Add plot module, batch gRASPA setup, UMA batch, and zeopp#6
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Add run_opt_uma_batch() with queue-based multi-GPU execution using multiprocessing spawn context. Workers cache calculators per (model, task_name) to avoid reloading. Supports single file or directory input with Cartesian product of models x run_types. Includes separate fmax/fmax_cell parameters, results.jsonl output, and uma-opt-batch CLI command.
Support setting up simulations for all CIF x temperature x pressure combinations from a single call. Writes a simulations.jsonl manifest for downstream Parsl dispatch.
tdpham2
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Summary
setup_batch()for gRASPA: set up simulations across a CIF folder x temperature x pressure grid, withsimulations.jsonlmanifest for Parsl dispatchmatkit graspa batch-setupCLI command with repeatable--tempand--pressureflagsTest plan
matkit graspa batch-setup --helpshows all optionsmatkit mlip uma-opt-batch --helpshows all optionspytest tests/