamily.create_from_folder(flat, label, pseudo_type=UpfData)
 
     click.echo(f"  Successfully installed '{label}' ({family.count()} pseudopotentials)")

tests/test_pseudo_install.py

@@ -0,0 +1,86 @@
+"""Tests for the SG15 pseudopotential family installer.
+
+The SG15 archive is never downloaded: a synthetic tarball built from the
+``fake_upf_content`` streams is served through a patched ``urlopen``, with the
+pinned checksum swapped for that tarball's own.
+"""
+
+from __future__ import annotations
+
+import hashlib
+import io
+import tarfile
+import urllib.request
+from typing import Any
+
+import pytest
+
+from tests.fixtures import fake_upf_content
+
+SG15_LABEL = "SG15/1.2/PBE/SR"
+
+# One member per (element, version, relativistic variant) the flat archive
+# bundles, so the installer has to select the label's subset rather than take
+# whatever it finds.
+_ARCHIVE_MEMBERS = {
+    "sg15_oncv_upf_2020-02-06/Si_ONCV_PBE-1.2.upf": ("Si", 4.0),
+    "sg15_oncv_upf_2020-02-06/O_ONCV_PBE-1.2.upf": ("O", 6.0),
+    "sg15_oncv_upf_2020-02-06/Si_ONCV_PBE-1.0.upf": ("Si", 4.0),
+    "sg15_oncv_upf_2020-02-06/Si_ONCV_PBE_FR-1.2.upf": ("Si", 4.0),
+}
+
+
+def _synthetic_archive() -> bytes:
+    """Return a gzipped tarball shaped like the published SG15 archive."""
+    buffer = io.BytesIO()
+    with tarfile.open(fileobj=buffer, mode="w:gz") as tar:
+        for name, (element, z_valence) in _ARCHIVE_MEMBERS.items():
+            payload = fake_upf_content(element, z_valence).encode("utf-8")
+            info = tarfile.TarInfo(name)
+            info.size = len(payload)
+            tar.addfile(info, io.BytesIO(payload))
+    return buffer.getvalue()
+
+
+@pytest.fixture
+def offline_sg15_archive(monkeypatch: pytest.MonkeyPatch) -> bytes:
+    """Serve the synthetic archive from ``urlopen`` and pin its checksum."""
+    from koopmans.aiida.setup import pseudos
+
+    archive = _synthetic_archive()
+    monkeypatch.setattr(pseudos, "_SG15_ARCHIVE_SHA256", hashlib.sha256(archive).hexdigest())
+    monkeypatch.setattr(urllib.request, "urlopen", lambda url: io.BytesIO(archive))
+    return archive
+
+
+class TestInstallSg15Family:
+    """The class the installer builds, and the pseudos it selects."""
+
+    def test_installs_a_family_that_recommends_no_cutoffs(
+        self, aiida_profile_clean: Any, offline_sg15_archive: bytes
+    ) -> None:
+        """SG15 publishes no cutoffs, so the family must not claim to have any."""
+        from aiida_pseudo.groups.family import PseudoPotentialFamily
+        from aiida_pseudo.groups.mixins import RecommendedCutoffMixin
+
+        from koopmans.aiida.setup.pseudos import install_pseudo_family
+
+        install_pseudo_family(SG15_LABEL)
+
+        family = PseudoPotentialFamily.collection.get(label=SG15_LABEL)
+        assert type(family) is PseudoPotentialFamily
+        assert not isinstance(family, RecommendedCutoffMixin)
+
+    def test_installs_only_the_labelled_version_and_variant(
+        self, aiida_profile_clean: Any, offline_sg15_archive: bytes
+    ) -> None:
+        """The 1.0 and fully relativistic members of the archive stay out."""
+        from aiida_pseudo.groups.family import PseudoPotentialFamily
+
+        from koopmans.aiida.setup.pseudos import install_pseudo_family
+
+        install_pseudo_family(SG15_LABEL)
+
+        family = PseudoPotentialFamily.collection.get(label=SG15_LABEL)
+        assert {pseudo.element for pseudo in family.nodes} == {"Si", "O"}
+        assert family.count() == 2