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✨ NEW: Add FleurHubbard1WorkChain #162

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✨ NEW: Add FleurHubbard1WorkChain #162

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Commits on Sep 21, 2022

  1. Initial commit for Hubbard1 workflow

    @janssenhenning
    janssenhenning committed Sep 21, 2022
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  2. Add return_results

    @janssenhenning
    janssenhenning committed Sep 21, 2022
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  3. Add entry point

    @janssenhenning
    janssenhenning committed Sep 21, 2022
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  4. Correct exception to catch missing output nodes

    @janssenhenning
    janssenhenning committed Sep 21, 2022
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  5. Correct workflowversion attribute name

    @janssenhenning
    janssenhenning committed Sep 21, 2022
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  6. fix typo

    @janssenhenning
    janssenhenning committed Sep 21, 2022
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  7. fix format

    @janssenhenning
    janssenhenning committed Sep 21, 2022
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  8. Correct name of namespace for hubbard 1

    @janssenhenning
    janssenhenning committed Sep 21, 2022
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  9. Correct set_species change in hubbard1 wc

    @janssenhenning
    janssenhenning committed Sep 21, 2022
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  10. Fix name of number of energy points

    @janssenhenning
    janssenhenning committed Sep 21, 2022
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  11. Make sure that the defaults are not mutated

    @janssenhenning
    janssenhenning committed Sep 21, 2022
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  12. Correct name of cf_coefficients output name

    @janssenhenning
    janssenhenning committed Sep 21, 2022
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  13. Also retrieve n_mmp_mat file for hubbard1 calculations

    @janssenhenning
    janssenhenning committed Sep 21, 2022
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  14. Condition for excluding coefficients with negative m was the wrong wa… 

    …y around
    @janssenhenning
    janssenhenning committed Sep 21, 2022
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  15. fix typo

    @janssenhenning
    janssenhenning committed Sep 21, 2022
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  16. FIx wrong convention used from the crystal field coefficients

    @janssenhenning
    janssenhenning committed Sep 21, 2022
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  17. Experimental: Also retrieve Hubbard1 subfolder 

    For now all files are retrieved. It might be better to limit the
data
    @janssenhenning
    janssenhenning committed Sep 21, 2022
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  18. Add detection of a non-converged hubbard1 calculation. This only work… 

    …s with the upcoming release
    @janssenhenning
    janssenhenning committed Sep 21, 2022
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  19. formatting fixes

    @janssenhenning
    janssenhenning committed Sep 21, 2022
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  20. Add rudimentary support for multiple atomtypes coming from the crysta… 

    …l field coefficient workchain
    @janssenhenning
    janssenhenning committed Sep 21, 2022
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  21. Correct condition

    @janssenhenning
    janssenhenning committed Sep 21, 2022
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  22. Fix for not specifying cfcoefficients in hubbard1 input

    @janssenhenning
    janssenhenning committed Sep 21, 2022
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  23. Allow setting the exchange field explicitely

    @janssenhenning
    janssenhenning committed Sep 21, 2022
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  24. [pre-commit.ci] auto fixes from pre-commit.com hooks 

    for more information, see https://pre-commit.ci
    @pre-commit-ci @janssenhenning
    pre-commit-ci[bot] authored and janssenhenning committed Sep 21, 2022
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  25. Fix detection of non-converged LDA+U/LDA+HIA 

    the previous condition would abort always if the criteria were reached
    @janssenhenning
    janssenhenning committed Sep 21, 2022
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  26. Move inpxml_changes in hubbard1 wc to the end

    @janssenhenning
    janssenhenning committed Sep 21, 2022
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  27. fix last commit

    @janssenhenning
    janssenhenning committed Sep 21, 2022
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  28. Add missing return of exit code 

    Otherwise return_results is executed twice
    @janssenhenning
    janssenhenning committed Sep 21, 2022
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  29. Fix rebase

    @janssenhenning
    janssenhenning committed Sep 21, 2022
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