Adapt namelist parameter case to match aiida-quantumespresso v5 - #95
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aiida-quantumespresso 4.15.0 enforces a consistent casing convention on CalcJob `parameters` inputs (`validate_parameters`): namelist keys must be UPPERCASE and parameter keys lowercase, and unstored Dict nodes are auto-corrected in place. This broke the package against 4.15: code reading `parameters.get_dict()["inputpp"]` raised KeyError because the node had been normalized to `INPUTPP`, and every protocol builder snapshot mismatched (`inputpp`->`INPUTPP`, `DeltaE`->`deltae`). Adapt the package to emit and read the canonical casing: - Protocol YAMLs: `inputpp`->`INPUTPP`, `DeltaE`->`deltae`. - Source: read/write the QE pw2wannier90 namelist as `INPUTPP` throughout (base/pw2wannier90.py, wannier90.py, split.py, plot/bands.py). - Tests/fixtures: use `INPUTPP`/`PROJWFC` namelist keys so shared fixture nodes are not mutated out from under the test reads. - Regenerate the affected pytest-regressions snapshots; diffs are casing-only (no value changes). Alternative considered: upper-pinning aiida-quantumespresso <4.15. Rejected in favor of adapting to the new convention. Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
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Note that this overlaps with #91 but additionally fixes |
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This was referenced Jul 8, 2026
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elinscott
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Problem
mainfails CI becasueaiida-quantumespresso 4.15introduced a consistent casing convention for CalcJobparametersinput: namelist keys must be UPPERCASE and parameter keys lowercase, and unstoredDictnodes are auto-corrected in place with a warning. This surfaced two failure modes in this package.KeyErrors at runtime — code that readparameters.get_dict()["inputpp"]crashed because the validator had already normalized the node toINPUTPPINPUTPP/deltaevs storedinputpp/DeltaEChange
Adapt the package to emit and read the canonical casing throughout.
INPUTPP(basepw2wannier90.yaml,overrides/wannier90.yaml) and lowercasedeltae(baseprojwfc.yaml).INPUTPPeverywhereINPUTPP/PROJWFCnamelist keys so that shared unstored fixtureDictnodes are not mutated out from under the subsequent readsTesting
uv pip install -e ".[tests]" aiida-quantumespresso==4.15.0in an isolated Python 3.11 venv.pytest tests/): 161 passed, 0 failed.The full suite was additionally run against
aiida-quantumespresso 5.0.0(which hard-enforces the convention): also 161 passed, 0 failed.Snapshots were regenerated with
pytest --force-regenand the full suite reruns clean.Fixes #90