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ondracka / electronic-parsers

Apache License 2.0
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OpenMX: parse timing information #1

Closed ondracka closed 5 months ago

ondracka commented 9 months ago

https://nomad-lab.eu/prod/v1/staging/gui/analyze/metainfo/nomad.datamodel.datamodel.EntryArchive/run/time_run/date_start start is printed at the beginning of out.

https://nomad-lab.eu/prod/v1/staging/gui/analyze/metainfo/nomad.datamodel.datamodel.EntryArchive/run/time_run/date_end is date_start + Elapsed.Time. which is printed at the end.

ondracka commented 8 months ago

There are tests in tests/data/openmx, the mainfile is *.out

For example https://github.com/ondracka/electronic-parsers/blob/develop/tests/data/openmx/CrO2_single_point/CrO2.out the startime is on line 7 https://github.com/ondracka/electronic-parsers/blob/475f4ecd26958cc66482cd1904ab8c06c3ef2717/tests/data/openmx/CrO2_single_point/CrO2.out#L7 and for date_end you would just add https://github.com/ondracka/electronic-parsers/blob/475f4ecd26958cc66482cd1904ab8c06c3ef2717/tests/data/openmx/CrO2_single_point/CrO2.out#L10466

After installing the parser, you can run it standalone from command line like nomad parse mainfile --show-archive See for example https://github.com/ondracka/electronic-parsers/commit/402b0e11ec5e593e39c1b151ab8cbc55c98c397a for recent simple improvement.

ondracka commented 8 months ago

@jfrodlova I invited you to the repo, maybe you can also assign yourself to issues you are working on, so I have some idea what you are doing. :)