Comments (2)
yes, for now I have not deleted direct attributes like cell, pbc and so on, which are of the old StructureData. But this are no more working and are not related to the properties. I just left them there because I am not sure we really want to put everything under the properties attribute. In that case, the true structuredata node will be contained in the properties attribute, and nothing else is left outside (apart the Data methods)
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I just left them there because I am not sure we really want to put everything under the properties attribute. In that case, the true structuredata node will be contained in the properties attribute, and nothing else is left outside (apart the Data methods)
Yes, this is also an observation I was making, and would make certain operations more cumbersome than they have to be. My first inclination is that I would really like to have structure.cell
. But then if we treat all properties equally, all of them should have a corresponding attribute. And maybe that's ok, but then what's the point of the properties
namespace?
I'm not even considering the implementation here. Just the API.
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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
- 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
- Consider use case with different boundary conditions than periodic
- 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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