Extract shared template utilities and replace print with logging#10
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Add a mode field (single or mixture) to the YAML config to distinguish between running adsorbates as independent single-component isotherms vs running them together as a mixture simulation with mole fractions.
…tion modules Add copy_template() and render_template() in matkit/utils/template.py and refactor graspa, raspa2, and graspa_sycl setup functions to use them instead of duplicated copy-and-substitute logic.
Replace all print() calls in library modules with logging.getLogger(__name__) calls at appropriate levels. Add -v/--verbose flag to the CLI (default WARNING, -v for INFO, -vv for DEBUG). Fix mace_opt.py to raise ValueError instead of returning "Error" string from a -> None function.
tdpham2
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Summary
copy_template()andrender_template()intomatkit/utils/template.py, eliminating duplicated template-copy-and-substitute code acrossgraspa,raspa2, andgraspa_syclmodulesprint()calls in library code withlogging.getLogger(__name__)and add-v/--verboseCLI flag (default WARNING,-vINFO,-vvDEBUG)mace_opt.pytype safety bug: now raisesValueErrorinstead of returning"Error"from a-> NonefunctionTest plan
ruff checkandruff format --checkpassmatkit graspa setupproduces identicalsimulation.inputoutputmatkit -v graspa setup ...shows info-level log messages