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@Wentzell Wentzell commented Dec 16, 2025

Summary

  • Add triqs_dftkit as a CPM dependency to provide converter functionality
  • Re-export converters from dftkit for backward compatibility (Wien2k, VASP, Elk, Wannier90, Hk)
  • Remove duplicate code now provided by dftkit: all converter implementations, Fortran dmftproj code, and associated tests/data files
  • Tests now reference dftkit's test data via environment variable

This significantly reduces code duplication and centralizes converter maintenance in triqs_dftkit.

Test plan

  • All 30 tests pass locally
  • CI passes on GitHub

- Use CPM to fetch dftkit for converter functionality
- Re-export converters from dftkit for backward compatibility
- Update tests to use dftkit reference data
- Remove Fortran language requirement (dmftproj now in dftkit)

Co-Authored-By: Claude <[email protected]>
@Wentzell Wentzell requested a review from the-hampel December 16, 2025 22:29
- Remove dmftproj Fortran component
- Remove converter Python modules
- Remove converter tests and test data

These are now provided by the triqs_dftkit package.

Co-Authored-By: Claude <[email protected]>
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@the-hampel the-hampel left a comment

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Hi @Wentzell ,

I think this looks good to me. I tried both the new dftkit repo alone and this branch. I think the changes in the __init__.py module of the converters should make this fully backward compatible. I did not see any missing files or files that did not move. From my side this has green light to merge.

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3 participants