#!/usr/bin/env python3
"""
scilink simulate - Simulation Agents
MD, DFT, LAMMPS, VASP workflows
"""

import argparse


def main():
    """Main entry point for 'scilink simulate' command"""
    
    parser = argparse.ArgumentParser(
        prog='scilink simulate',
        description='SciLink Simulation Agents - MD, DFT',
        formatter_class=argparse.RawDescriptionHelpFormatter,
        epilog="""
Simulation agents for computational workflows:
  - Molecular Dynamics (MD) with LAMMPS
  - Density Functional Theory (DFT) with VASP

Coming soon! This feature is under development.

        """
    )
    
    parser.add_argument(
        '--type',
        choices=['md', 'dft'],
        help='Type of simulation to run'
    )
    
    parser.add_argument(
        '--input',
        help='Input file or directory'
    )
    
    parser.add_argument(
        '--output',
        help='Output directory'
    )
    
    args = parser.parse_args()
    
    print("\n🚧 Simulation Agents - Coming Soon!")
    print("\nThis command will provide interactive interfaces for:")
    print("  • Molecular dynamics workflows")
    print("  • DFT calculations")
    print("\nStay tuned!")
    
    return 0


if __name__ == '__main__':
    import sys
    sys.exit(main())