Add JARVIS example. #100
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Add JARVIS example. #100
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Line #22. Poscar(hetero).write_file(filename)
We could consider moving this to a separate function later on, perhaps inside jarvis tools? Creating a heterostructure seems like a good repeatable use case. Of course, there are many nuances to the implementation.
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Line #7. def atoms_to_job(name='interface-670-664', atoms=[],workflow=[]):
What would be a good signature for this function eventually?
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@knc6 - added a few comments to the notebook via ReviewNB. |
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