Add single/mixture mode to gRASPA isotherm workflow#11
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gRASPA's input parser truncates FrameworkName at the first '.', so CIFs like 'str_m5_o11_o18_sra_sym.22.cif' fail to load. Replace '.' with '_' in the copied filename and template, and record renames in a per-batch cif_mapping.json.
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Summary
scripts/graspa/setup_isotherms.pywithsingleandmixturemodes for gRASPA isotherm batchessetup_batch: cache CIF reads, parallelize per-CIF setup withThreadPoolExecutor, emitsimulations.jsonlmanifeststr_m5_o11_o18_sra_sym.22.cif) so gRASPA can parseFrameworkName; record renames incif_mapping.jsoncopy_template/render_templateutilities and convert CLI/logging output tologgingwith a--verboseflagTest plan
pytest tests/test_graspa.py(16 passed, including new sanitization + batch-mapping tests)scripts/graspa/setup_isotherms.pyend-to-end against a directory containing a multi-period CIF; confirm sanitized name appears insimulation.inputandcif_mapping.jsonlists the renamesinglevsmixturemode output layouts against expected directory structure