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feat: Add functions for getting information from `Structure` - #187

Merged

sbillinge merged 21 commits into

diffpy:mainfrom

cadenmyers13:ase-adapter

Apr 4, 2026

Commits on Mar 23, 2026
- get_chemical_symbols function and test
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  b252ea3
- get_fractional_coordinates code and test
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- get_cartesian_coordinates function and test
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- get_isotropic_displacement_parameters tests and func
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- get_occupancies test and func
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Commits on Mar 24, 2026
- add get_lattice_vectors, get_lattice_vector_angles and their respective tests
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- news
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  67d978a
- make ase converter take str or list of strs
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  bb207e0
- update cartesian coordinate getter so it doesnt round
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- add ase to conda.txt and pip.txt
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- add option to return ADPs as an array or dictionary
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Commits on Mar 25, 2026
- fix minor bug in typeerror test
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  cfae583
Commits on Apr 2, 2026
- Merge branch 'main' of github.com:diffpy/diffpy.structure into ase-adapter
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- rm ase adapter tests
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- rm ase adapter function
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- update news
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- rm ase from requirements
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- remove ase fixtures
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Commits on Apr 3, 2026
- rm np.float64 requirement from test
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  6259c38
- add input,expected to tests for adp getters
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  47b440d
- precommit edits
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