Package and configuration

Importing aimmd runs aimmd._init.initialize() once, which resolves the Python interpreter and the GROMACS executable, computes package paths, instantiates the shared reader/array caches, and applies a few runtime tweaks. If neither gmx nor gmx_mpi is on PATH, import raises EnvironmentError.

Top-level names

aimmd.__version__

The package version string.

aimmd.utils

Alias of aimmd.core.utils (general indexing/concatenation helpers).

The public classes Params, Path, PathEnsemble, Worker, and Launcher are documented on their own pages.

Configuration constants

These are populated at import time and re-exported at the package top level:

GROMACS

Absolute path to the resolved gmx / gmx_mpi executable.

PARENT

Absolute path to the installed aimmd package directory.

WORKER

Path to aimmd/worker/run.py, the standalone worker launcher invoked by srun in generated SLURM scripts.

EM_MDP

Path to the bundled energy-minimization .mdp file used by the GROMACS engine.

NPY_CACHE / MDA_CACHE

Process-wide singleton caches for NumPy arrays and MDAnalysis trajectory readers, respectively.