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Generalize 'model_system' #149

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Bernadette-Mohr opened this issue Dec 3, 2024 · 1 comment
Open

Generalize 'model_system' #149

Bernadette-Mohr opened this issue Dec 3, 2024 · 1 comment
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@Bernadette-Mohr
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Could we rename, e.g., atom_index or atomic_system to index and system, and isolate calls to specific ase functionalities to appropriate cases?
Would this also make sense for electronic-calculations-specific methods, e.g. Symmetry?

@JFRudzinski
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I propose particle_indices instead of atom_indices in #150

We need to discuss which quantities live in model system versus, e.g., cell

@JFRudzinski JFRudzinski added this to the 1.0.0 milestone Dec 6, 2024
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