Jan Janssen

I am a bit confused about the recursive HDF part. I thought the idea of separating the input writer into a separate module was for this newly separated module to...

The [`read_dict_from_hdf()`](https://github.com/pyiron/pyiron_base/blob/main/pyiron_base/storage/hdfio.py#L729) function has an `recursive` parameter which loads the whole dictionary. This is already used on the [`from_hdf()`](https://github.com/pyiron/pyiron_base/blob/main/pyiron_base/jobs/job/generic.py#L1114) function at the job level. So in practice the corresponding dictionaries...

I am wondering if we can combine this with the concepts we developed for the interactive LAMMPS parser. Here is a current example for the LAMMPS parser inside the `atomistics`...

@freyso Are you available to join the pyiron meeting today at 3pm? https://github.com/orgs/pyiron/discussions/207 Then we could start with this topic, that might be faster than the asynchronous discussion and separate...

Initially I thought this breaks the compatibility with the `SQSJob` but it stores its structures in `output/structures` so it is not effected. Still this made me wonder if it would...

As discussed in the meeting today, the lines can be removed using: ``` del job.input.control["fix___ensemble"] ``` or replaced using: ``` job.input.control["fix___vcsgc"] = "all sgcmc 50 0.1 400.0 -0.55" ```

This is a tricky one, as the current LAMMPS class is simply not designed to do these things. Still we have already addressed the same issue for the interactive LAMMPS...

> When calling the lammps executable, its release date is always printed to the command line. Can't we use this to check the version? The difficulty I see is that...

> In addition, this is even worse when submitting to a remote HPC, where both versions might differ! However, I would really like to parse the real version of the...

The issue seems to be spins not being correctly converted from pyiron to ASE: ``` from structuretoolkit.visualize import plot3d from pyiron_atomistics import Project, pyiron_to_ase pr = Project('MWE') struc = pr.create.structure.bulk('Fe').repeat(3)...