Function get_default_output_path 

pub fn get_default_output_path<P: AsRef<Path>>(geometry_file: P) -> PathBuf

Get default output filename based on input geometry file

This function generates a default .inp filename from the source geometry file. To prevent overwriting QM output files when creating templates from them, it adds a _omecp suffix when the source file has an extension that matches common QM output formats (.log, .out, .json).

Examples

• abc.xyz → abc.inp (no conflict)
• abc.log → abc_omecp.inp (prevents overwriting abc.log when run)
• calc.out → calc_omecp.inp (prevents overwriting calc.out when run)
• result.json → result_omecp.inp (prevents overwriting result.json when run)