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240 disambiguate crystal symmetry symbols #253
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- a single cell and symmetry definition for each model system - explain the role of these fields among themselves and with subsystems - Introduce a more appropriate base class `GlobalSymmetry`, from which we define `GlobalCrystalSymmetry`
- Distinguish between short and long Hall symbols (might be reverted) - Add origin_shift and transformation_matrix to define the conventional cell - Apply split between cell and symmetry in code
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@lauri-codes Do you see any issues with these changes? I understand that the previous implementation mimics the current |
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Having one section for the symmetry properties makes sense: this is also how the current results section deals with it, and this makes queries easier. Having only one cell is not a big deal if one of the normalizers calculates the other representations. But like I mentioned in the other PR, if you anyways populate the |
Good point regarding double work. To my understanding, atm If we want MatID to also cover molecules and 1D, as well as magnetic symmetry, then I guess we have some flexibility at which stage we perform the symmetry analysis. If not, we proceed with the "copying" vision. |
GlobalSymmetryand renameSymmetrytoGlobalCrystalSymmetry.ModelSystem.cellandModelSystem.symmetry.ModelSystem.cellandModelSystem.symmetrynon-repeating.