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aiidateam / aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO
https://aiida-quantumespresso.readthedocs.io
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🐛 BFGS double reset failure not parsed properly #1031

Open mbercx opened 1 month ago

mbercx commented 1 month ago

In a not-so-recent commit, the error message related to a double reset of the history of the BFGS algorithm was changed in some cases in the output of Quantum ESPRESSO to print exiting instead of stopping:

https://gitlab.com/QEF/q-e/-/commit/cd6e88f56e2325c944a284e9738b23908d122764

This means we no longer catch this issue, since we look for the following string:

https://github.com/aiidateam/aiida-quantumespresso/blob/210c40bbc3445f55155bbb855d320afa00fa347e/src/aiida_quantumespresso/parsers/parse_raw/pw.py#L246

So these failures have been silently passing as successful calculations.

Reported by @Minotakm.

sphuber commented 1 month ago

Hurray for having to parse literal text to detect errors....