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TRIQS / dft_tools

Interface to DFT codes
https://triqs.github.io/dft_tools
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Modify gf_struct to be in line with triqs/3.1.x #208

Closed hschnait closed 2 years ago

hschnait commented 2 years ago

This should adapt block_structure and SumkDFT to the new gf_struct naming conventions (instead of ('block_name', [0,1,2,3]) now ('block_name', 4).

I've adapted the unit-tests and added a layer of backwards-compatibility (in the constructor of block_structure).

The unit-tests are all working, however I want to test this tomorrow with some real calculations. We should probably wait with merging until then. I still need to add this to the changelog as well.

Best, Hermann

hschnait commented 2 years ago

Great! Yes, please go ahead, I think you should have writing permission to my branch.

If you want to remove the gf_struct_flatten, please also remove the one line in the changelog I added, and one script in the doc needs to be modified as well (but I'm sure you are aware of that anyways).