qp.manager.create.get_electronic¶

qp.manager.create.get_electronic(pdb_id, pdb_list_path)[source]¶

Retrieve oxidation state and spin multiplicity from the input CSV.

Looks up the specified PDB ID in the user-provided CSV file and extracts the oxidation and multiplicity columns for calculating total charge and spin.

Parameters:

pdb_id (str) – Four-character PDB accession code (lowercase).
pdb_list_path (str) – Path to the CSV file containing pdb_id, oxidation, and multiplicity columns.

Returns:

(oxidation_state, spin_multiplicity). Missing values default to 0 for oxidation and 1 for multiplicity.

Return type:

tuple of (int, int)

Raises:

SystemExit – If the CSV cannot be read or parsed.