added an as_supercell which returns geometry in supercell #635
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You left the parameter description it in the docstring :) |
Codecov ReportAttention:
Additional details and impacted files@@ Coverage Diff @@
## main #635 +/- ##
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Coverage 87.73% 87.73%
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Files 362 362
Lines 48302 48318 +16
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+ Hits 42379 42394 +15
- Misses 5923 5924 +1
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This will tile the geometry and re-order the atoms such that they correspond to the supercell. This is primarily useful for analysing real-space quantities or couplings between supercell sites. Signed-off-by: Nick Papior <[email protected]>
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Thanks, will merge! |
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This will tile the geometry and re-order the atoms such that they correspond to the supercell.
This is primarily useful for analysing real-space quantities or couplings between supercell sites.
docs/CHANGELOG.md@pfebrer as we discussed on discord, here is a method to create the supercell geometry. In the end I didn't go for returning the lattice as well. The coordinates are shifted to exactly match those of the supercell, in correct order.