Code

Plotting ncl densities#120

Code

Merged

martin-schlipf merged 40 commits intomastervasp-dev/py4vasp:masterfrom plotting_ncl_densitiesvasp-dev/py4vasp:plotting_ncl_densitiesCopy head branch name to clipboardDec 22, 2023

+623-177

Commits

Commits on Dec 15, 2023

• Rewrite density to allow for extension towards tau and j; allow multiple isosurfaces in single plot; plot ncl magnetization; selection for quantity and components with synonyms for easy access.

  

  Marie-Therese Huebsch

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• bunch of documentation and Density.selections() to see available options.

  

  Marie-Therese Huebsch

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• capital letters

  

  Marie-Therese Huebsch

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Commits on Dec 17, 2023

• change nonpolarized to is_nonpolarized etc. to stress boolean character

  

  Marie-Therese Huebsch

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• call _raise_error_if_color_is_specified

  

  Marie-Therese Huebsch

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• check each component of noncollinear density plot

  

  Marie-Therese Huebsch

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• check each component of noncollinear density plot (fix)

  

  Marie-Therese Huebsch

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• fix component is str

  

  Marie-Therese Huebsch

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• consider 3 components of magnetization in reference output

  

  Marie-Therese Huebsch

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• consider 3 components of magnetization in reference output

  

  Marie-Therese Huebsch

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• consider 3 components of magnetization in reference output (fix)

  

  Marie-Therese Huebsch

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• consider 3 components of magnetization in reference output (test fix)

  

  Marie-Therese Huebsch

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• maybe need to use order (documentation, import_, select) in import

  

  Marie-Therese Huebsch

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• apply code style

  

  Marie-Therese Huebsch

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Commits on Dec 19, 2023

• Refactor test

  martin-schlipf

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• Implement selections for density

  martin-schlipf

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• Add selections for source to all classes

  martin-schlipf

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• Update documentation, rename source to *quantity*

  martin-schlipf

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• Rename source to density

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  martin-schlipf

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• Add _selection property

  martin-schlipf

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• Return density in different format for other sources

  martin-schlipf

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• Add missing decorator

  martin-schlipf

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• Make use_number_labels optional

  martin-schlipf

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• Make plotting work for more densities

  martin-schlipf

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• Remove print statement

  martin-schlipf

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• Fix plots for collinear systems

  martin-schlipf

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• Implement plotting of ncl densities

  martin-schlipf

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• Raise error if accessing noncollinear parts

  martin-schlipf

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• Do not test plotting for py4vasp-core

  martin-schlipf

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• Fix code style

  martin-schlipf

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Commits on Dec 20, 2023

• Write which kind of density to string

  martin-schlipf

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• Add to_numpy function

  martin-schlipf

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Commits on Dec 21, 2023

• Implement aliases for density

  martin-schlipf

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• Format sources that are aliases different in YAML output

  martin-schlipf

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• Filter out magnetization from noncollinear density

  martin-schlipf

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• Print error message if noncollinear magnetization but no component

  martin-schlipf

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• Comment out transformation to standard form

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  martin-schlipf

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• Fix origin of moments vectors

  martin-schlipf

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Commits on Dec 22, 2023

• Add kinetic energy density

  martin-schlipf

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• Fix broken test

  martin-schlipf

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