In the current state, .xyz files are written only after the run. I.e., if --num-molecules is assigned to a value higher than 1 the molecules are written to a file only if all molecules are generated. A look at the molecule xyz files during the generation is not possible.
How to solve?
Introduce an entry in the ConfigClass controlling if xyz files should be written or not. If yes, write it as soon as it's generated. Only the list with all molecules shall be written at the very end.
Current state
In the current state,
.xyzfiles are written only after the run. I.e., if--num-moleculesis assigned to a value higher than 1 the molecules are written to a file only if all molecules are generated. A look at the moleculexyzfiles during the generation is not possible.How to solve?
Introduce an entry in the
ConfigClasscontrolling ifxyzfiles should be written or not. If yes, write it as soon as it's generated. Only the list with all molecules shall be written at the very end.