Don't reconstitute job object in pyiron table func #945
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get_structure()
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jan-janssen
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Jan 27, 2023
| atoms = pyiron_to_ase(job.to_object().get_structure()) | ||
| atoms = Atoms().from_hdf(job["output"]) |
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This is not the same, as the structure is not always allocated at the job["output"] For example for the Murnaghan job this does not work:
https://github.com/pyiron/pyiron_atomistics/blob/main/pyiron_atomistics/atomistics/master/murnaghan.py#L958
I do not understand why this pull request was merged without any review. It is very hard to maintain a stable code when pull requests are merged without review. |
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Ah, my bad, I didn't realise that. Sorry. |
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get_structure() inbuilt for pyiron_tables for atomistics reconstitutes the job object in its entirety. This is extremely slow and can cause kernel crashing @aabdelkawy . The new function reads from hdf5.