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Cli updates #357

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Cli updates #357

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naik-aakash
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@naik-aakash naik-aakash commented Jan 1, 2025

Closes #344 and #328

Note: Failing tests in CI are due to the pymatgen depreciation of some methods and have nothing to do with LobsterPy / pymatgen LOBSTER parsers/changes in this PR.

Todo

  • coloured icoxx distance plots via CLI
  • add option to get BWDF plots
  • Update cli docs and tutorials to showcase BWDF / ICOXX distance plotting
  • Option to save raw plot data of relevant (I)COXX as jsons

@naik-aakash naik-aakash self-assigned this Jan 1, 2025
@naik-aakash naik-aakash added the enhancement New feature or request label Jan 1, 2025
@JaGeo
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JaGeo commented Jan 3, 2025

Can we fix the LobsterPy tests here first and then add new functionalities? @naik-aakash

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naik-aakash commented Jan 3, 2025

Hi @JaGeo , as I have written in the note, it has nothing to do with LobsterPy tests. We have to wait for new release of pymatgen where deprecated method is removed causing failures due to monty warnings

See here : materialsproject/pymatgen#4243

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JaGeo commented Jan 3, 2025

@naik-aakash thank you 😅. I also wrote something in the pymatgen PR

@naik-aakash naik-aakash changed the title [WIP] Cli updates Cli updates Jan 5, 2025
@naik-aakash naik-aakash enabled auto-merge January 5, 2025 15:19
@naik-aakash naik-aakash requested review from JaGeo and removed request for JaGeo January 5, 2025 15:19
@naik-aakash naik-aakash requested a review from JaGeo January 6, 2025 08:10
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Option to plot BWDF and coloured icoxx distance plots via CLI
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