Jan Janssen

Hi @pstaerk, thank you for reporting this issue. I hope it is already fixed with https://github.com/pyiron/pyiron_base/pull/1030 which should be included in the next pyiron version. Still to be sure, can...

@samwaseda As we now had multiple people who were surprised about pyiron changing the job name silently, I am wondering if the old way which just raised an error for...

I added a warning in https://github.com/pyiron/pyiron_base/pull/1041

@samwaseda With the latest development version the following code works: ``` from pyiron_atomistics import Project pr = Project("demonstration") job = pr.create.job.Lammps(job_name="calculation 1") job.structure = pr.create.structure.ase.bulk("Cu") job.run() job = pr.load("calculation 1")...

@pstaerk For me this also works with pyiron_base `0.5.31` which is the latest version of `pyiron_base` on conda which is compatible to `pyiron_atomistics`. Which version do you use?

> I don't really have a good MWE, because I used a modified Lammps executable. But if it seems to work with your newest version then everything seems to be...

@pstaerk The difference is `job = pr["calculation 1"]` does not work while `job = pr.load("calculation 1")` does. @samwaseda That is the reason why I would like to have the warning...

> Ah no, in this case `__getitem__` must do the conversion properly. Issuing a warning is unrelated here. The issue is now fixed in https://github.com/pyiron/pyiron_base/pull/1042

> I still oppose warnings. They should be issued only when the user needs to know something, but in the problems raised so far, the confusion comes from the fact...

> So that's the failure case I'd like to exclude. If a warning on every job conversion is too much, then maybe we can have a check whether a job...