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Add meta DataContainer to GenericJob #731
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try: | ||
self._meta.from_hdf(self._hdf5) | ||
except ValueError: | ||
pass # no meta data written for this job previously |
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Can this be more elegant by checking if the corresponding group exists in the HDF5 file
Rename |
This issue has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs. Thank you for your contributions. |
This issue has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs. Thank you for your contributions. |
@pmrv after recent meetings, shall we wait until |
Yup, that sounds like a good idea. I'm not urgently depending on this change anyway. |
This issue has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs. Thank you for your contributions. |
I sometimes want to tag jobs with certain extra information, e.g. want kind of atomic structure is used, where it is derived from etc. Right now I usually encode this in subprojects or the job name, but it can get convoluted and error-prone to retrieve it again (due to converting to and from strings), so I'd like a cleaner solution.
In this PR I've just added an extra DataContainer to GenericJob that saves anything a user might put, but otherwise does not touch it. There's a bit of danger that people start putting information there that is currently not tracked in pyiron, but really should be, e.g. something like this. I personally feel it's still a nice thing to have, but we should probably discuss this in the next pyiron meeting. Any thoughts already?
I'll add tests and such after our discussions.