Related Issues (20)
- Tests for the StructureData
- Adding the `symbols` and `positions` input parameters
- Test the performance of `atomistic.StructureData` vs `orm.StructureData` HOT 3
- Immutability and usability HOT 17
- Remove `ase`/`pymatgen`/... inputs from constructor in favor of `from_` `classmethod`s HOT 1
- Thoughts on JSON serialisation and `pydantic`? HOT 1
- `StructureData.cell` in `dir()` but raises `AttributeError` HOT 2
- Simple syntax for users HOT 2
- What's the difference between supported properties and Stored properties? HOT 1
- Should all properties be equal? HOT 3
- Kind error HOT 2
- `get_ase()` error HOT 2
- Production of a documentation based on the User Stories
- Should we store default values for properties or access the defaults on the fly?
- `to_ase` error when kind name includes string tag. HOT 2
- `to_mutable_structuredata` is too long, consider using a short nae.
- Can not modify the pbc of the mutable data HOT 1
- Error when slicing a structure HOT 1
- Nice to have: automatic kind generation when using the `from_` methods
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