API reference¶

Schema¶

`qmatbridge.schema` ¶

QMatBridge canonical schema — v0.1.

Neutral intermediate representation (NIR) connecting classical materials databases to first-quantized Hamiltonians for quantum simulation research.

All dataclasses are intentionally dependency-free. Adapters and exporters import from this module::

from qmatbridge.schema import QMatEntry, MaterialReference, ...

Class hierarchy (leaf → root):

ExternalIdentifier
SourceProvenance        ← ExternalIdentifier
LatticeMetadata
StructureMetadata       ← LatticeMetadata
BasisMetadata
TermMetadata
OracleMetadata          ← TermMetadata
ExportMetadata
MaterialReference       ← SourceProvenance, StructureMetadata
HamiltonianMetadata     ← BasisMetadata, TermMetadata, OracleMetadata
QMatEntry               ← MaterialReference, HamiltonianMetadata, ExportMetadata

`ExternalIdentifier` `dataclass` ¶

A single identifier in one external system.

Used to record the upstream database record this entry was derived from, as well as any cross-references (e.g. ICSD entry, journal DOI).

Attributes:

Name	Type	Description
`source`	`str`	Canonical short name for the database or registry. Examples: `"materials_project"`, `"aflow"`, `"icsd"`, `"cod"`, `"doi"`.
`identifier`	`str`	The database-native ID string. Examples: `"mp-149"`, `"10.1103/PhysRevLett.77.3865"`.
`url`	`str \| None`	Optional direct URL to the record.
`metadata`	`dict[str, Any]`	Adapter-specific extra fields.

`SourceProvenance` `dataclass` ¶

Full provenance record for one QMatEntry.

Captures which database the material came from, what DFT settings were used, and when the data was retrieved. The primary identifier is the canonical source used for the canonical hash; additional_ids record any known cross-references.

Attributes:

Name	Type	Description
`primary`	`ExternalIdentifier`	Canonical upstream identifier (required).
`additional_ids`	`list[ExternalIdentifier]`	Other known identifiers for the same material.
`functional`	`str \| None`	DFT exchange-correlation functional. Examples: `"PBE"`, `"PBE+U"`, `"HSE06"`.
`pseudopotential`	`str \| None`	Pseudopotential family. Examples: `"PAW_PBE"`, `"ONCV_PBE"`, `"SG15"`.
`code`	`str \| None`	Electronic-structure code used. Examples: `"VASP"`, `"QE"`, `"ABINIT"`.
`code_version`	`str \| None`	Version string of the DFT code.
`retrieved_at`	`str \| None`	ISO 8601 datetime when the record was fetched.
`metadata`	`dict[str, Any]`	Adapter-specific extra fields.

`LatticeMetadata` `dataclass` ¶

Bravais lattice and crystallographic parameters.

Lattice parameters follow crystallographic convention: lengths in Ångström, angles in degrees.

Attributes:

Name	Type	Description
`a,`	`(b, c)`	Lattice parameter lengths in Å.
`alpha,`	`(beta, gamma)`	Inter-axial angles in degrees.
`spacegroup_number`	`int \| None`	International spacegroup number (1–230).
`spacegroup_symbol`	`str \| None`	Hermann-Mauguin symbol, e.g. `"Fd-3m"`.
`crystal_system`	`str \| None`	One of `"triclinic"`, `"monoclinic"`, `"orthorhombic"`, `"tetragonal"`, `"trigonal"`, `"hexagonal"`, `"cubic"`.
`volume_ang3`	`float \| None`	Unit cell volume in Å³.
`metadata`	`dict[str, Any]`	Extra crystallographic fields.

`StructureMetadata` `dataclass` ¶

Chemical and geometric identity of the crystal structure.

Attributes:

Name	Type	Description
`formula_reduced`	`str`	Reduced formula, e.g. `"Si"`, `"GaAs"`.
`formula_unit_cell`	`str`	Unit-cell formula, e.g. `"Si2"`.
`num_sites`	`int`	Number of atomic sites in the simulation cell.
`species`	`list[str]`	Ordered list of element symbols per site, e.g. `["Si", "Si"]`.
`lattice`	`LatticeMetadata`	Bravais lattice and crystallographic parameters.
`is_periodic`	`bool`	Whether the structure is treated as periodic. `False` for molecules or clusters.
`metadata`	`dict[str, Any]`	Extra structure-level fields.

`BasisMetadata` `dataclass` ¶

Basis-set specification for the Hamiltonian.

Plane-wave fields are populated for type="plane_wave"; Gaussian/LCAO fields for type in {"gaussian", "lcao"}. Unused fields are left as None.

Attributes:

Name	Type	Description
`type`	`str`	Basis type identifier. Recognised values: `"plane_wave"`, `"gaussian"`, `"lcao"`, `"real_space"`.
`cutoff_energy_ev`	`float \| None`	Plane-wave kinetic-energy cutoff in eV.
`num_plane_waves`	`int \| None`	Number of plane waves at the cutoff (\|G\|² ≤ Ecut).
`grid_dimensions`	`tuple[int, int, int] \| None`	Real-space grid dimensions (Nx, Ny, Nz).
`basis_set_name`	`str \| None`	Gaussian or LCAO basis set name, e.g. `"cc-pVTZ"`, `"STO-3G"`.
`num_basis_functions`	`int \| None`	Total number of basis functions.
`metadata`	`dict[str, Any]`	Extra basis-specific fields.

`TermMetadata` `dataclass` ¶

Metadata for one physical or decomposition term in the Hamiltonian.

A term may be a physical contribution (kinetic, electron-electron Coulomb, electron-nuclear Coulomb, exchange-correlation) or a block in an LCU / qubitization decomposition.

Attributes:

Name	Type	Description
`name`	`str`	Short identifier. Physical examples: `"kinetic"`, `"electron_electron"`, `"electron_nuclear"`, `"xc"`. Decomposition examples: `"lcu_block_0"`.
`lambda_one_norm`	`float \| None`	L1 norm (LCU coefficient sum) for this term, in Hartree.
`lambda_spectral`	`float \| None`	Spectral norm of this term, in Hartree.
`num_lcu_terms`	`int \| None`	Number of LCU sub-terms in this block.
`truncation_threshold`	`float \| None`	Coefficient magnitude below which terms are dropped, in Hartree.
`coefficient_labels`	`list[str]`	Ordered labels for individual LCU coefficients within this term, e.g. `["T_G0", "T_G1"]`. Empty when coefficient-level detail is not stored.
`implementation_notes`	`str \| None`	Free-text notes about how this term is implemented or accessed — e.g. which FFT/QROM circuit is used, or whether it exploits symmetry.
`metadata`	`dict[str, Any]`	Extra per-term fields.

`OracleMetadata` `dataclass` ¶

Oracle and decomposition parameters for fault-tolerant Hamiltonian simulation.

Captures the quantities needed for T-gate and qubit resource estimates: the LCU 1-norm λ, the number of terms, and per-term breakdowns for the dominant physical contributions.

Attributes:

Name	Type	Description
`method`	`str`	Decomposition / simulation strategy. Examples: `"lcu"`, `"qubitization"`, `"sparse"`, `"tensor_hypercontraction"`.
`lambda_total`	`float \| None`	Total LCU 1-norm λ (sum over all terms), in Ha.
`num_lcu_terms`	`int \| None`	Total number of terms in the LCU decomposition.
`eta`	`float \| None`	Target energy accuracy ε in Hartree (used to set rotation precision and truncation thresholds).
`delta_e`	`float \| None`	Target energy precision for the full simulation, in Hartree.
`num_bits_state`	`int \| None`	Number of qubits for the electronic state register.
`num_bits_rot`	`int \| None`	Number of bits for rotation synthesis (b_r).
`terms`	`list[TermMetadata]`	Per-physical-term LCU breakdown; see :class:`TermMetadata`.
`oracle_type`	`str \| None`	Circuit-level oracle pattern being targeted. Examples: `"SELECT"`, `"PREPARE"`, `"SELECT_PREPARE"`, `"QROM"`, `"sparse_access"`. Canonical values are listed in `_ORACLE_TYPES`.
`index_encoding`	`str \| None`	How term indices are encoded in qubits. Examples: `"binary"`, `"unary"`, `"one_hot"`. Canonical values are listed in `_INDEX_ENCODINGS`. `None` when not yet determined.
`coefficient_sampling`	`str \| None`	Notes on how the PREPARE oracle loads LCU coefficients — e.g. `"alias_sampling"`, `"QROM_direct"`, `"uniform_superposition"`.
`complexity`	`dict[str, Any]`	Annotated complexity quantities for this oracle. Keys are descriptive strings; values are numeric counts or symbolic expressions. Examples:: `{ "T_count_formula": "O(lambda/delta_e)", "toffoli_count": 123456, "ancilla_qubits": 42, }`
`metadata`	`dict[str, Any]`	Extra oracle-level fields.

`ExportMetadata` `dataclass` ¶

Record of one downstream export generated from a QMatEntry.

Populated by exporter modules when they produce an artifact for a downstream quantum framework.

Attributes:

Name	Type	Description
`framework`	`str`	Target framework name. Examples: `"openfermion"`, `"pennylane"`, `"qualtran"`, `"pyliqtr"`, `"qiskit"`.
`format`	`str`	Output format / object type. Examples: `"InteractionOperator"`, `"sparse_matrix"`, `"lcu_coefficients"`, `"FermionOperator"`.
`target_name`	`str \| None`	Human-readable label for this export target, used when multiple exports target the same framework with different formats or options. Example: `"openfermion_sparse_8e"`.
`status`	`str`	Lifecycle status of the export. One of `"pending"`, `"complete"`, `"failed"`. Default: `"pending"`.
`version`	`str \| None`	Version of the target framework used.
`exported_at`	`str \| None`	ISO 8601 datetime of the export.
`artifact_path`	`str \| None`	Filesystem or object-store path to the artifact.
`metadata`	`dict[str, Any]`	Extra export-level fields.

`MaterialReference` `dataclass` ¶

Provenance and structural identity of a material.

Combines the upstream-database provenance with the crystal-structure description so that any downstream component can reconstruct where the material came from and what it looks like geometrically.

Attributes:

Name	Type	Description
`provenance`	`SourceProvenance`	Upstream-database provenance (source, functional, code).
`structure`	`StructureMetadata`	Crystal-structure description (formula, lattice, sites).

`HamiltonianMetadata` `dataclass` ¶

Full specification of the Hamiltonian derived from a DFT calculation.

Ties together the basis-set choice, the physical-term breakdown, and the oracle-level decomposition parameters needed for fault-tolerant resource estimation.

Attributes:

Name	Type	Description
`num_electrons`	`int`	Number of electrons in the simulation cell (η).
`spin_polarized`	`bool`	Whether spin-up and spin-down are treated separately.
`basis`	`BasisMetadata`	Basis-set specification; see :class:`BasisMetadata`.
`num_bands`	`int \| None`	Number of bands / orbitals included in the truncated Hamiltonian. `None` means all bands up to the cutoff are included.
`terms`	`list[TermMetadata]`	Physical-term breakdown; see :class:`TermMetadata`.
`oracle`	`OracleMetadata \| None`	Oracle / decomposition metadata for fault-tolerant algorithms; see :class:`OracleMetadata`. `None` until an oracle decomposition is computed.
`metadata`	`dict[str, Any]`	Extra Hamiltonian-level fields.

`QMatEntry` `dataclass` ¶

Top-level neutral intermediate representation.

The canonical record that adapters produce and exporters consume. Every entry is serializable to a plain dictionary and carries a deterministic canonical hash over its physically meaningful fields.

Attributes:

Name	Type	Description
`reference`	`MaterialReference`	Material provenance and structure.
`hamiltonian`	`HamiltonianMetadata`	Hamiltonian parameters (basis, terms, oracle).
`exports`	`list[ExportMetadata]`	Downstream export records attached to this entry.
`tags`	`list[str]`	Free-form labels for filtering and grouping.
`schema_version`	`str`	Version of the QMatBridge schema this entry conforms to.

`to_dict()` ¶

Serialize the full entry to a JSON-serializable plain dictionary.

`canonical_hash()` ¶

SHA-256 digest over the physically meaningful fields of this entry.

The hash is stable across metadata / extra dict changes, tag edits, and export record additions. It changes when any field that alters the physics of the Hamiltonian is modified.

Fields included: upstream source + identifier, reduced formula, spacegroup, electron count, spin polarization, basis type, cutoff energy, number of bands, and oracle eta.

I/O¶

`qmatbridge.io` ¶

QMatBridge I/O helpers — standard-library-only serialization utilities.

Public API¶

to_dict(obj) Recursively convert any dataclass, list, dict, tuple, or primitive into a plain Python dictionary tree suitable for JSON serialization.

write_entry_json(entry, path, indent=2) Serialize a QMatEntry (or any dataclass) to a JSON file.

Only the Python standard library is used. No optional extras required.

`to_dict(obj)` ¶

Recursively convert a dataclass (or nested structure) to a plain dict.

Conversion rules:

dataclass instance → dict keyed by field name (recursive)
list → list (each element converted recursively)
tuple → list (JSON has no tuple type)
dict → dict (values converted recursively)
everything else → returned as-is (str, int, float, bool, None)

Parameters:

Name	Type	Description	Default
`obj`	`Any`	Any dataclass instance, collection, or primitive value.	required

Returns:

Type	Description
`Any`	A plain, JSON-serializable Python object.

Example::

from qmatbridge.io import to_dict
from qmatbridge.schema import LatticeMetadata

lat = LatticeMetadata(a=3.867, b=3.867, c=3.867,
                      alpha=60.0, beta=60.0, gamma=60.0)
d = to_dict(lat)
assert d["a"] == 3.867

`write_entry_json(entry, path, indent=2)` ¶

Serialize a QMatEntry (or any dataclass) to a JSON file.

Parent directories are created automatically if they do not exist. The output file is UTF-8 encoded and ends with a trailing newline.

Parameters:

Name	Type	Description	Default
`entry`	`Any`	Any dataclass instance (typically a `QMatEntry`).	required
`path`	`str \| Path`	Destination file path. Accepts `str` or `pathlib.Path`.	required
`indent`	`int`	JSON indentation width in spaces. Default: 2.	`2`

Returns:

Type	Description
`Path`	The resolved absolute `Path` of the written file.

Raises:

Type	Description
`TypeError`	If `entry` is not a dataclass instance.

Example::

from qmatbridge.io import write_entry_json
path = write_entry_json(entry, "output/silicon.json")
print(f"Wrote {path.stat().st_size} bytes to {path}")

Plane-wave basis¶

`qmatbridge.basis` ¶

Plane-wave basis utilities.

Helpers for relating a kinetic-energy cutoff to the number of plane waves in a periodic cell. Pure Python, no required dependencies.

Conventions¶

A plane wave exp(i G·r) is included when its kinetic energy satisfies (ħ²/2mₑ)|G|² ≤ Ecut, with ħ²/2mₑ = 3.80998 eV·Å². Counts are per k-point (Γ-point enumeration for :func:num_plane_waves_exact) and spin-independent.

`cell_volume(lattice)` ¶

Unit-cell volume in Å³ from lattice lengths and angles.

`cutoff_wavevector(ecut_ev)` ¶

Cutoff radius k_c = sqrt(Ecut / (ħ²/2m)) in Å⁻¹.

`num_plane_waves_estimate(volume_a3, ecut_ev)` ¶

Continuum estimate N ≈ V k_c³ / (6π²) (real-valued).

Accurate to a few percent for cells large compared with 1/k_c; use :func:num_plane_waves_exact for small cells.

`num_plane_waves_exact(lattice, ecut_ev)` ¶

Count reciprocal-lattice vectors G with (ħ²/2m)|G|² ≤ Ecut.

Enumerates the reciprocal lattice (including the G = 0 term), so the result is the Γ-point basis size.

`num_plane_waves_from_ecut(lattice, ecut_ev, *, method='exact')` ¶

Number of plane waves for a cell and cutoff.

Parameters:

Name	Type	Description	Default
`lattice`	`LatticeMetadata`	Cell geometry; lengths in Å, angles in degrees.	required
`ecut_ev`	`float`	Kinetic-energy cutoff in eV.	required
`method`	`str`	`"exact"` (reciprocal-lattice enumeration, default) or `"estimate"` (continuum formula, rounded to nearest int).	`'exact'`

Materials Project adapter¶

`qmatbridge.adapters.materials_project` ¶

Materials Project adapter for QMatBridge.

Bridges the Materials Project database (https://materialsproject.org) to QMatBridge's neutral intermediate representation.

Layers¶

Pure converters — :func:structure_from_mp_doc and :func:hamiltonian_from_mp_task_doc turn plain-dict MP documents into schema objects. No network, no third-party imports; fully unit-testable.
Live fetchers — :func:fetch_structure_metadata_from_mp, :func:fetch_hamiltonian_metadata_from_mp and :func:fetch_entry_from_mp query the API through mp-api (imported lazily) and feed the converters.
Offline builder — :func:build_material_reference_from_mp builds a MaterialReference from known values without any API call.

Status¶

The converters are covered by unit tests against representative documents. The live fetchers have not yet been validated against the production API in CI; run pytest -m integration with MP_API_KEY set to do so.

Dependencies¶

Layers 1 and 3 need nothing. Layer 2 needs the optional extra::

pip install qmatbridge[mp]

`MPAdapterConfig` `dataclass` ¶

Configuration for the Materials Project adapter.

Attributes:

Name	Type	Description
`api_key`	`str \| None`	MP API key. If `None`, the adapter will look for the `MP_API_KEY` environment variable when making live requests.
`endpoint`	`str`	Base URL for the MP REST API.
`timeout_s`	`float`	HTTP request timeout in seconds.
`max_sites`	`int \| None`	If set, skip structures with more than this many sites. Useful for keeping resource estimates tractable.
`run_types`	`tuple[str, ...]`	Which calculations to use, in order of preference, matched against the run type of each static task (case-insensitive; `"GGA"`, `"GGA+U"`, `"r2SCAN"`, `"HSE06"` ...). Materials Project stores several static calculations per material, so the choice must be explicit. Default: the standard PBE workflow.
`fields`	`list[str]`	Explicit list of MP document fields to request. Empty list means "use adapter defaults."
`metadata`	`dict[str, Any]`	Arbitrary extra config passed through to adapters.

`build_material_reference_from_mp(material_id, formula=None, *, formula_unit_cell=None, num_sites=0, species=None, spacegroup_number=None, spacegroup_symbol=None, crystal_system=None, functional='PBE', pseudopotential='PAW_PBE', code='VASP', code_version=None, retrieved_at=None, config=None)` ¶

Build a MaterialReference from a known Materials Project ID.

This function requires no network call. It constructs a fully valid MaterialReference from the arguments provided, filling lattice parameters with _LATTICE_UNKNOWN (0.0) for fields that can only be populated by a live fetch_structure_metadata_from_mp call.

The returned object's provenance is fully populated and its canonical hash is stable as long as material_id, formula, and functional are unchanged.

Parameters:

Name	Type	Description	Default
`material_id`	`str`	MP identifier, e.g. `"mp-149"`.	required
`formula`	`str \| None`	Reduced chemical formula, e.g. `"Si"`. Defaults to `material_id` if not given.	`None`
`formula_unit_cell`	`str \| None`	Unit-cell formula, e.g. `"Si2"`. Defaults to `formula` if not given.	`None`
`num_sites`	`int`	Number of sites in the unit cell. Use `0` when unknown.	`0`
`species`	`list[str] \| None`	Ordered list of element symbols per site.	`None`
`spacegroup_number`	`int \| None`	International spacegroup number (1–230).	`None`
`spacegroup_symbol`	`str \| None`	Hermann-Mauguin symbol, e.g. `"Fd-3m"`.	`None`
`crystal_system`	`str \| None`	Crystal system string, e.g. `"cubic"`.	`None`
`functional`	`str`	DFT XC functional. Default: `"PBE"`.	`'PBE'`
`pseudopotential`	`str`	Pseudopotential family. Default: `"PAW_PBE"`.	`'PAW_PBE'`
`code`	`str`	Electronic-structure code. Default: `"VASP"`.	`'VASP'`
`code_version`	`str \| None`	Code version string.	`None`
`retrieved_at`	`str \| None`	ISO 8601 datetime string.	`None`
`config`	`MPAdapterConfig \| None`	Adapter configuration. Uses defaults if `None`.	`None`

Returns:

Type	Description
`MaterialReference`	A `MaterialReference` whose `structure.lattice` contains
`MaterialReference`	placeholder values (`0.0`) for the geometric parameters.
`MaterialReference`	Replace it with the result of `fetch_structure_metadata_from_mp`
`MaterialReference`	once available.

Example::

from qmatbridge.adapters.materials_project import (
    build_material_reference_from_mp,
)

ref = build_material_reference_from_mp(
    "mp-149",
    formula="Si",
    spacegroup_number=227,
    spacegroup_symbol="Fd-3m",
    crystal_system="cubic",
)
print(ref.provenance.primary.identifier)   # "mp-149"
print(ref.structure.lattice.spacegroup_number)  # 227

`structure_from_mp_doc(doc)` ¶

Convert an MP summary document (as a dict) to StructureMetadata.

Expects structure in pymatgen Structure.as_dict() form (lattice with a, b, c, alpha, beta, gamma; sites each with a species list) and, optionally, symmetry with number, symbol and crystal_system. Disordered sites are rejected.

Raises:

Type	Description
`ValueError`	If required keys are missing or a site is disordered.

`hamiltonian_from_mp_task_doc(task, structure)` ¶

Convert an MP VASP task document (as a dict) to HamiltonianMetadata.

Reads input.incar.ENCUT (eV), input.incar.ISPIN and input.parameters.NELECT. The plane-wave count is computed from the cutoff and structure.lattice via :func:qmatbridge.basis.num_plane_waves_from_ecut.

Raises:

Type	Description
`ValueError`	If `ENCUT` or `NELECT` is absent.

`functional_from_mp_task_doc(task)` ¶

Name the XC functional of an MP task document (e.g. "PBE+U").

Uses run_type when present ("GGA" → "PBE", "GGA+U" → "PBE+U"; other run types such as "r2SCAN" pass through), else infers "PBE+U" from a non-empty input.hubbards mapping, else "PBE".

`fetch_structure_metadata_from_mp(material_id, api_key=None, config=None)` ¶

Fetch crystal structure from the Materials Project API.

Parameters:

Name	Type	Description	Default
`material_id`	`str`	MP identifier, e.g. `"mp-149"`.	required
`api_key`	`str \| None`	MP API key. Falls back to `MPAdapterConfig.api_key` then the `MP_API_KEY` environment variable.	`None`
`config`	`MPAdapterConfig \| None`	Adapter configuration (honours `max_sites`).	`None`

Raises:

Type	Description
`ImportError`	`mp-api` is not installed.
`ValueError`	No API key, disordered structure, or `max_sites` exceeded.
`LookupError`	Unknown material ID.

`fetch_hamiltonian_metadata_from_mp(material_id, api_key=None, config=None)` ¶

Fetch DFT Hamiltonian parameters from the Materials Project API.

Selects the material's static VASP task, reads the plane-wave cutoff, electron count and spin setting from its inputs, and computes the plane-wave count from the fetched cell.

Raises:

Type	Description
`(ImportError, ValueError, LookupError)`	as for :func:`fetch_structure_metadata_from_mp`; also `ValueError` if the task lacks `ENCUT` or `NELECT`.

`fetch_entry_from_mp(material_id, api_key=None, config=None, *, tags=None)` ¶

Fetch structure and Hamiltonian from MP and assemble a QMatEntry.

Provenance records the retrieval time (UTC) and the MP task used.

API reference¶

Schema¶

qmatbridge.schema ¶

ExternalIdentifier dataclass ¶

SourceProvenance dataclass ¶

LatticeMetadata dataclass ¶

StructureMetadata dataclass ¶

BasisMetadata dataclass ¶

TermMetadata dataclass ¶

OracleMetadata dataclass ¶

ExportMetadata dataclass ¶

MaterialReference dataclass ¶

HamiltonianMetadata dataclass ¶

QMatEntry dataclass ¶

to_dict() ¶

canonical_hash() ¶

I/O¶

qmatbridge.io ¶

Public API¶

to_dict(obj) ¶

write_entry_json(entry, path, indent=2) ¶

Plane-wave basis¶

qmatbridge.basis ¶

Conventions¶

cell_volume(lattice) ¶

cutoff_wavevector(ecut_ev) ¶

num_plane_waves_estimate(volume_a3, ecut_ev) ¶

num_plane_waves_exact(lattice, ecut_ev) ¶

num_plane_waves_from_ecut(lattice, ecut_ev, *, method='exact') ¶

Materials Project adapter¶

qmatbridge.adapters.materials_project ¶

Layers¶

Status¶

Dependencies¶

MPAdapterConfig dataclass ¶

build_material_reference_from_mp(material_id, formula=None, *, formula_unit_cell=None, num_sites=0, species=None, spacegroup_number=None, spacegroup_symbol=None, crystal_system=None, functional='PBE', pseudopotential='PAW_PBE', code='VASP', code_version=None, retrieved_at=None, config=None) ¶

structure_from_mp_doc(doc) ¶

hamiltonian_from_mp_task_doc(task, structure) ¶

functional_from_mp_task_doc(task) ¶

fetch_structure_metadata_from_mp(material_id, api_key=None, config=None) ¶

fetch_hamiltonian_metadata_from_mp(material_id, api_key=None, config=None) ¶

fetch_entry_from_mp(material_id, api_key=None, config=None, *, tags=None) ¶

`qmatbridge.schema` ¶

`ExternalIdentifier` `dataclass` ¶

`SourceProvenance` `dataclass` ¶

`LatticeMetadata` `dataclass` ¶

`StructureMetadata` `dataclass` ¶

`BasisMetadata` `dataclass` ¶

`TermMetadata` `dataclass` ¶

`OracleMetadata` `dataclass` ¶

`ExportMetadata` `dataclass` ¶

`MaterialReference` `dataclass` ¶

`HamiltonianMetadata` `dataclass` ¶

`QMatEntry` `dataclass` ¶

`to_dict()` ¶

`canonical_hash()` ¶

`qmatbridge.io` ¶

`to_dict(obj)` ¶

`write_entry_json(entry, path, indent=2)` ¶

`qmatbridge.basis` ¶

`cell_volume(lattice)` ¶

`cutoff_wavevector(ecut_ev)` ¶

`num_plane_waves_estimate(volume_a3, ecut_ev)` ¶

`num_plane_waves_exact(lattice, ecut_ev)` ¶

`num_plane_waves_from_ecut(lattice, ecut_ev, *, method='exact')` ¶

`qmatbridge.adapters.materials_project` ¶

`MPAdapterConfig` `dataclass` ¶

`build_material_reference_from_mp(material_id, formula=None, *, formula_unit_cell=None, num_sites=0, species=None, spacegroup_number=None, spacegroup_symbol=None, crystal_system=None, functional='PBE', pseudopotential='PAW_PBE', code='VASP', code_version=None, retrieved_at=None, config=None)` ¶

`structure_from_mp_doc(doc)` ¶

`hamiltonian_from_mp_task_doc(task, structure)` ¶

`functional_from_mp_task_doc(task)` ¶

`fetch_structure_metadata_from_mp(material_id, api_key=None, config=None)` ¶

`fetch_hamiltonian_metadata_from_mp(material_id, api_key=None, config=None)` ¶

`fetch_entry_from_mp(material_id, api_key=None, config=None, *, tags=None)` ¶