Closed liamhuber closed 1 year ago
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ironflow/nodes/pyiron/atomistics_nodes.py | 14 | 34 | 41.18% | ||
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@liamhuber Is is possible to use https://github.com/pyiron/structuretoolkit here?
@liamhuber Is is possible to use https://github.com/pyiron/structuretoolkit here?
Yes, but not in this PR. Type checking here and in other nodes is explicitly set to look for pyiron Atoms
, and the nodes that return atoms have a default plotting representation relies on the .plot3d
method being present. Switching over to structuretoolkit
is fine, just outside the scope of this PR. Also I may be lazy and wait until pyiron_atomistics.Atoms
are just (or closer to) ase.Atoms
, although I could be convinced to be more aggressive on the change.
Added a node for wrapping the aimsgb builder. It takes planes (3-integer-arrays) as input, so I also added nodes for giving arbitrary string data and getting it back typed as string, int, or float (also CSV strings to commensurate arrays). This cleans up one of the demos a little bit, where pressure input was given with an awkward slider (pressure has weird type options, and in general if the type is not trivially supported by ipywidgets, you need to get it from another node and not the node controller. Now there's a prettier node to get it from than "slider".)