In the example workflow, n2p2_sub_directories could be defined earlier with the initial Executables, filepaths, etc.. This would make moving into the later sections more straightforward, as it would be clearer when creating input.nn etc. how the n2p2 directory/directories can be set.
n2p2_sub_directories could then also be used when (optionally) creating the dataset in LAMMPS Validation, reducing the current hardcoding. lammps_sub_directory could be defined and used similarly, as while dataset.write takes the LAMMPS directory as an input in the workflow, controller.write_extrapolations_lammps_script does not use this, instead using lammps_sub_directory as defined for the controller, which is not immediately obvious.
In the example workflow,
n2p2_sub_directoriescould be defined earlier with the initialExecutables, filepaths, etc.. This would make moving into the later sections more straightforward, as it would be clearer when creatinginput.nnetc. how the n2p2 directory/directories can be set.n2p2_sub_directoriescould then also be used when (optionally) creating the dataset inLAMMPS Validation, reducing the current hardcoding.lammps_sub_directorycould be defined and used similarly, as whiledataset.writetakes the LAMMPS directory as an input in the workflow,controller.write_extrapolations_lammps_scriptdoes not use this, instead usinglammps_sub_directoryas defined for the controller, which is not immediately obvious.