Contents Menu Expand Light mode Dark mode Auto light/dark, in light mode Auto light/dark, in dark mode Skip to content
Development documentation (dev:main) — content may differ from any release.
httk-atomistic dev:main documentation
httk-atomistic dev:main documentation

Documentation

  • Reference
    • httk.atomistic
      • httk.atomistic.affine_operation
      • httk.atomistic.ase_atoms_view
      • httk.atomistic.asu_recognition
      • httk.atomistic.asu_structure
      • httk.atomistic.asu_structure_view
      • httk.atomistic.cell
      • httk.atomistic.cell_api
      • httk.atomistic.cell_backend
      • httk.atomistic.cell_class
      • httk.atomistic.cell_class_view
      • httk.atomistic.cell_like
      • httk.atomistic.cell_numeric_view
      • httk.atomistic.cell_params
      • httk.atomistic.cell_params_view
      • httk.atomistic.cell_primitive
      • httk.atomistic.cell_primitive_view
      • httk.atomistic.cell_view
      • httk.atomistic.cif_structures
      • httk.atomistic.compat
      • httk.atomistic.data
      • httk.atomistic.elements
      • httk.atomistic.httk_definitions
      • httk.atomistic.numeric_cell
      • httk.atomistic.numeric_sites
      • httk.atomistic.numeric_unitcell_structure_backend
      • httk.atomistic.numeric_unitcell_structure_view
      • httk.atomistic.phase_diagram
      • httk.atomistic.precision_entries
      • httk.atomistic.setting_transform
      • httk.atomistic.sites
      • httk.atomistic.sites_api
      • httk.atomistic.sites_backend
      • httk.atomistic.sites_class
      • httk.atomistic.sites_class_view
      • httk.atomistic.sites_like
      • httk.atomistic.sites_numeric_view
      • httk.atomistic.sites_primitive
      • httk.atomistic.sites_primitive_view
      • httk.atomistic.sites_view
      • httk.atomistic.spacegroup
      • httk.atomistic.species
      • httk.atomistic.species_api
      • httk.atomistic.species_backend
      • httk.atomistic.species_class
      • httk.atomistic.species_class_view
      • httk.atomistic.species_like
      • httk.atomistic.species_primitive
      • httk.atomistic.species_primitive_view
      • httk.atomistic.species_view
      • httk.atomistic.standardization
      • httk.atomistic.structure
      • httk.atomistic.structure_api
      • httk.atomistic.structure_asu
      • httk.atomistic.structure_backend
      • httk.atomistic.structure_comparison
      • httk.atomistic.structure_entries
      • httk.atomistic.structure_like
      • httk.atomistic.structure_primitive
      • httk.atomistic.structure_primitive_view
      • httk.atomistic.structure_record
      • httk.atomistic.structure_record_backend
      • httk.atomistic.structure_view
      • httk.atomistic.supercell
      • httk.atomistic.symmetry_entries
      • httk.atomistic.unitcell_structure_backend
      • httk.atomistic.unitcell_structure_view
      • httk.atomistic.vasp_structures
      • httk.atomistic.wyckoff
  • Structures
  • Asymmetric units
  • Data precision
  • Periodicity
  • Examples
    • Asymmetric units: reading a CIF, expanding it, and going back again
    • Building a Structure three ways, and reading its geometry back out exactly
    • Build exact general, orthogonal, and cubic supercells
    • Disorder, vacancies, and attached species: what a site can actually hold
    • Reading VASP POSCAR and CONTCAR files into a Structure
    • Data precision: letting the file choose the tolerance
    • Serving structures as OPTIMADE, with derived fields and custom properties
  • Examples
  • Disorder, vacancies, and attached species
  • API Reference
    • httk.atomistic
      • httk.atomistic.affine_operation
      • httk.atomistic.ase_atoms_view
      • httk.atomistic.asu_recognition
      • httk.atomistic.asu_structure
      • httk.atomistic.asu_structure_view
      • httk.atomistic.cell
      • httk.atomistic.cell_api
      • httk.atomistic.cell_backend
      • httk.atomistic.cell_class
      • httk.atomistic.cell_class_view
      • httk.atomistic.cell_like
      • httk.atomistic.cell_numeric_view
      • httk.atomistic.cell_params
      • httk.atomistic.cell_params_view
      • httk.atomistic.cell_primitive
      • httk.atomistic.cell_primitive_view
      • httk.atomistic.cell_view
      • httk.atomistic.cif_structures
      • httk.atomistic.compat
      • httk.atomistic.data
      • httk.atomistic.elements
      • httk.atomistic.httk_definitions
      • httk.atomistic.numeric_cell
      • httk.atomistic.numeric_sites
      • httk.atomistic.numeric_unitcell_structure_backend
      • httk.atomistic.numeric_unitcell_structure_view
      • httk.atomistic.phase_diagram
      • httk.atomistic.precision_entries
      • httk.atomistic.setting_transform
      • httk.atomistic.sites
      • httk.atomistic.sites_api
      • httk.atomistic.sites_backend
      • httk.atomistic.sites_class
      • httk.atomistic.sites_class_view
      • httk.atomistic.sites_like
      • httk.atomistic.sites_numeric_view
      • httk.atomistic.sites_primitive
      • httk.atomistic.sites_primitive_view
      • httk.atomistic.sites_view
      • httk.atomistic.spacegroup
      • httk.atomistic.species
      • httk.atomistic.species_api
      • httk.atomistic.species_backend
      • httk.atomistic.species_class
      • httk.atomistic.species_class_view
      • httk.atomistic.species_like
      • httk.atomistic.species_primitive
      • httk.atomistic.species_primitive_view
      • httk.atomistic.species_view
      • httk.atomistic.standardization
      • httk.atomistic.structure
      • httk.atomistic.structure_api
      • httk.atomistic.structure_asu
      • httk.atomistic.structure_backend
      • httk.atomistic.structure_comparison
      • httk.atomistic.structure_entries
      • httk.atomistic.structure_like
      • httk.atomistic.structure_primitive
      • httk.atomistic.structure_primitive_view
      • httk.atomistic.structure_record
      • httk.atomistic.structure_record_backend
      • httk.atomistic.structure_view
      • httk.atomistic.supercell
      • httk.atomistic.symmetry_entries
      • httk.atomistic.unitcell_structure_backend
      • httk.atomistic.unitcell_structure_view
      • httk.atomistic.vasp_structures
      • httk.atomistic.wyckoff
    • httk.handlers.atomistic
Back to top
View this page

Reference¶

This section documents the supported public API.

  • httk.atomistic
    • Submodules
    • Attributes
    • Classes
    • Functions
    • Package Contents
Next
httk.atomistic
Previous
Home
Copyright © 2026, The httk-atomistic AUTHORS
Made with Sphinx and @pradyunsg's Furo