ccu package

Subpackages

• ccu.adsorption package
  • Submodules
  • ccu.adsorption.adsorbatecomplex module
    • AdsorbateComplex
      • AdsorbateComplex.write()
    • AdsorbateComplexFactory
      • AdsorbateComplexFactory.adsorbate
      • AdsorbateComplexFactory.adsorbate_orientations()
      • AdsorbateComplexFactory.next_complex()
      • AdsorbateComplexFactory.orient_adsorbate()
      • AdsorbateComplexFactory.place_adsorbate()
      • AdsorbateComplexFactory.structure
    • run()
  • ccu.adsorption.adsorbateorientation module
    • AdsorbateOrientation
    • AdsorbateOrientationFactory
      • AdsorbateOrientationFactory.create_orientations()
  • ccu.adsorption.adsorbates module
    • get_adsorbate()
  • ccu.adsorption.cli module
  • ccu.adsorption.sitefinder module
    • AdsorptionSite
    • MOFSite
      • MOFSite.create_alignments()
      • MOFSite.create_intermediate_alignments()
    • MOFSiteFinder
      • MOFSiteFinder.adjacent_linkers
      • MOFSiteFinder.create_between_linker_site()
      • MOFSiteFinder.create_linker_sites()
      • MOFSiteFinder.create_metal_site()
      • MOFSiteFinder.sbu_metal
      • MOFSiteFinder.sites()
      • MOFSiteFinder.surface_norm
    • SiteAlignment
    • SiteFinder
      • SiteFinder.sites()
  • Module contents
• ccu.cli package
  • Submodules
  • ccu.cli.main module
    • add_subcommands()
  • Module contents
• ccu.structure package
  • Submodules
  • ccu.structure.axisfinder module
    • find_farthest_atoms()
    • find_primary_axis()
    • find_secondary_axis()
    • find_tertiary_axis()
    • get_axes()
  • ccu.structure.cli module
  • ccu.structure.comparator module
    • Comparator
      • Comparator.calculate_cumulative_displacement()
      • Comparator.check_similarity()
      • Comparator.cosort_fingerprints()
      • Comparator.cosort_histograms()
  • ccu.structure.fingerprint module
    • Fingerprint
      • Fingerprint.from_structure()
  • ccu.structure.geometry module
    • calculate_separation()
  • ccu.structure.resizecell module
    • run()
  • ccu.structure.symmetry module
    • Inversion
    • Rotation
      • Rotation.as_matrix()
      • Rotation.transform()
    • RotationSymmetry
      • RotationSymmetry.check_symmetry()
      • RotationSymmetry.operation
    • Symmetry
      • Symmetry.check_symmetry()
      • Symmetry.operation
    • SymmetryOperation
      • SymmetryOperation.transform()
  • Module contents

Module contents

Utilities for computational catalysis.