dft.references
Reference-case comparison helpers for DFT validation.
import mlx_atomistic.dft.references
Classes
Section titled “Classes”DFTQMScopeEntry
Section titled “DFTQMScopeEntry”class DFTQMScopeEntry def __init__(feature: str, status: str, local_surface: tuple[str, ...], reference_families: tuple[str, ...], rationale: str, blockers: tuple[str, ...] = ())One local DFT/QM capability classification against reference suites.
Parameters
| Name | Type | Default | Description |
|---|---|---|---|
feature | str | ||
status | str | ||
local_surface | tuple[str, ...] | ||
reference_families | tuple[str, ...] | ||
rationale | str | ||
blockers | tuple[str, ...] | () |
Methods
to_dict
Section titled “to_dict”def to_dict() -> dict[str, Any]Return a JSON-safe DFT/QM scope entry.
Returns
dict[str, Any]
DFTQMScopeReport
Section titled “DFTQMScopeReport”class DFTQMScopeReport def __init__(product_runtime: str, reference_policy: dict[str, str], entries: tuple[DFTQMScopeEntry, ...])Report local DFT/QM scope without claiming CP2K/QE suite parity.
Parameters
| Name | Type | Default | Description |
|---|---|---|---|
product_runtime | str | ||
reference_policy | dict[str, str] | ||
entries | tuple[DFTQMScopeEntry, ...] |
Methods
entry_for
Section titled “entry_for”def entry_for(feature: str) -> DFTQMScopeEntry | NoneReturn the entry for a feature or alias.
Parameters
| Name | Type | Default | Description |
|---|---|---|---|
feature | str |
Returns
DFTQMScopeEntry | None
to_dict
Section titled “to_dict”def to_dict() -> dict[str, Any]Return a JSON-safe DFT/QM scope report.
Returns
dict[str, Any]
ReferenceComparisonResult
Section titled “ReferenceComparisonResult”class ReferenceComparisonResult def __init__(case: ReferenceDFTCase, observed_energy: float, energy_error: float, passed: bool)Comparison between an observed value and a reference case.
Parameters
| Name | Type | Default | Description |
|---|---|---|---|
case | ReferenceDFTCase | ||
observed_energy | float | ||
energy_error | float | ||
passed | bool |
Methods
to_dict
Section titled “to_dict”def to_dict() -> dict[str, Any]Return a JSON-safe comparison result.
Returns
dict[str, Any]
ReferenceDFTCase
Section titled “ReferenceDFTCase”class ReferenceDFTCase def __init__(name: str, source: str, expected_energy: float, energy_tolerance: float, metadata: dict[str, Any] | None = None)Static external-reference summary for a tiny DFT case.
Parameters
| Name | Type | Default | Description |
|---|---|---|---|
name | str | ||
source | str | ||
expected_energy | float | ||
energy_tolerance | float | ||
metadata | dict[str, Any] | None | None |
Methods
to_dict
Section titled “to_dict”def to_dict() -> dict[str, Any]Return a JSON-safe reference case.
Returns
dict[str, Any]
Functions
Section titled “Functions”compare_reference_case
Section titled “compare_reference_case”def compare_reference_case(case: ReferenceDFTCase, *, observed_energy: float) -> ReferenceComparisonResultCompare an observed energy with a static reference tolerance.
Parameters
| Name | Type | Default | Description |
|---|---|---|---|
case | ReferenceDFTCase | ||
observed_energy | float |
Returns
ReferenceComparisonResult
dft_qm_scope_readiness_report
Section titled “dft_qm_scope_readiness_report”def dft_qm_scope_readiness_report(feature: str) -> ReadinessReportReturn a fail-closed readiness report for one DFT/QM feature request.
Parameters
| Name | Type | Default | Description |
|---|---|---|---|
feature | str |
Returns
ReadinessReport
get_dft_qm_scope_report
Section titled “get_dft_qm_scope_report”def get_dft_qm_scope_report() -> DFTQMScopeReportClassify local DFT/QM scope against CP2K and Quantum ESPRESSO families.
Returns
DFTQMScopeReport