Function get_output_file_base 

pub fn get_output_file_base(program: QMProgram) -> &'static str

Returns the output file extension for the given QM program.

This function maps each QM program to its expected output file extension:

• Gaussian: .log
• ORCA: .out
• XTB: .out
• BAGEL: .json
• Custom: .log

Arguments

• program - The QM program type

Returns

The file extension (without the dot) as a string slice

Examples

use omecp::config::QMProgram;
use omecp::qm_interface::get_output_file_base;

assert_eq!(get_output_file_base(QMProgram::Gaussian), "log");
assert_eq!(get_output_file_base(QMProgram::Orca), "out");