Install SG15 as a family that recommends no cutoffs - #136
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3 files changed± input_schema.html± _modules/koopmans/input_file.html± _modules/koopmans/input_file/pw.html |
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A fresh SG15 install produced a family whose class carries cutoff stringencies while defining none, so asking it for recommended cutoffs raised "no default stringency has been defined". - Build the family as a plain `PseudoPotentialFamily` rather than one that promises cutoff stringencies SG15 does not publish. - Drive the installer in tests from a synthetic archive served through a patched `urlopen`, so no test reaches the network. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
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# Conflicts: # src/koopmans/aiida/setup/pseudos.py
This was referenced Aug 7, 2026
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Closes #135. Depends on #127.
Problem
koopmansinstalled SG15 as a family whose class carries recommended cutoffs, keyed by stringency. SG15 publishes none, so the family defined none, and asking it for them raised:The class asserted a capability the archive can never fill. Reproduced against
mainwith a synthetic archive: a fresh install of either the scalar- or fully-relativistic variant comes out with no stringency at all.Changes
PseudoPotentialFamily— what SG15 is, and whataiida-pseudo install familyproduces by default. The cutoffs come from the input file.Testing
urlopen, with the pinned checksum swapped for that archive's own, so no test reaches the network. The archive carries 1.0 and fully relativistic members too, so the version and variant selection is tested rather than assumed.ecutrho = 4 x ecutwfcderivation, and the aiida-quantumespressopatchedclone that lets a family recommending no cutoffs build at all.