Add YAML-based gRASPA isotherm batch setup script#8
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Add a Python script and YAML config for setting up gRASPA isotherm simulations with many temperature/pressure combinations, avoiding tedious CLI flag repetition. Supports pressure unit conversion (bar, kPa, atm, Pa).
tdpham2
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Summary
pyyamlas optional dependency under[graspa]extraTest plan
pip install -e ".[graspa]"python scripts/graspa/setup_isotherms.py scripts/graspa/isotherm_config.yamlwith a CIF directory