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Discussion about layer group support is raised at #199.
Let's continue the discussion here.
Possible issues
- Mapping between layer group and space group.
- Hard coded
periodic_axes
.
Test and refactoring
By @lan496,
For testing, we may need another repository to check layer-group implementations. For example, I've created and checked magnetic-space-group implementations for MAGNDATA in a private repo. For refactoring, wrapper functions to hide comparison of
cell->aperiodic_axis
may be helpful, likeinline int is_aperiodic_axis(const *Cell cell, const int axis).
Future plan
Proposed by @site-g
- Systematic test (Almost done by @mikaelkuisma1)
- Something in datasets to indicate group type (now negative hall number means layer group)
- C-APIs (now only
spg_get_layer_dataset
) - Python, etc. interfaces
- Documentation for layer group
- Add
group_class
toSpglibDataset
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