API referenceΒΆ

This section gives an overview of the API for atomate2.

abinit

Module for ABINIT workflows.

aims

FHI-aims interface for atomate2.

amset

Module for running AMSET calculations.

cli

Module containing the atomate2 command-line interface.

common

Tools and functions that are common across all codes.

cp2k

Module for cp2k workflows.

forcefields

Tools and functions common to all forcefields.

lobster

Module containing flows and jobs for lobster workflows.

qchem

Module for QChem workflows.

settings

Settings for atomate2.

utils

Common utility functions for atomate2.

vasp

Module for VASP workflows.