Automated Wannierization#236

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elinscott wants to merge 30 commits into

automated_wannierization_2

Commits on Feb 23, 2023

Added support for automated block detection and started to reformulate wannierize workflow for the splitting of the occ and empty manifolds wih wjl
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Bugfixes and mypy compliance
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Commits on Feb 24, 2023

Adding functionality for splitting band blocks (WIP)
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Commits on Feb 28, 2023

Implementing atomic projectors for wannierization
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Commits on Mar 3, 2023

Commits on Mar 13, 2023

Changing to using wjl with a config file (WIP)
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Commits on May 12, 2023

Tweaks to make wjl splitvc work for multiple blocks
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Commits on Jun 19, 2023

Fix for wannierize workflow when forcing nspin=2
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Commits on Dec 14, 2023

Adding external projector keywords
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Commits on Dec 22, 2023

Updated auto calculation of num_wann when atom_proj_ext = True
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Commits on Mar 24, 2025

Merge master into automated_wannierization branch
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