`mod profile`¶

module profile¶

Native loader for the minimum potential ABI profile.

A backend prefix such as nwchemc or cpmdc selects one conforming shared library. The library receives PotentialConfig bytes once, keeps a persistent session, and receives ForceInput bytes for every geometry. Results return as PotentialResult bytes in the units requested by the input message.

Types

type ProfileResult<T>¶: Result type for profile loading and evaluation.

Functions

fn check_capabilities_bytes(prefix: &str, words: &[u64], expectation: &Expectation) -> ProfileResult<()>¶: Decode a Capabilities message and apply the handshake to it.

fn decode_potential_result(encoded: &[u8], expected_force_count: usize) -> ProfileResult<ProfileEvaluation>¶: Decode the energy and force fields from a shared PotentialResult carrier.

fn encode_force_input(request: &ProfileRequest<'_>) -> ProfileResult<Vec<u8>>¶: Serialize a request as the shared ForceInput carrier.

fn library_candidates(prefix: &str, explicit_path: Option<&str>) -> Vec<String>¶: Ordered shared-library candidates for a backend prefix.

Structs and Unions

struct ProfileError(String)¶

Error raised while loading or driving a potential profile.

Implementations

impl ProfileError¶

Traits implemented

impl fmt::Display for ProfileError¶

impl std::error::Error for ProfileError¶

impl From<capnp::Error> for ProfileError¶

struct ProfileEvaluation¶

Energy and forces returned by one fused backend calculation.

energy: f64¶: Energy in the ProfileRequest::energy_unit unit.

forces: Vec<f64>¶: Forces in energy-unit per length-unit.

struct ProfileRequest<'a>¶

One atomistic evaluation sent through a profile session.

positions: &'a [f64]¶: Flat Cartesian coordinates, three values per atom.

atomic_numbers: &'a [i32]¶: Atomic numbers in the same atom order as positions.

box_matrix: Option<&'a [f64; 9]>¶: Optional row-major 3x3 simulation cell; molecular inputs use None.

length_unit: &'a str¶: Unit expression for coordinates and cell vectors.

energy_unit: &'a str¶: Unit expression requested for energy and forces.

struct ProfileSession¶

One persistent session loaded through the prefix-generic potential profile.

Implementations

impl ProfileSession¶

Functions

fn abi_version(&self) -> i32¶: Numeric ABI generation reported by the backend.

fn evaluate(&mut self, request: &ProfileRequest<'_>) -> ProfileResult<ProfileEvaluation>¶: Evaluate one geometry through the persistent session.

fn library_path(&self) -> &str¶: Path of the shared library selected by the candidate search.

unsafe fn load(prefix: &str, explicit_path: Option<&Path>, config: &[u8]) -> ProfileResult<Self>¶

Load a conforming backend and create one session from PotentialConfig bytes.

Safety

The selected shared library must implement the minimum potential ABI profile for prefix with the C layouts defined by the profile contract.

unsafe fn load_with(prefix: &str, explicit_path: Option<&Path>, config: &[u8], expectation: &Expectation) -> ProfileResult<Self>¶

ProfileSession::load with an explicit host Expectation. The backend’s Capabilities are checked before the session is created, so an incompatible backend is refused before any work is dispatched.

Safety

Same contract as ProfileSession::load.

fn prefix(&self) -> &str¶: Backend prefix used to resolve the profile symbols.

fn version(&self) -> &str¶: Human-readable backend version string.

mod profile¶

`mod profile`¶