Niklas Siemer

Ok, so this is a problem on the garching cluster in generell! I will look up the most recent changes in our environment and try to reproduce the error. However,...

Could you provide a MWE I could use to check?

> %matplotlib inline > > import numpy as np > import matplotlib.pylab as plt > import jupyter_capture_output > > def load(filename,filetype): > pr = Project(path=filename) > structure = ase_to_pyiron(ase.io.read(filename='structure/'+ >...

> > Ok, so this is a problem on the garching cluster in generell! I will look up the most recent changes in our environment and try to reproduce the...

@jan-janssen as we separated the https://github.com/pyiron/structuretoolkit, we did not include any and thus broke the own atom definition we had on the pure pyiron side for some tools like `plot3d()`....

In principle this is true, however, we interact with the queue via the queue adapter pysqa. And that one supports different queue types (well slurm is best supported).

I am in principle on board with other export types than our hdf for specific classes like the `TrainingContainer` which probably could have a method to export e.g. json (once...

> Is the `TrainingContainer` related functionality not covered by `train.to_pandas().to_pickle(...)` and `train.include_data(pd.load_pickle(...))` (or whatever the pandas function to load a pickle dataframe is called again)? Yes, going to and from...

To have structure also on the same `DataContainer ` footings sounds good to me :)

related https://github.com/pyiron/pyiron_atomistics/pull/700