Include memory limit in the job inputs - #1266
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Description of work
In principle, we could add an input to our jobs letting the user specify their preferred amount of memory that the job should use.
This prototype applies the new approach only to the Dynamic Incoherent Structure Factor calculations.
Fixes
MemoryConfigurator,RunningModeConfiguratortoMemoryConfiguratorto calculate the total expected RAM use.group_per_indexfunction to use a pre-calculated number of atoms per index group.MemoryConfigurator.To test
Load a trajectory and run DISF on it. Check how the memory requirements on your computer compare to the MDANSE prediction.