`pause` method may not work in some MPI systems

ulissigroup / vasp-interactive

GNU Lesser General Public License v2.1

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Closed alchem0x2A closed 1 year ago

alchem0x2A commented 1 year ago

See https://github.com/ulissigroup/finetuna/issues/46. _find_mpi_process method needs its own unittest for possible mpi combinations.

alchem0x2A commented 1 year ago

todos

[x] Refine _find_mpi_process to output None if no matching mpi process found
[x] Add handler for slurm srun
[x] If none of the above steps work, make sure pause / resume code does not break the vasp process
[x] Check code compatibility w/ finetuna
[x] Performance opt. Currently querying squeue can take up to 10 s. Don't send squeue request unless the vasp process id changes?