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mala-project / malada

MALA Data Acquisition: Helpful tools to build data for MALA.
https://mala-project.github.io/malada/
BSD 3-Clause "New" or "Revised" License
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Add fcc option for cell transformation #22

Closed timcallow closed 1 year ago

timcallow commented 1 year ago

So far fcc crystal structure was not supported. Given how often we work with Aluminium it would be good to have it as an option.

@RandomDefaultUser I opened a separate PR for this before going to the main idea for improving the SuperCell provider (automatic generation from the materials project API), because I'm still not exactly sure how that will go, and this may be a useful feature anyhow. But we can just wait to include this in that future PR, if you prefer.

RandomDefaultUser commented 1 year ago

Oh yeah, that's a good point and was just an oversight on my end. This can be merged as is.