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Update orbitalwise analysis #300

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merged 10 commits into from
Jun 26, 2024
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naik-aakash
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@naik-aakash naik-aakash commented Jun 23, 2024

Closes #258

Changes

  1. Orbital contributions are summed now (Eg: 2s- 3p orbital contribution consists of 2s-3px, 2s-3py, 2s-3py)
  2. Add some private utility methods in Analysis class to achieve this

Todo

  • Update tests and associated reference files
  • Update tutorial orbital resolved analysis plot html files and manual plotting section
  • Update doc-strings where needed Eg:- Line 677 of analyze

@naik-aakash naik-aakash self-assigned this Jun 23, 2024
lobsterpy/cohp/analyze.py Outdated Show resolved Hide resolved
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Updated condensed bonding analysis output for a single site

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Description text

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Updated output of Analysis.get_site_orbital_resolved_labels() method

This could be used for plotting sub-orbital data if users have aligned the orbitals in their LOBSTER calculations. Also, at this point, the output from here is used to generate the automatic interactive plots.

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Updated automatic interactive plot

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@naik-aakash naik-aakash changed the title [WIP] Update orbitalwise analysis Update orbitalwise analysis Jun 24, 2024
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Hi @JaGeo , I have added the example outputs now. Can also share other calculation outputs if desired. Just shared the output from one of the test files.

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JaGeo commented Jun 24, 2024

Could you test some more complex examples including d and f orbitals? Thx! @naik-aakash

@JaGeo JaGeo merged commit 8d64b25 into JaGeo:main Jun 26, 2024
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JaGeo commented Jun 26, 2024

@naik-aakash Should I directly release another version?

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Hi @JaGeo , wait I need to raise another PR with the kpoints note update in the docs

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Orbital contributions should be summed by orbital type
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