nvalchemi.models.base.ModelConfig

class nvalchemi.models.base.ModelConfig(*, outputs=<factory>, autograd_outputs=<factory>, autograd_inputs=<factory>, required_inputs=<factory>, optional_inputs=<factory>, supports_pbc=False, needs_pbc=False, neighbor_config=None, active_outputs=None, gradient_keys=<factory>)

Unified model configuration combining capability declaration and runtime control.

A ModelConfig has two kinds of fields:

• Capability fields (frozen at construction) describe what the model checkpoint can do. These use frozenset to signal immutability. They are set once by the wrapper’s __init__ and should not be changed at runtime.

• Runtime fields (mutable) control what the model should compute on each forward pass. These can be changed freely by the user.

outputs and required_inputs use free-form strings so new properties can be added without modifying this class. Well-known output keys: energy, forces, stresses, hessians, dipoles, charges, embeddings.

Parameters:

• outputs (frozenset[str])

• autograd_outputs (frozenset[str])

• autograd_inputs (frozenset[str])

• required_inputs (frozenset[str])

• optional_inputs (frozenset[str])

• supports_pbc (bool)

• needs_pbc (bool)

• neighbor_config (NeighborConfig | None)

• active_outputs (set[str] | None)

• gradient_keys (set[str])

outputs

All properties the model can produce (frozen).

Type:

frozenset[str]

autograd_outputs

Subset of outputs computed via autograd (frozen).

Type:

frozenset[str]

autograd_inputs

Input keys needing requires_grad_(True) for autograd (frozen).

Type:

frozenset[str]

required_inputs

Extra inputs beyond {positions, atomic_numbers} that the model requires (frozen).

Type:

frozenset[str]

optional_inputs

Extra inputs the model can optionally use if present (frozen).

Type:

frozenset[str]

supports_pbc

Whether the model supports periodic boundary conditions (frozen).

Type:

bool

needs_pbc

Whether the model requires PBC inputs (frozen).

Type:

bool

neighbor_config

Neighbor list requirements (frozen).

Type:

NeighborConfig | None

active_outputs

Properties to compute this run (mutable). Defaults to outputs if not explicitly set.

Type:

set[str]

gradient_keys

Extra input keys to enable gradients for beyond those implied by autograd_inputs (mutable).

Type:

set[str]

model_config = {'extra': 'forbid'}

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].

property needs_neighborlist: bool

True when the model requires a neighbor list.

Type:

Convenience accessor