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Use spins from cell instead of castep for UEP #80 #81

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merged 3 commits into from
Jun 9, 2023

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patrick-austin
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When loading for the UEP method, replace the spins from the castep file with those from the inital cell file. This propogates to the xyz files saved in the collection, and then onto the saved structures (if used).

Closes #80

@patrick-austin
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Following discussion with @leandro-liborio , have set spins to be zero instead of using the initial values.

@patrick-austin patrick-austin merged commit 95e35da into main Jun 9, 2023
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@patrick-austin patrick-austin deleted the 80_initial_magnetic_moments branch June 9, 2023 14:33
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UEP: Overwrite initial_magnetic_moments from den_fmt
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