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BattModels / asimtools

Optimized workflow management and script handling for atomistic simulations
MIT License
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FIx GPAW parallelization #20

Closed mkphuthi closed 1 year ago

mkphuthi commented 1 year ago

Because gpaw runs with mpirun -n N gpaw-python script.py this will have to be handled differently by asim-run use parallelization

mkphuthi commented 1 year ago

Can probably use a prepend parameter! e.g. prepend: 'gpaw-python -n 4' such that asim-run is run as "gpaw-python -n 4 asim-run sim_input.yaml"

mkphuthi commented 1 year ago

Fixed by allowing calc_inputs to be specified with "run_prefix". Users will have to know to do this when writing calc_inputs involving gpaw