Code

Review and fix IAOs#102

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lweisburn wants to merge 21 commits intomaintroyvvgroup/quemb:mainfrom iao_reviewtroyvvgroup/quemb:iao_reviewCopy head branch name to clipboard

+560-448

Commits

Commits on Jan 22, 2025

• fix self.mol as fix.fobj.mol in lo IAO section

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  c11fd04

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• Merge branch 'main' into iao_review

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  59fbfd9

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• condense localization options and add possible keywords for loc_method

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• Merge branch 'main' into iao_review

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• replace hstack with np.hstack and expose (non-functional) iao_loc_method

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• np.hstack in kbe loc to avoid confusion with keyword

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Commits on Jan 28, 2025

• modify iao's to get non-SO IAO's working. TODO: check and fix frozen core

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• Merge branch 'main' into iao_review

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  9e0648a

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• clarify IAO indices

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  88e96ab

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• add additional docstrings info to lo

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• replace valence_only with clarifying iao_valence_only

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Commits on Jan 29, 2025

• add docstrings for lo_helper

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• add note discouraging use of iao_valence_only

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• add note about frozen core localization choice in molecular vs. periodic systems

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  1b927ca

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• remove lo_k, moving shared functions between kbe/lo_k and mbe/lo to shared/external/lo_helper

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  f10d626

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• fix lo_k type call and clean build (to hopefully fix the docs build..)

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Commits on Feb 4, 2025

• Merge branch 'main' into iao_review

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  36a4321

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• Change localization of IAOs ordering with PAOs

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Commits on Feb 5, 2025

• add IAO tests

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• add IAO tests

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• remove iao_test type

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