✨ PwOutput: gate total_energy on the calculation type#150
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For `nscf` and `bands` runs QE never assigns `etot` and writes `<etot>0.0</etot>` to the XML. When such a run shares its `prefix` with a prior `scf` run — the standard `scf → nscf → bands` workflow — the nscf run also overwrites the scf XML at `<prefix>.save/`, so the meaningful total energy is gone from disk regardless of what the user asked for. `total_energy` is now resolved with a `Coalesce` of two branches: an XML branch gated by `Check` on `xml.input.control_variables.calculation`, and a stdout fallback. The XML branch is taken only for documented calculations types (scf, relax, vc-relax, md, vc-md). For nscf/bands runs the gate fails and `Coalesce` falls through to the stdout branch. `PwStdoutParser` now extracts the converged energy from the last `! total energy = ... Ry` line (relax/md print one per ionic step; the final value is the converged one). Side effect: the `collinear` fixture (which is itself an nscf XML) previously surfaced `total_energy: 0.0`. With the gate in place the field is correctly absent — the `0.0` was always meaningless. The regression snapshot drops it.
mbercx
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pw.x parsing feature setPwOutput: gate total_energy on the calculation type
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