ccu

Utilities for computational catalysis.

ccu.SETTINGS = CCUSettings(LOG_FILE=None, LOG_LEVEL=10, OUTPUT_ATOMS_FILE='final.traj', TEMPLATE_DIR=None)

The current CCUSettings

Subpackages

• ccu._cli
  • Submodules
    • ccu._cli._init
    • ccu._cli._main
    • ccu._cli._utils
• ccu.adsorption
  • Submodules
    • ccu.adsorption._cli
    • ccu.adsorption.adsorbates
    • ccu.adsorption.complexes
    • ccu.adsorption.orientation
    • ccu.adsorption.sites
• ccu.fancyplots
  • Subpackages
    • ccu.fancyplots._gui
  • Submodules
    • ccu.fancyplots._cli
    • ccu.fancyplots.data
    • ccu.fancyplots.plotting
    • ccu.fancyplots.styles
    • ccu.fancyplots.validation
• ccu.pop
  • Submodules
    • ccu.pop._cli
    • ccu.pop.bader
• ccu.structure
  • Submodules
    • 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
  • _ThermodynamicState
    • _ThermodynamicState._asdict()
    • _ThermodynamicState._field_defaults
    • _ThermodynamicState._fields
    • _ThermodynamicState._make()
    • _ThermodynamicState._replace()
    • _ThermodynamicState.pressure
    • _ThermodynamicState.temperature
  • Submodules
    • ccu.thermo._cli
    • ccu.thermo.chempot
    • ccu.thermo.gibbs
• ccu.workflows
  • Submodules
    • ccu.workflows.calculation
    • ccu.workflows.hubbard_u
    • ccu.workflows.infrared
    • ccu.workflows.mh
    • ccu.workflows.scan
    • ccu.workflows.vcdd
    • ccu.workflows.vibration

Submodules

• ccu.__about__
• ccu.__main__