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httk₂ 2.1.3 documentation
httk₂ 2.1.3 documentation
  • Module directory
  • Architecture
  • Structures and file formats
  • Storing, querying, and serving data
  • Serve data over OPTIMADE
  • Compute campaigns, small and large
  • Analysis
  • Writing a new httk module
  • The httk₂ tutorial
    • 1. Load and inspect a structure
    • 2. Build a structure in code
    • 3. Visualize a structure
    • 4. Build with ASE and convert to httk₂
    • 5. Build supercells
    • 6. Store data in SQLite
    • 7. Search the local database
    • 8. Prepare a VASP calculation
    • 9. Create a Ca–Ti–O batch
    • 10. Run the batch
    • 11. Collect the results
    • 12. Draw the Ca–Ti–O phase diagram
    • 13. Store custom data
    • 14. Publish a dataset or project
    • 15. Query an OPTIMADE server
  • A walkthrough of httk₂
    • Defining workflows for external codes
    • Ingesting source data
    • Generating a bulk set of runs
    • Running on a remote HPC system
    • Fetching results back
    • Storing data in a database
    • Analyzing the data
    • Publishing the data
    • Using published data from httk as a client
  • High-throughput on HPC systems
  • API Reference
    • httk.core
      • httk.core.atomic_write
      • httk.core.building
      • httk.core.citations
      • httk.core.cli
      • httk.core.converting
      • httk.core.crypto
      • httk.core.data_records
      • httk.core.dataset_loader
      • httk.core.datasets
      • httk.core.datastream
        • httk.core.datastream.bytestream_api
        • httk.core.datastream.bytestream_backend
        • httk.core.datastream.bytestream_bytes
        • httk.core.datastream.bytestream_bytes_view
        • httk.core.datastream.bytestream_common
        • httk.core.datastream.bytestream_file
        • httk.core.datastream.bytestream_file_view
        • httk.core.datastream.bytestream_filename
        • httk.core.datastream.bytestream_filename_view
        • httk.core.datastream.bytestream_like
        • httk.core.datastream.bytestream_request
        • httk.core.datastream.bytestream_request_view
        • httk.core.datastream.bytestream_url
        • httk.core.datastream.bytestream_url_view
        • httk.core.datastream.bytestream_view
        • httk.core.datastream.compression
        • httk.core.datastream.datastream_url
        • httk.core.datastream.network_policy
        • httk.core.datastream.textstream_api
        • httk.core.datastream.textstream_backend
        • httk.core.datastream.textstream_common
        • httk.core.datastream.textstream_file
        • httk.core.datastream.textstream_file_view
        • httk.core.datastream.textstream_filename
        • httk.core.datastream.textstream_filename_view
        • httk.core.datastream.textstream_like
        • httk.core.datastream.textstream_request
        • httk.core.datastream.textstream_request_view
        • httk.core.datastream.textstream_string
        • httk.core.datastream.textstream_string_view
        • httk.core.datastream.textstream_url
        • httk.core.datastream.textstream_url_view
        • httk.core.datastream.textstream_view
      • httk.core.digests
      • httk.core.docs
        • httk.core.docs.cli
        • httk.core.docs.config
        • httk.core.docs.ecosystem
        • httk.core.docs.gitsite
        • httk.core.docs.inventories
        • httk.core.docs.lockfile
        • httk.core.docs.manifests
        • httk.core.docs.redirect
        • httk.core.docs.release
        • httk.core.docs.semver
        • httk.core.docs.sitetree
        • httk.core.docs.sphinx_ext
      • httk.core.entry_ids
      • httk.core.entry_provider
      • httk.core.entry_records
      • httk.core.entry_types
      • httk.core.exactmath
      • httk.core.fetching
      • httk.core.files
      • httk.core.identity
      • httk.core.identity_cli
      • httk.core.loading
      • httk.core.memguard
      • httk.core.optimade
        • httk.core.optimade.entries
        • httk.core.optimade.filter
          • httk.core.optimade.filter.parser
        • httk.core.optimade.resources
        • httk.core.optimade.standard_names
      • httk.core.plugins
        • httk.core.plugins.cli
        • httk.core.plugins.install
        • httk.core.plugins.installed
        • httk.core.plugins.manifest
      • httk.core.precision
      • httk.core.project
        • httk.core.project.anchor
        • httk.core.project.cli
        • httk.core.project.export
        • httk.core.project.manifests
        • httk.core.project.members
        • httk.core.project.sealing
        • httk.core.project.templates
      • httk.core.property_definitions
      • httk.core.provenance
      • httk.core.records
      • httk.core.register
        • httk.core.register.cli
        • httk.core.register.entries
        • httk.core.register.io
        • httk.core.register.members
        • httk.core.register.schemas
      • httk.core.report
      • httk.core.saving
      • httk.core.schema_check
      • httk.core.services
      • httk.core.storage
        • httk.core.storage.identity
        • httk.core.storage.markers
        • httk.core.storage.rational_text
        • httk.core.storage.stored_properties
      • httk.core.system
      • httk.core.userdirs
      • httk.core.validation
        • httk.core.validation.iris
      • httk.core.vectors
        • httk.core.vectors.fracvector
        • httk.core.vectors.leaf_codecs
        • httk.core.vectors.mutablefracvector
        • httk.core.vectors.numeric
        • httk.core.vectors.scalar_like
        • httk.core.vectors.surdvector
        • httk.core.vectors.vector_api
        • httk.core.vectors.vector_backend
        • httk.core.vectors.vector_frac_view
        • httk.core.vectors.vector_like
        • httk.core.vectors.vector_native_backend
        • httk.core.vectors.vector_native_view
        • httk.core.vectors.vector_numpy_backend
        • httk.core.vectors.vector_numpy_view
        • httk.core.vectors.vector_surd_view
        • httk.core.vectors.vector_view
        • httk.core.vectors.vectormath
      • httk.core.views
        • httk.core.views.backend
        • httk.core.views.coercion
        • httk.core.views.unviewing
        • httk.core.views.unwrapping
        • httk.core.views.view
    • httk.serve
      • httk.serve.composition
      • httk.serve.dsp
        • httk.serve.dsp.api
        • httk.serve.dsp.callbacks
        • httk.serve.dsp.catalogue
        • httk.serve.dsp.config
        • httk.serve.dsp.models
        • httk.serve.dsp.provider
        • httk.serve.dsp.serializers
        • httk.serve.dsp.state
        • httk.serve.dsp.validation
      • httk.serve.http
        • httk.serve.http.accept
        • httk.serve.http.api
        • httk.serve.http.apptypes
        • httk.serve.http.fields
        • httk.serve.http.identifiers
        • httk.serve.http.openapi
          • httk.serve.http.openapi.app
          • httk.serve.http.openapi.binding
          • httk.serve.http.openapi.contract
          • httk.serve.http.openapi.resources
          • httk.serve.http.openapi.schemas
        • httk.serve.http.webhook
      • httk.serve.jsondata
      • httk.serve.optimade
        • httk.serve.optimade.api
        • httk.serve.optimade.backend
          • httk.serve.optimade.backend.adapter
          • httk.serve.optimade.backend.execution
          • httk.serve.optimade.backend.handlers
          • httk.serve.optimade.backend.memory_store
          • httk.serve.optimade.backend.partial
          • httk.serve.optimade.backend.protocols
          • httk.serve.optimade.backend.providers
          • httk.serve.optimade.backend.stores
          • httk.serve.optimade.backend.translation
        • httk.serve.optimade.endpoints
          • httk.serve.optimade.endpoints.entries
          • httk.serve.optimade.endpoints.error
          • httk.serve.optimade.endpoints.info
          • httk.serve.optimade.endpoints.meta
          • httk.serve.optimade.endpoints.partial_data
        • httk.serve.optimade.engine
          • httk.serve.optimade.engine.processing
          • httk.serve.optimade.engine.validate
        • httk.serve.optimade.filter
        • httk.serve.optimade.model
          • httk.serve.optimade.model.config
          • httk.serve.optimade.model.errors
          • httk.serve.optimade.model.request
          • httk.serve.optimade.model.results
          • httk.serve.optimade.model.versions
        • httk.serve.optimade.runtime
          • httk.serve.optimade.runtime.asgi
          • httk.serve.optimade.runtime.devserver
        • httk.serve.optimade.schema
          • httk.serve.optimade.schema.served
          • httk.serve.optimade.schema.trajectories
      • httk.serve.web
        • httk.serve.web.api
        • httk.serve.web.cli
        • httk.serve.web.compat
        • httk.serve.web.engine
          • httk.serve.web.engine.discovery
          • httk.serve.web.engine.site_engine
        • httk.serve.web.functions
          • httk.serve.web.functions.python_module
        • httk.serve.web.model
          • httk.serve.web.model.config
          • httk.serve.web.model.errors
          • httk.serve.web.model.page
          • httk.serve.web.model.request
        • httk.serve.web.providers
        • httk.serve.web.publishing
          • httk.serve.web.publishing.static
        • httk.serve.web.renderers
          • httk.serve.web.renderers.base
          • httk.serve.web.renderers.html
          • httk.serve.web.renderers.httkweb_compat
          • httk.serve.web.renderers.markdown
          • httk.serve.web.renderers.rst
        • httk.serve.web.resources
        • httk.serve.web.runtime
          • httk.serve.web.runtime.asgi
          • httk.serve.web.runtime.devserver
        • httk.serve.web.templating
          • httk.serve.web.templating.base
          • httk.serve.web.templating.httk_compat
          • httk.serve.web.templating.jinja2_engine
        • httk.serve.web.widgets
          • httk.serve.web.widgets.assets
          • httk.serve.web.widgets.core
          • httk.serve.web.widgets.extraction
          • httk.serve.web.widgets.loader
          • httk.serve.web.widgets.optimade_assets
          • httk.serve.web.widgets.optimade_fields
          • httk.serve.web.widgets.optimade_table
          • httk.serve.web.widgets.table
    • httk.store
      • httk.store.backend
        • httk.store.backend.clickhouse
          • httk.store.backend.clickhouse.engine
          • httk.store.backend.clickhouse.support
        • httk.store.backend.codecs
        • httk.store.backend.duckdb
          • httk.store.backend.duckdb.engine
          • httk.store.backend.duckdb.hooks
        • httk.store.backend.mongo
          • httk.store.backend.mongo.database
          • httk.store.backend.mongo.documents
          • httk.store.backend.mongo.entry_provider
          • httk.store.backend.mongo.evaluator
          • httk.store.backend.mongo.fsck
          • httk.store.backend.mongo.leases
          • httk.store.backend.mongo.mapping
          • httk.store.backend.mongo.optimade
          • httk.store.backend.mongo.results
          • httk.store.backend.mongo.searcher
          • httk.store.backend.mongo.store
          • httk.store.backend.mongo.stored_properties
        • httk.store.backend.postgresql
          • httk.store.backend.postgresql.compiler
          • httk.store.backend.postgresql.engine
          • httk.store.backend.postgresql.hooks
        • httk.store.backend.schema
        • httk.store.backend.sql
          • httk.store.backend.sql.bulk
          • httk.store.backend.sql.bulk_deferred
          • httk.store.backend.sql.bulk_parallel
          • httk.store.backend.sql.engine
          • httk.store.backend.sql.entry_provider
          • httk.store.backend.sql.fsck
          • httk.store.backend.sql.graph
          • httk.store.backend.sql.layout
          • httk.store.backend.sql.mapping
          • httk.store.backend.sql.optimade
          • httk.store.backend.sql.paging
          • httk.store.backend.sql.provenance_edges
          • httk.store.backend.sql.results
          • httk.store.backend.sql.rows
          • httk.store.backend.sql.searcher
          • httk.store.backend.sql.store
          • httk.store.backend.sql.stored_federation
          • httk.store.backend.sql.stored_properties
          • httk.store.backend.sql.stores
        • httk.store.backend.sqlite
          • httk.store.backend.sqlite.engine
          • httk.store.backend.sqlite.hooks
      • httk.store.entry_providers
      • httk.store.export
      • httk.store.federated_store
      • httk.store.id_ledger
      • httk.store.optimade
        • httk.store.optimade.client
        • httk.store.optimade.remote_query
      • httk.store.query
        • httk.store.query.optimade_filters
        • httk.store.query.paging_tokens
        • httk.store.query.portable
        • httk.store.query.protocols
        • httk.store.query.slicer
      • httk.store.served_specs
      • httk.store.storage_layout
      • httk.store.store_common
      • httk.store.store_timestamp
      • httk.store.validation
    • httk.analyse
      • httk.analyse.crysviz
      • httk.analyse.generic
        • httk.analyse.generic.lower_hull
      • httk.analyse.matsci
        • httk.analyse.matsci.phase_diagrams
    • httk.workflow
      • httk.workflow.adapter_protocol
      • httk.workflow.adapters
      • httk.workflow.collecting
      • httk.workflow.compat
        • httk.workflow.compat.v1
      • httk.workflow.configuration
      • httk.workflow.errors
      • httk.workflow.executors
      • httk.workflow.hookapi
      • httk.workflow.hygiene
      • httk.workflow.languages
        • httk.workflow.languages.cwl
        • httk.workflow.languages.httk_v1
        • httk.workflow.languages.jobflow
        • httk.workflow.languages.pwd
      • httk.workflow.manifests
      • httk.workflow.projects
      • httk.workflow.protocol
      • httk.workflow.provenance
      • httk.workflow.runtime
      • httk.workflow.runtime_utils
      • httk.workflow.scaffold
      • httk.workflow.sdk
      • httk.workflow.shell_bridge
      • httk.workflow.supervision
      • httk.workflow.transfers
      • httk.workflow.vasp
    • 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.cif.mcif_writer
        • httk.atomistic.io.optimade_jsonl
      • httk.atomistic.mcif_structures
      • httk.atomistic.models
        • httk.atomistic.models.bareprotostructure
          • httk.atomistic.models.bareprotostructure.api
          • httk.atomistic.models.bareprotostructure.backend
          • httk.atomistic.models.bareprotostructure.bareprotostructure
          • httk.atomistic.models.bareprotostructure.label
          • httk.atomistic.models.bareprotostructure.label_string
          • httk.atomistic.models.bareprotostructure.like
          • httk.atomistic.models.bareprotostructure.projected
          • httk.atomistic.models.bareprotostructure.recognized
          • httk.atomistic.models.bareprotostructure.view
          • httk.atomistic.models.bareprotostructure.view_base
        • httk.atomistic.models.bareprototype
          • httk.atomistic.models.bareprototype.api
          • httk.atomistic.models.bareprototype.backend
          • httk.atomistic.models.bareprototype.bareprototype
          • httk.atomistic.models.bareprototype.derived
          • httk.atomistic.models.bareprototype.label
          • httk.atomistic.models.bareprototype.label_string
          • httk.atomistic.models.bareprototype.like
          • httk.atomistic.models.bareprototype.projected
          • httk.atomistic.models.bareprototype.recognized
          • httk.atomistic.models.bareprototype.view
          • httk.atomistic.models.bareprototype.view_base
        • 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.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.formulatype
          • httk.atomistic.models.formula.formulatype_string
          • httk.atomistic.models.formula.formulatype_view
          • httk.atomistic.models.formula.like
          • httk.atomistic.models.formula.notation
          • httk.atomistic.models.formula.plain
          • httk.atomistic.models.formula.record
          • httk.atomistic.models.formula.structure
          • httk.atomistic.models.formula.view_base
          • httk.atomistic.models.formula.wyckoff
        • 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.label
          • httk.atomistic.models.protostructure.like
          • httk.atomistic.models.protostructure.occupation
          • httk.atomistic.models.protostructure.protostructure
          • httk.atomistic.models.protostructure.view
          • httk.atomistic.models.protostructure.view_base
        • httk.atomistic.models.prototype
          • httk.atomistic.models.prototype.api
          • httk.atomistic.models.prototype.backend
          • httk.atomistic.models.prototype.derived
          • httk.atomistic.models.prototype.label
          • httk.atomistic.models.prototype.like
          • httk.atomistic.models.prototype.notation
          • httk.atomistic.models.prototype.occupation
          • httk.atomistic.models.prototype.prototype
          • httk.atomistic.models.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.structuretype
          • httk.atomistic.models.structuretype.anonymize
          • httk.atomistic.models.structuretype.anonymized
          • httk.atomistic.models.structuretype.api
          • httk.atomistic.models.structuretype.backend
          • httk.atomistic.models.structuretype.fundamental
          • httk.atomistic.models.structuretype.fundamental_view
          • httk.atomistic.models.structuretype.like
          • httk.atomistic.models.structuretype.structuretype
          • httk.atomistic.models.structuretype.view
          • httk.atomistic.models.structuretype.view_base
        • 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
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      • httk.atomistic.supercell
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        • httk.atomistic.symmetry.canonical
        • httk.atomistic.symmetry.comparison_cache
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        • httk.atomistic.symmetry.lift
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        • 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
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        • httk.atomistic.symmetry.symop_key
        • httk.atomistic.symmetry.wyckoff
        • httk.atomistic.symmetry.xyz
      • httk.atomistic.wavefunction
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    • httk.registry.io.atomistic
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    • httk.registry.cli.workflow
    • httk.registry.entries.store
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    • httk.registry.cli.atomistic
    • httk.registry.entries.atomistic
    • httk.registry.schemas.atomistic
  • httk₂ notebook examples
    • httk-core: a short tour
    • Structures: httk-core and httk-atomistic together
    • A small compute campaign
    • From structures to a phase diagram
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httk.atomistic.models.structuretype.like¶

The accepted-input union for structuretypes.

Attributes¶

StructuretypeLike

Module Contents¶

type httk.atomistic.models.structuretype.like.StructuretypeLike = httk.atomistic.models.structuretype.backend.StructuretypeBackend | httk.atomistic.models.structuretype.view_base.StructuretypeViewBase | httk.atomistic.models.structuretype.structuretype.Structuretype | httk.atomistic.models.structuretype.fundamental.FundamentalDomainTemplate¶
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  • httk.atomistic.models.structuretype.like
    • Attributes
    • Module Contents
      • StructuretypeLike