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✨ PwOutput: add wall_time and volume outputs - #154
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Both are parsed from stdout:
- `wall_time` — final `PWSCF : ... s CPU ... s WALL` line; already collected
by `BaseStdoutParser` as `wall_time_seconds`, now exposed via a Spec with
`Unit("second")`.
- `volume` — `unit-cell volume = ... (a.u.)^3` (and the `new unit-cell volume =
... a.u.^3 (...)` form printed by vc-relax). `BaseStdoutParser` now records
the last match as `volume_bohr3`; the Spec converts bohr³ → ų via
`CONSTANTS.bohr_to_ang**3` and tags `Unit("angstrom**3")`.
The XML schema does not include the cell volume, so stdout is the only source;
for vc-relax taking the last match yields the final relaxed volume rather than
the initial one.
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Both are parsed from stdout:
wall_time— finalPWSCF : ... s CPU ... s WALLline; already collected byBaseStdoutParseraswall_time_seconds, now exposed via a Spec withUnit("second").volume—unit-cell volume = ... (a.u.)^3(and thenew unit-cell volume = ... a.u.^3 (...)form printed by vc-relax).BaseStdoutParsernow records the last match asvolume_bohr3; the Spec converts bohr³ → ų viaCONSTANTS.bohr_to_ang**3and tagsUnit("angstrom**3").The XML schema does not include the cell volume, so stdout is the only source; for vc-relax taking the last match yields the final relaxed volume rather than the initial one.