pyiron / ironflow

Prototype of a graphical user interface for pyiron (unstable)
https://mybinder.org/v2/gh/pyiron/ironflow/HEAD?labpath=example.ipynb
BSD 3-Clause "New" or "Revised" License
16 stars 2 forks source link

Add grain boundaries and better input #198

Closed liamhuber closed 1 year ago

liamhuber commented 1 year ago

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".)

github-actions[bot] commented 1 year ago

Binder :point_left: Launch a binder notebook on branch pyiron/ironflow/gbs

coveralls commented 1 year ago

Pull Request Test Coverage Report for Build 4984514808


Changes Missing Coverage Covered Lines Changed/Added Lines %
ironflow/nodes/pyiron/atomistics_nodes.py 14 34 41.18%
<!-- Total: 14 34 41.18% -->
Totals Coverage Status
Change from base Build 4953202506: -0.2%
Covered Lines: 2235
Relevant Lines: 3645

💛 - Coveralls
jan-janssen commented 1 year ago

@liamhuber Is is possible to use https://github.com/pyiron/structuretoolkit here?

liamhuber commented 1 year ago

@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.