Manual supercells #176
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Manual supercells #176
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@JaGeo if you like this idea, I will add a unit test and add info to the documentation |
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I think you should add a list of supercells for each structure and benchmark structure and check that the lists are having the same size |
JaGeo
previously approved these changes
Oct 23, 2024
JaGeo
reviewed
Oct 23, 2024
QuantumChemist
commented
Oct 24, 2024
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Hey @JaGeo , I would say this PR is ready to be merged 😃 |
JaGeo
reviewed
Oct 25, 2024
JaGeo
reviewed
Oct 25, 2024
JaGeo
approved these changes
Oct 25, 2024
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Manual supercells can now be set by a supercell_matrix passed via the supercell_settings dict