Is it possible to save a dictionary on the project level in pyiron?

Question

I have a large number of MD simulations, which are merely there for me to calculate the thermal expansion of a certain material. Since I'm not really interested in the details of these simulations, which nevertheless take quite some space, I would like to erase them afterwards, while I would love to store the thermal expansion coefficient and its error on the project level. So the full workflow would look like this:

1. Create a large number of MD simulations
2. Calculate the thermal expansion coefficient and its error from the MD simulations and store them in a dictionary
3. Store this dictionary in an hdf5 file on the project level
4. Erase all MD simulations

Answer 1

You can create a pyiron table to collect the thermal expansion and then only keep the pyiron table object rather than keeping all calculations. Here is an example, how to store bulk properties calculated from an energy volume curve for each potential in a pyiron table: https://github.com/pyiron/pyiron/blob/master/notebooks/data_mining.ipynb