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ccu 0.0.6 documentation

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ccu 0.0.6 documentation

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User Guide
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- How-to Guides
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- Tutorials (WIP)
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- Reference
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  - Package Index
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    - ccu
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      - ccu._cli
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        ccu._cli._init
        
        ccu._cli._main
        
        ccu._cli._utils
      - ccu.adsorption
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        ccu.adsorption._cli
        
        ccu.adsorption.adsorbates
        
        ccu.adsorption.complexes
        
        ccu.adsorption.orientation
        
        ccu.adsorption.sites
      - ccu.fancyplots
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        ccu.fancyplots._gui
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        ccu.fancyplots._gui.annotation
        
        ccu.fancyplots._gui.energy
        
        ccu.fancyplots._gui.fed
        
        ccu.fancyplots._gui.footer
        
        ccu.fancyplots._gui.formatting
        
        ccu.fancyplots._gui.frames
        
        ccu.fancyplots._gui.instructions
        
        ccu.fancyplots._gui.mechanism
        
        ccu.fancyplots._gui.menu
        
        ccu.fancyplots._gui.palette
        
        ccu.fancyplots._gui.root
        
        ccu.fancyplots._gui.tooltip
        
        ccu.fancyplots._gui.utils
        
        ccu.fancyplots._cli
        
        ccu.fancyplots.data
        
        ccu.fancyplots.plotting
        
        ccu.fancyplots.styles
        
        ccu.fancyplots.validation
      - ccu.pop
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        ccu.pop._cli
        
        ccu.pop.bader
      - ccu.structure
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        ccu.structure._cli
        
        ccu.structure.axisfinder
        
        ccu.structure.comparator
        
        ccu.structure.defects
        
        ccu.structure.fingerprint
        
        ccu.structure.geometry
        
        ccu.structure.resizecell
        
        ccu.structure.symmetry
      - ccu.thermo
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        ccu.thermo._cli
        
        ccu.thermo.chempot
        
        ccu.thermo.gibbs
      - ccu.workflows
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        ccu.workflows.calculation
        
        ccu.workflows.hubbard_u
        
        ccu.workflows.infrared
        
        ccu.workflows.vcdd
        
        ccu.workflows.vibration
      - ccu.__about__
      - ccu.__main__
  - Command-line Tools
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- Concepts (WIP)
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Contributing to ccu
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Changelog
License

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Workflows (WIP)¶

This page will explain the underlying principles behind the design of select workflows.

`run_calculation`/`run_vibration`/`run_infrared` (WIP)¶

Contributing to ccu

The Anatomy of a Free Energy Diagram (WIP)

Copyright © 2024, Ugochukwu Nwosu

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Last updated on Thu, 11 Sep 2025 20:17:13

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Workflows (WIP)
- run_calculation/run_vibration/run_infrared (WIP)