Extend metadata of the example files

[samwaseda]

In the framework of platform material digital and in the collaboration with the university of Bochum, I'm currently looking into the possibility of extending the DAMASK workflow inside pyiron. The main difficulty so far with DAMASK has been the identification of model parameters, which we are now directly extracting from the example folder using the GitHub API, which you can also find here. We have been told that the interface is fairly user-friendly, but when it comes to the user experience, in particular when it comes to choosing the right parameter set, it becomes somewhat tedious because the user has to guess what kind of parameter set it is solely based on the file name. So here's my question: Would it be conceivable to include a metadata field in the files, which from my point of view need not be complete? In particular, if there is at least chemical composition, and maybe some special characteristics of the sample, it would tremendously help us with the screening. Thanks for your reply in advance!

[MarDiehl]

All example files have a "reference" key which provides information about the source used to compile the configuration file. From my perspective, it's a reasonable approach to make a selection based on the the file name and then consult the publication for further details. We can try to include this information systematically in the YAML files, for example

metadata:
  composition:
  heat treatment:
  grain size:

If you come up with some characteristics that are relevant for you and can be found for multiple materials, pls. let us know. We can the discuss about the naming etc.