aiidateam / aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO
https://aiida-quantumespresso.readthedocs.io
Other
53 stars 78 forks source link

Retrieve and parse the `CRASH` file for `pw.x` #890

Closed sphuber closed 1 year ago

sphuber commented 1 year ago

If a crash occurs, pw.x will write the error to the CRASH file. Currently we don't retrieve nor parse this and rely solely on the stdout. However, if the error does not occur in the main thread it won't show up in stdout but it is guaranteed to end up in CRASH. So we should rely on this file for the error instead.

See original report on aiidalab/aiidalab-qe.