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BUG finalize section called before completion of workchain #168

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cpignedoli opened this issue Dec 19, 2024 · 0 comments

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cpignedoli commented Dec 19, 2024

aiida-nanotech-empa/aiida_nanotech_empa/workflows/cp2k/fragment_separation.py

Line 266 in fb7525e

energies[fragment] = {

the workchain should have resubmitted the geo_opt that was almost complete. Instead finalize was called:

Attached the AiiDA archive of the workchain
fragment_bug.aiida.gz

cpignedoli added the bug label

cpignedoli assigned yakutovicha

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