Crate cp2k_rs 

Rust bindings for CP2K

This crate provides Rust bindings for the CP2K quantum chemistry package, with additional Python bindings through PyO3.

Modules

python

Python bindings for CP2K – thin PyO3 wrapper around crate::worker.

shm

POSIX shared memory helpers for zero-copy IPC of large arrays. POSIX shared memory helpers for zero-copy IPC of large arrays.

worker

Pure-Rust worker management (spawning, IPC, lifecycle). GIL-free. Pure-Rust worker management: spawning, IPC, and lifecycle.

worker_protocol

IPC protocol shared between the Python frontend and the MPI worker binary. IPC protocol types for the CP2K worker process.

Structs

ForceEnv

Safe wrapper for CP2K’s force environment

Enums

CP2KError

Custom error type for CP2K operations

Functions

finalize

Finalize CP2K with MPI support

finalize_without_mpi

Finalize CP2K without MPI support

get_version

Get the CP2K version string

init

Initialize CP2K with MPI support

init_without_mpi

Initialize CP2K without MPI support

run_input

Run a CP2K input file

Type Aliases

CP2KResult

Result type for CP2K operations