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Store optimization steps in large parallel runs #89

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WardLT opened this issue Aug 17, 2023 · 0 comments

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WardLT commented Aug 17, 2023

Our current implementation for storing the energies and forces at each ionization step has each process in the workflow running connecting to a single file. Connections from many processes leads to problems with the locking system ASE uses for their database.

A few options:

Switch from a file-based system to storing data in a service (i.e., something designed for concurrent access)
Only write to the database from a single projects (e.g., send data back to the thinker before writing)
Don't write to a global store, instead write the DB in the run directory (which should be saved Save all output files #65)

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