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Refactor PWxml #17

Merged
merged 11 commits into from
Sep 23, 2024
Merged

Refactor PWxml #17

merged 11 commits into from
Sep 23, 2024

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oashour
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@oashour oashour commented Sep 23, 2024

This PR:

  • Heavily refactors PWxml, adding more reliance on inheritance where possible
  • Improved internal API with the PWxml class
  • Significant additions and improvements to the docstrings in PWxml
  • Some fixes and additions to the documentation
  • Some fixes to docstrings in other classes
  • A few tests for structure parsing.

Add Vasprun class as PWxml parent, and Inherit
eigenvalue_band_properties from it.
* Now inheritance handles get_computed_entry,
    get_dict, is_hubbard, and a few more simple
    functions
* Implement fudging of VASP-like attributes for
    not-very-mission-critical attributes
* Refactor the parser into simpler chunks
* Refactors all the methods for DOS and Projwfc
   reading to be more consistent with the new
   data formats.
@oashour oashour changed the title Add tests for structure parsing Refactor PWxml Sep 23, 2024
@oashour oashour merged commit 48e2237 into main Sep 23, 2024
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@oashour oashour deleted the tests branch November 24, 2024 03:08
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