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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.cif_structures
      • httk.atomistic.cli
      • httk.atomistic.composition
      • httk.atomistic.data
      • httk.atomistic.elements
      • httk.atomistic.entries
        • httk.atomistic.entries.charge
        • httk.atomistic.entries.definitions
        • httk.atomistic.entries.moments
        • httk.atomistic.entries.precision
        • httk.atomistic.entries.prototypes
        • httk.atomistic.entries.structures
        • httk.atomistic.entries.symmetry
        • httk.atomistic.entries.trajectories
      • httk.atomistic.integrations
        • httk.atomistic.integrations.ase
          • httk.atomistic.integrations.ase.models
          • httk.atomistic.integrations.ase.view
        • httk.atomistic.integrations.pymatgen
          • httk.atomistic.integrations.pymatgen.models
          • httk.atomistic.integrations.pymatgen.view
        • httk.atomistic.integrations.vasp
          • httk.atomistic.integrations.vasp.io
            • httk.atomistic.integrations.vasp.io.oszicar
            • httk.atomistic.integrations.vasp.io.outcar
            • httk.atomistic.integrations.vasp.io.outputs
            • httk.atomistic.integrations.vasp.io.poscar_reader
            • httk.atomistic.integrations.vasp.io.poscar_writer
            • httk.atomistic.integrations.vasp.io.potcar
            • httk.atomistic.integrations.vasp.io.volumetric
            • httk.atomistic.integrations.vasp.io.wavecar
            • httk.atomistic.integrations.vasp.io.xdatcar
          • httk.atomistic.integrations.vasp.structure
          • httk.atomistic.integrations.vasp.trajectory
      • httk.atomistic.io
        • httk.atomistic.io.cif
          • httk.atomistic.io.cif.cif_parser
          • httk.atomistic.io.cif.cif_reader
          • httk.atomistic.io.cif.cif_tags
          • httk.atomistic.io.cif.cif_writer
          • httk.atomistic.io.cif.mcif_parser
        • httk.atomistic.io.optimade_jsonl
      • httk.atomistic.mcif_structures
      • httk.atomistic.models
        • httk.atomistic.models.cell
          • httk.atomistic.models.cell.api
          • httk.atomistic.models.cell.backend
          • httk.atomistic.models.cell.cell
          • httk.atomistic.models.cell.like
          • httk.atomistic.models.cell.numeric
          • httk.atomistic.models.cell.numeric_view
          • httk.atomistic.models.cell.params
          • httk.atomistic.models.cell.params_view
          • httk.atomistic.models.cell.plain
          • httk.atomistic.models.cell.plain_view
          • httk.atomistic.models.cell.record
          • httk.atomistic.models.cell.view
          • httk.atomistic.models.cell.view_base
        • httk.atomistic.models.formula
          • httk.atomistic.models.formula.anonymous
          • httk.atomistic.models.formula.anonymous_string
          • httk.atomistic.models.formula.anonymous_view
          • httk.atomistic.models.formula.api
          • httk.atomistic.models.formula.backend
          • httk.atomistic.models.formula.composition
          • httk.atomistic.models.formula.composition_view
          • httk.atomistic.models.formula.diagnostics
          • httk.atomistic.models.formula.formula
          • httk.atomistic.models.formula.formula_string
          • httk.atomistic.models.formula.formula_view
          • httk.atomistic.models.formula.like
          • httk.atomistic.models.formula.notation
          • httk.atomistic.models.formula.plain
          • httk.atomistic.models.formula.prototype
          • httk.atomistic.models.formula.record
          • httk.atomistic.models.formula.structure
          • httk.atomistic.models.formula.view_base
        • httk.atomistic.models.moments
          • httk.atomistic.models.moments.api
          • httk.atomistic.models.moments.backend
          • httk.atomistic.models.moments.cartesian
          • httk.atomistic.models.moments.cartesian_view
          • httk.atomistic.models.moments.collinear
          • httk.atomistic.models.moments.crystalaxis
          • httk.atomistic.models.moments.crystalaxis_view
          • httk.atomistic.models.moments.like
          • httk.atomistic.models.moments.view_base
        • httk.atomistic.models.protostructure
          • httk.atomistic.models.protostructure.api
          • httk.atomistic.models.protostructure.backend
          • httk.atomistic.models.protostructure.like
          • httk.atomistic.models.protostructure.occupation
          • httk.atomistic.models.protostructure.protostructure
          • httk.atomistic.models.protostructure.recognized
          • httk.atomistic.models.protostructure.view
          • httk.atomistic.models.protostructure.view_base
        • httk.atomistic.models.prototype
          • httk.atomistic.models.prototype.anonymize
          • httk.atomistic.models.prototype.anonymized
          • httk.atomistic.models.prototype.anonymous
          • httk.atomistic.models.prototype.anonymous_view
          • httk.atomistic.models.prototype.api
          • httk.atomistic.models.prototype.backend
          • httk.atomistic.models.prototype.like
          • httk.atomistic.models.prototype.prototype
          • httk.atomistic.models.prototype.prototype_view
          • httk.atomistic.models.prototype.view_base
        • httk.atomistic.models.sites
          • httk.atomistic.models.sites.api
          • httk.atomistic.models.sites.backend
          • httk.atomistic.models.sites.like
          • httk.atomistic.models.sites.numeric
          • httk.atomistic.models.sites.numeric_view
          • httk.atomistic.models.sites.plain
          • httk.atomistic.models.sites.plain_view
          • httk.atomistic.models.sites.record
          • httk.atomistic.models.sites.sites
          • httk.atomistic.models.sites.view
          • httk.atomistic.models.sites.view_base
        • httk.atomistic.models.species
          • httk.atomistic.models.species.api
          • httk.atomistic.models.species.backend
          • httk.atomistic.models.species.like
          • httk.atomistic.models.species.plain
          • httk.atomistic.models.species.plain_view
          • httk.atomistic.models.species.record
          • httk.atomistic.models.species.species
          • httk.atomistic.models.species.view
          • httk.atomistic.models.species.view_base
        • httk.atomistic.models.structure
          • httk.atomistic.models.structure.api
          • httk.atomistic.models.structure.asu
          • httk.atomistic.models.structure.asu_view
          • httk.atomistic.models.structure.backend
          • httk.atomistic.models.structure.comparison
          • httk.atomistic.models.structure.datastream
          • httk.atomistic.models.structure.like
          • httk.atomistic.models.structure.modulated
          • httk.atomistic.models.structure.numeric
          • httk.atomistic.models.structure.numeric_view
          • httk.atomistic.models.structure.optimade
          • httk.atomistic.models.structure.plain
          • httk.atomistic.models.structure.plain_view
          • httk.atomistic.models.structure.record
          • httk.atomistic.models.structure.semantics
          • httk.atomistic.models.structure.symops
          • httk.atomistic.models.structure.unitcell
          • httk.atomistic.models.structure.unitcell_view
          • httk.atomistic.models.structure.view
        • httk.atomistic.models.trajectory
          • httk.atomistic.models.trajectory.api
          • httk.atomistic.models.trajectory.backend
          • httk.atomistic.models.trajectory.jsonl
          • httk.atomistic.models.trajectory.like
          • httk.atomistic.models.trajectory.plain
          • httk.atomistic.models.trajectory.record
          • httk.atomistic.models.trajectory.trajectory
          • httk.atomistic.models.trajectory.view
      • httk.atomistic.reduction
      • httk.atomistic.storage
        • httk.atomistic.storage.records
        • httk.atomistic.storage.stored_properties
      • httk.atomistic.supercell
      • httk.atomistic.symmetry
        • httk.atomistic.symmetry.affine_operation
        • httk.atomistic.symmetry.canonical
        • httk.atomistic.symmetry.lift
        • httk.atomistic.symmetry.paths
        • httk.atomistic.symmetry.primitive
        • httk.atomistic.symmetry.recognition
        • httk.atomistic.symmetry.setting_transform
        • httk.atomistic.symmetry.spacegroup
        • httk.atomistic.symmetry.standardization
        • httk.atomistic.symmetry.subgroups
        • httk.atomistic.symmetry.symop_key
        • httk.atomistic.symmetry.wyckoff
        • httk.atomistic.symmetry.xyz
      • httk.atomistic.wavefunction
  • Structures
  • Composition and formula families
  • Prototype families
  • Reading and writing CIF files
  • Reading VASP POSCAR / CONTCAR files
  • Reading VASP output files
  • Reading and writing VASP WAVECAR files
  • Plane-wave wavefunctions
  • Trajectory JSON Lines
  • Asymmetric units
  • Subgroups and pathfinding
  • Site moments
  • Integrations
  • Data precision
  • Periodicity
  • Lattice reduction (Niggli)
  • Primitive cells
  • Examples
    • Asymmetric units: reading a CIF, expanding it, and going back again
    • Building a UnitcellStructure 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 UnitcellStructure
    • Reading, inspecting and writing CIF files
    • Reading VASP POSCAR and CONTCAR files
    • Read a small synthetic VASP output directory.
    • Data precision: letting the file choose the tolerance
    • Serving structures as OPTIMADE, with derived fields and custom properties
  • Examples
  • Disorder, vacancies, and attached species

Details

  • Structures in detail
  • Asymmetric units in detail
  • Data precision in detail
  • Periodicity in detail
  • API Reference
    • httk.atomistic
      • httk.atomistic.cif_structures
      • httk.atomistic.cli
      • httk.atomistic.composition
      • httk.atomistic.data
      • httk.atomistic.elements
      • httk.atomistic.entries
        • httk.atomistic.entries.charge
        • httk.atomistic.entries.definitions
        • httk.atomistic.entries.moments
        • httk.atomistic.entries.precision
        • httk.atomistic.entries.prototypes
        • httk.atomistic.entries.structures
        • httk.atomistic.entries.symmetry
        • httk.atomistic.entries.trajectories
      • httk.atomistic.integrations
        • httk.atomistic.integrations.ase
          • httk.atomistic.integrations.ase.models
          • httk.atomistic.integrations.ase.view
        • httk.atomistic.integrations.pymatgen
          • httk.atomistic.integrations.pymatgen.models
          • httk.atomistic.integrations.pymatgen.view
        • httk.atomistic.integrations.vasp
          • httk.atomistic.integrations.vasp.io
            • httk.atomistic.integrations.vasp.io.oszicar
            • httk.atomistic.integrations.vasp.io.outcar
            • httk.atomistic.integrations.vasp.io.outputs
            • httk.atomistic.integrations.vasp.io.poscar_reader
            • httk.atomistic.integrations.vasp.io.poscar_writer
            • httk.atomistic.integrations.vasp.io.potcar
            • httk.atomistic.integrations.vasp.io.volumetric
            • httk.atomistic.integrations.vasp.io.wavecar
            • httk.atomistic.integrations.vasp.io.xdatcar
          • httk.atomistic.integrations.vasp.structure
          • httk.atomistic.integrations.vasp.trajectory
      • httk.atomistic.io
        • httk.atomistic.io.cif
          • httk.atomistic.io.cif.cif_parser
          • httk.atomistic.io.cif.cif_reader
          • httk.atomistic.io.cif.cif_tags
          • httk.atomistic.io.cif.cif_writer
          • httk.atomistic.io.cif.mcif_parser
        • httk.atomistic.io.optimade_jsonl
      • httk.atomistic.mcif_structures
      • httk.atomistic.models
        • httk.atomistic.models.cell
          • httk.atomistic.models.cell.api
          • httk.atomistic.models.cell.backend
          • httk.atomistic.models.cell.cell
          • httk.atomistic.models.cell.like
          • httk.atomistic.models.cell.numeric
          • httk.atomistic.models.cell.numeric_view
          • httk.atomistic.models.cell.params
          • httk.atomistic.models.cell.params_view
          • httk.atomistic.models.cell.plain
          • httk.atomistic.models.cell.plain_view
          • httk.atomistic.models.cell.record
          • httk.atomistic.models.cell.view
          • httk.atomistic.models.cell.view_base
        • httk.atomistic.models.formula
          • httk.atomistic.models.formula.anonymous
          • httk.atomistic.models.formula.anonymous_string
          • httk.atomistic.models.formula.anonymous_view
          • httk.atomistic.models.formula.api
          • httk.atomistic.models.formula.backend
          • httk.atomistic.models.formula.composition
          • httk.atomistic.models.formula.composition_view
          • httk.atomistic.models.formula.diagnostics
          • httk.atomistic.models.formula.formula
          • httk.atomistic.models.formula.formula_string
          • httk.atomistic.models.formula.formula_view
          • httk.atomistic.models.formula.like
          • httk.atomistic.models.formula.notation
          • httk.atomistic.models.formula.plain
          • httk.atomistic.models.formula.prototype
          • httk.atomistic.models.formula.record
          • httk.atomistic.models.formula.structure
          • httk.atomistic.models.formula.view_base
        • httk.atomistic.models.moments
          • httk.atomistic.models.moments.api
          • httk.atomistic.models.moments.backend
          • httk.atomistic.models.moments.cartesian
          • httk.atomistic.models.moments.cartesian_view
          • httk.atomistic.models.moments.collinear
          • httk.atomistic.models.moments.crystalaxis
          • httk.atomistic.models.moments.crystalaxis_view
          • httk.atomistic.models.moments.like
          • httk.atomistic.models.moments.view_base
        • httk.atomistic.models.protostructure
          • httk.atomistic.models.protostructure.api
          • httk.atomistic.models.protostructure.backend
          • httk.atomistic.models.protostructure.like
          • httk.atomistic.models.protostructure.occupation
          • httk.atomistic.models.protostructure.protostructure
          • httk.atomistic.models.protostructure.recognized
          • httk.atomistic.models.protostructure.view
          • httk.atomistic.models.protostructure.view_base
        • httk.atomistic.models.prototype
          • httk.atomistic.models.prototype.anonymize
          • httk.atomistic.models.prototype.anonymized
          • httk.atomistic.models.prototype.anonymous
          • httk.atomistic.models.prototype.anonymous_view
          • httk.atomistic.models.prototype.api
          • httk.atomistic.models.prototype.backend
          • httk.atomistic.models.prototype.like
          • httk.atomistic.models.prototype.prototype
          • httk.atomistic.models.prototype.prototype_view
          • httk.atomistic.models.prototype.view_base
        • httk.atomistic.models.sites
          • httk.atomistic.models.sites.api
          • httk.atomistic.models.sites.backend
          • httk.atomistic.models.sites.like
          • httk.atomistic.models.sites.numeric
          • httk.atomistic.models.sites.numeric_view
          • httk.atomistic.models.sites.plain
          • httk.atomistic.models.sites.plain_view
          • httk.atomistic.models.sites.record
          • httk.atomistic.models.sites.sites
          • httk.atomistic.models.sites.view
          • httk.atomistic.models.sites.view_base
        • httk.atomistic.models.species
          • httk.atomistic.models.species.api
          • httk.atomistic.models.species.backend
          • httk.atomistic.models.species.like
          • httk.atomistic.models.species.plain
          • httk.atomistic.models.species.plain_view
          • httk.atomistic.models.species.record
          • httk.atomistic.models.species.species
          • httk.atomistic.models.species.view
          • httk.atomistic.models.species.view_base
        • httk.atomistic.models.structure
          • httk.atomistic.models.structure.api
          • httk.atomistic.models.structure.asu
          • httk.atomistic.models.structure.asu_view
          • httk.atomistic.models.structure.backend
          • httk.atomistic.models.structure.comparison
          • httk.atomistic.models.structure.datastream
          • httk.atomistic.models.structure.like
          • httk.atomistic.models.structure.modulated
          • httk.atomistic.models.structure.numeric
          • httk.atomistic.models.structure.numeric_view
          • httk.atomistic.models.structure.optimade
          • httk.atomistic.models.structure.plain
          • httk.atomistic.models.structure.plain_view
          • httk.atomistic.models.structure.record
          • httk.atomistic.models.structure.semantics
          • httk.atomistic.models.structure.symops
          • httk.atomistic.models.structure.unitcell
          • httk.atomistic.models.structure.unitcell_view
          • httk.atomistic.models.structure.view
        • httk.atomistic.models.trajectory
          • httk.atomistic.models.trajectory.api
          • httk.atomistic.models.trajectory.backend
          • httk.atomistic.models.trajectory.jsonl
          • httk.atomistic.models.trajectory.like
          • httk.atomistic.models.trajectory.plain
          • httk.atomistic.models.trajectory.record
          • httk.atomistic.models.trajectory.trajectory
          • httk.atomistic.models.trajectory.view
      • httk.atomistic.reduction
      • httk.atomistic.storage
        • httk.atomistic.storage.records
        • httk.atomistic.storage.stored_properties
      • httk.atomistic.supercell
      • httk.atomistic.symmetry
        • httk.atomistic.symmetry.affine_operation
        • httk.atomistic.symmetry.canonical
        • httk.atomistic.symmetry.lift
        • httk.atomistic.symmetry.paths
        • httk.atomistic.symmetry.primitive
        • httk.atomistic.symmetry.recognition
        • httk.atomistic.symmetry.setting_transform
        • httk.atomistic.symmetry.spacegroup
        • httk.atomistic.symmetry.standardization
        • httk.atomistic.symmetry.subgroups
        • httk.atomistic.symmetry.symop_key
        • httk.atomistic.symmetry.wyckoff
        • httk.atomistic.symmetry.xyz
      • httk.atomistic.wavefunction
    • httk.registry.io.atomistic
    • httk.registry.cli.atomistic
    • httk.registry.entries.atomistic
    • httk.registry.schemas.atomistic
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httk.atomistic.models¶

Submodules¶

  • httk.atomistic.models.cell
  • httk.atomistic.models.formula
  • httk.atomistic.models.moments
  • httk.atomistic.models.protostructure
  • httk.atomistic.models.prototype
  • httk.atomistic.models.sites
  • httk.atomistic.models.species
  • httk.atomistic.models.structure
  • httk.atomistic.models.trajectory
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