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Updated unfolding script to read HDF5 format #53

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The previous version of the unfolding script was deprecated. I have updated the script to read the wavefunctions in HDF5 format, so now the script works for Quantum Espresso versions up to 7.3.1 (assuming wavefunctions are saved in HDF5).

On the other hand, now it is possible to unfold a rotated supercell, by giving in the argument the rotation matrix between the unit cell and the supercell.

@palful palful changed the base branch from master to bug-fixes January 9, 2025 14:22
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palful commented Jan 9, 2025

I am going to merge the unfolding class in the bug-fixes branch.

Do you see any reason why the two other (broken) modules unfolding.py and unfoldingyambo.py should be kept? Otherwise, I will remove them completely and rename your class UnfoldingHDF5 -> Unfolding.

At a later time, you may make an update in the tutorial directory with a small example/test in order to complete this feature.

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