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Development documentation (dev:main) — content may differ from any release.
httk₂ dev:main documentation
httk₂ dev:main documentation
  • Module directory
  • Architecture
  • Writing a new httk module
  • The httk₂ tutorial, based on the original httk v1 presentation
    • 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. Generate a batch of jobs
    • 10. Send and run a batch remotely
    • 11. Read results into the database
    • 12. Draw a phase diagram
    • 13. Store custom data
    • 14. Publish a project
    • 15. Operate on Open Materials Database data
  • Reference
    • httk.core
      • httk.core.cli
      • httk.core.cli_context
      • httk.core.dataloader
      • 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.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.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.ed25519
      • httk.core.entry_provider
      • httk.core.entry_types
      • httk.core.exactmath
      • httk.core.loading
      • httk.core.optimade_filter
        • httk.core.optimade_filter.parser
      • httk.core.precision
      • httk.core.project
        • httk.core.project.anchor
        • httk.core.project.cli
      • httk.core.property_definitions
      • httk.core.register
      • httk.core.storage_markers
      • 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
        • httk.core.vectors.vector_frac_view
        • httk.core.vectors.vector_like
        • httk.core.vectors.vector_native
        • httk.core.vectors.vector_native_view
        • httk.core.vectors.vector_numpy
        • httk.core.vectors.vector_numpy_view
        • httk.core.vectors.vector_surd
        • 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.unwrapping
        • httk.core.views.view
    • 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
  • httk₂ notebook examples
    • httk-core: a short tour
    • Structures: httk-core and httk-atomistic together
  • API Reference
    • httk.io
      • httk.io.cif
        • httk.io.cif.cif_parser
        • httk.io.cif.cif_reader
        • httk.io.cif.cif_writer
        • httk.io.cif.mcif_parser
        • httk.io.cif.symops_utils
      • httk.io.vasp
        • httk.io.vasp.poscar_reader
    • httk.web
      • httk.web.api
      • httk.web.compat
      • httk.web.engine
        • httk.web.engine.discovery
        • httk.web.engine.site_engine
      • httk.web.functions
        • httk.web.functions.python_module
      • httk.web.model
        • httk.web.model.config
        • httk.web.model.errors
        • httk.web.model.page
        • httk.web.model.request
      • httk.web.publishing
        • httk.web.publishing.static
      • httk.web.renderers
        • httk.web.renderers.base
        • httk.web.renderers.html
        • httk.web.renderers.httkweb_compat
        • httk.web.renderers.markdown
        • httk.web.renderers.rst
      • httk.web.runtime
        • httk.web.runtime.asgi
        • httk.web.runtime.devserver
      • httk.web.templating
        • httk.web.templating.base
        • httk.web.templating.httk_compat
        • httk.web.templating.jinja2_engine
    • httk.core
      • httk.core.cli
      • httk.core.cli_context
      • httk.core.dataloader
      • 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.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.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.ed25519
      • httk.core.entry_provider
      • httk.core.entry_types
      • httk.core.exactmath
      • httk.core.loading
      • httk.core.optimade_filter
        • httk.core.optimade_filter.parser
      • httk.core.precision
      • httk.core.project
        • httk.core.project.anchor
        • httk.core.project.cli
      • httk.core.property_definitions
      • httk.core.register
      • httk.core.storage_markers
      • 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
        • httk.core.vectors.vector_frac_view
        • httk.core.vectors.vector_like
        • httk.core.vectors.vector_native
        • httk.core.vectors.vector_native_view
        • httk.core.vectors.vector_numpy
        • httk.core.vectors.vector_numpy_view
        • httk.core.vectors.vector_surd
        • 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.unwrapping
        • httk.core.views.view
    • httk.data
      • httk.data.db
        • httk.data.db.codecs
        • httk.data.db.engine
        • httk.data.db.entry_provider
        • httk.data.db.identity
        • httk.data.db.mapping
        • httk.data.db.optimade
        • httk.data.db.schema
        • httk.data.db.searcher
        • httk.data.db.store
      • httk.data.entry_providers
      • httk.data.optimade_query
      • httk.data.query
      • httk.data.validation
    • httk.workflow
      • httk.workflow.adapter_protocol
      • httk.workflow.adapters
      • httk.workflow.backends
      • httk.workflow.compat
        • httk.workflow.compat.cwl
        • httk.workflow.compat.pwd
        • httk.workflow.compat.v1
      • httk.workflow.configuration
      • httk.workflow.errors
      • httk.workflow.harvesting
      • httk.workflow.hygiene
      • httk.workflow.manifests
      • httk.workflow.projects
      • httk.workflow.protocol
      • 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.optimade
      • httk.optimade.api
      • httk.optimade.backend
        • httk.optimade.backend.adapter
        • httk.optimade.backend.execution
        • httk.optimade.backend.handlers
        • httk.optimade.backend.memory_store
        • httk.optimade.backend.partial
        • httk.optimade.backend.protocols
        • httk.optimade.backend.providers
        • httk.optimade.backend.translation
      • httk.optimade.endpoints
        • httk.optimade.endpoints.entries
        • httk.optimade.endpoints.error
        • httk.optimade.endpoints.info
        • httk.optimade.endpoints.meta
        • httk.optimade.endpoints.partial_data
      • httk.optimade.engine
        • httk.optimade.engine.processing
        • httk.optimade.engine.validate
      • httk.optimade.filter
      • httk.optimade.model
        • httk.optimade.model.config
        • httk.optimade.model.errors
        • httk.optimade.model.request
        • httk.optimade.model.results
        • httk.optimade.model.versions
      • httk.optimade.runtime
        • httk.optimade.runtime.asgi
        • httk.optimade.runtime.devserver
      • httk.optimade.schema
        • httk.optimade.schema.served
        • httk.optimade.schema.trajectories
    • 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.io
    • httk.handlers.core
    • httk.handlers.data
    • httk.handlers.workflow
    • httk.handlers.atomistic
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httk₂ notebook examples¶

These notebooks are executed as part of the (strict) documentation build, so their outputs always reflect the current httk-core and httk-atomistic APIs.

Notebooks

  • httk-core: a short tour
  • Structures: httk-core and httk-atomistic together
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httk-core: a short tour
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