Overview

AiiDA is an open-source Python infrastructure to help researchers with automating, managing, persisting, sharing and reproducing the complex workflows associated with modern computational science and all associated data.

Install Get started quickly

Tutorial Learn the basics

Documentation Explore the docs

Repository activity

517 Stargazers 239 Forks

Execution environment

User Interfaces

• Python
• Command Line
• REST

Resource Managers

• Slurm
• LSF
• PBS
• SGE

Transfer Protocols

• SCP

Terminology Terminology below follows the definitions established by the Workflows Community Terminology.

Characteristics

Flow

Task

Iterative

Granularity

Functions

Sub-workflows

Executables

Coupling

Loose

Dynamicity

Branches

Runtime Intervention

Domain

Agnostic

Composition

Description

API

Abstraction

Intermediate

Modularity

Hierarchical

Orchestration

Planning

Dynamic

Execution

Runner

Data Management

Transport

File-based

Storage

Shared

Metadata Capture

Anomaly Detection

Provenance

Extensions

Plugins

Caching

Fault Tolerance

HPC Execution