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✨ PwOutput: Parse ecutwfc and ecutrho from stdout as fallback - #157
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Another parameter that we currently only parse from the XML is the energy cutoffs. This value is often used for convergence studies, where the user will likely run a calculation with different parameters in the same directory. Again, this will likely mean the XML of each calculation is no longer available. The two regexes go on `BaseStdoutParser` rather than `PwStdoutParser` because the same lines are emitted by every plane-wave QE code (`pw.x`, `cp.x`, `neb.x` per image, ...) — placement matches `volume` and `wall_time`. Post-processing codes that lack the lines see a silent no-op miss. The two parameter Specs are wrapped in `Coalesce(xml, stdout)`, with the stdout arm applying Ry → eV via `CONSTANTS.ry_to_ev` so units match the XML-derived Hartree → eV path.
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #157 +/- ##
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- Coverage 89.77% 88.54% -1.23%
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Files 11 23 +12
Lines 489 1100 +611
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+ Hits 439 974 +535
- Misses 50 126 +76 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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Another parameter that we currently only parse from the XML is the energy cutoffs. This value is often used for convergence studies, where the user will likely run a calculation with different parameters in the same directory. Again, this will likely mean the XML of each calculation is no longer available.
The two regexes go on
BaseStdoutParserrather thanPwStdoutParserbecause the same lines are emitted by every plane-wave QE code (pw.x,cp.x,neb.xper image, ...) — placement matchesvolumeandwall_time. Post-processing codes that lack the lines see a silent no-op miss. The two parameter Specs are wrapped inCoalesce(xml, stdout), with the stdout arm applying Ry → eV viaCONSTANTS.ry_to_evso units match the XML-derived Hartree → eV path.