Closed ondracka closed 4 months ago
https://nomad-lab.eu/prod/v1/gui/analyze/metainfo/nomad.datamodel.datamodel.EntryArchive/run/method/scf/threshold_energy_change
It is here in new versions of QE: https://github.com/ondracka/electronic-parsers/blob/1b143b3624c295ab7c8c4fdf51fb8ef28fb85830/tests/data/quantumespresso/Pt_noncol/pw.out#L52
Slightly different formatting in old versions: https://github.com/ondracka/electronic-parsers/blob/1b143b3624c295ab7c8c4fdf51fb8ef28fb85830/tests/data/quantumespresso/HO_scf/benchmark2.out#L74
Should be quite straightforward otherwise... In fact could be that the old version already works and just need regex update to account for the extra scf. Should be in Ry units.
https://nomad-lab.eu/prod/v1/gui/analyze/metainfo/nomad.datamodel.datamodel.EntryArchive/run/method/scf/threshold_energy_change
It is here in new versions of QE: https://github.com/ondracka/electronic-parsers/blob/1b143b3624c295ab7c8c4fdf51fb8ef28fb85830/tests/data/quantumespresso/Pt_noncol/pw.out#L52
Slightly different formatting in old versions: https://github.com/ondracka/electronic-parsers/blob/1b143b3624c295ab7c8c4fdf51fb8ef28fb85830/tests/data/quantumespresso/HO_scf/benchmark2.out#L74
Should be quite straightforward otherwise... In fact could be that the old version already works and just need regex update to account for the extra scf. Should be in Ry units.