Description:
After running an optimization using the xTB molecular optimization tool, the original molecule name in the XYZ file is lost in the output file. It would be beneficial if the tool could retain the original molecule name in the optimized XYZ file by default, while optionally preserving the information added by xTB.
Expected Behavior:
The optimized XYZ file should keep the molecule name from the original XYZ file.
Description: After running an optimization using the xTB molecular optimization tool, the original molecule name in the XYZ file is lost in the output file. It would be beneficial if the tool could retain the original molecule name in the optimized XYZ file by default, while optionally preserving the information added by xTB.
Expected Behavior: The optimized XYZ file should keep the molecule name from the original XYZ file.