Wrong filenames in job document and NOMAD workflow for the solute_in_bilayer workflow

[daandtu]

The filenames of the solute_in_bilayer minimization and equilibration steps do not match those stored in the job document. Since the filenames from the job document are also used to build the NOMAD workflow, this results in an incorrect solute_in_bilayer.archive.yaml file.

The actual files are saved without the bilayer depth information, but the filenames in the job document include the bilayer depth.
The minimization and equilibration filenames are created here and here, respectively. Both times, the function get_state_name with the state_names minimize and equilibrate is used.
The filenames for the job_document are generated here. Again, the get_state_name function is used, but, the state_name is constructed from the operation name and the state_point_key (which corresponds to the bilayer depth). This case makes sense for the production run file names because they contain the bilayer depth.

Either adding the bilayer depth to the actual files or removing the state_point_key for the minimization and equilibration steps would solve the problem.

[tbereau]

Thanks for pointing this out. Would be great if you can send a PR at some point