Enable parsing of "SCF energy" and "Total energy" from QCOutput
for Q-chem 6.1.1+
#4087
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Summary
Additional parser update for #3578, similar to #3580, for Q-chem 6.1.1+. This PR addresses errors in the
QCOutput._read_optimization_data()
andQCOutput._read_frequency_data()
functions, which are essential for FFOpt (Frequency Flattening Optimization) functionality fromcustodian
andatomate2
package.CC: @rkingsbury
Checklist
ruff
.mypy
.duecredit
@due.dcite
decorators to reference relevant papers by DOI (example)Tip: Install
pre-commit
hooks to auto-check types and linting before every commit: