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materialsproject / crystaltoolkit

Crystal Toolkit is a framework for building web apps for materials science and is currently powering the new Materials Project website.
https://docs.crystaltoolkit.org
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Investigate issues with applying certain transformations #239

Open exenGT opened 2 years ago

exenGT commented 2 years ago

Hi crystal toolkit developers,

On the new crystal toolkit website (https://next-gen.materialsproject.org/toolkit), it seems that the Apply Transformation functions have no effect on the crystal structure. Specifically, toggling the switch in the Apply Transformation tab do not change the structure in the GUI, which would still show a unit cell. Wondering if that has something to do with the GUI?

Thanks, Jingyang

mkhorton commented 2 years ago

Which transformations are you trying?

exenGT commented 2 years ago

I just tried all of the transformations, and unfortunately none of them works. I'm wondering if I need to upgrade my local pymatgen? Or is it something else?

mkhorton commented 2 years ago

Hm, some of them definitely work--e.g. I tried making a supercell right now. Your local pymatgen should not affect how the web service works.

Thank you for the report though, I will investigate!

mkhorton commented 2 years ago

Update on this issue. While transformations are working in the main, there are still some issues to address:

  1. The error output when a transformation isn't working is not currently displayed to the user, where it was previously. This is part of an overhaul of this component, and with lessons learned with development elsewhere on the Materials Project website.
  2. Some transformations are not currently sufficiently reliable for external use on the Materials Project cloud infrastructure due to resource limitations: the transformations work but time out. Suggested resolution for this is to selectively disable some transformations on the MP website for now. "Background" callbacks for the transformations can also be investigated in the future, although in the main should not be necessary (transformations are generally but not exclusively very quick). In the case of a timeout, the user should be notified.
  3. There is a known issue with the "replace species" transformation that is being investigated.