atomate2.aimsΒΆ

FHI-aims interface for atomate2.

Modules

files

Functions dealing with FHI-aims files.

flows

Workflows for FHI-aims.

jobs

Define all FHI-aims jobs.

run

An FHI-aims jobflow runner.

schemas

Define the schemas for FHI-aims.

utils

A collection of helper utils found in atomate2 package.