Open mstapelberg opened 4 months ago
Hi @mstapelberg, the current version of generate_random_ordered_occupancy()
should work if you pass in Composition objects that correspond to an integer number of each species in the supercell. So for example, if there are 100 sites in your supercell, you can create a composition with Cr0.07 Ti0.04 Zr0.02 W 0.03 V0.84, which should work.
This is perhaps not the most user-friendly at the moment, so thanks for proposing changes to the code.
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myless@mit.edu
Version
0.5.3
Which OS(es) are you using?
What happened?
I can explain my workflow a bit more if that will help.
Thanks! Myles
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