Concepts#
This section explains key concepts behind aiida-abacus and how it integrates with the AiiDA workflow management system.
Understanding these concepts will help you make the most of aiida-abacus for your computational materials science workflows. While detailed conceptual guides are under development, the resources below provide essential background information.
Key Concepts#
ABACUS and AiiDA Integration#
Learn how the ABACUS DFT package integrates with AiiDA’s workflow engine to enable automated, reproducible calculations with full data provenance.
Resources:
AiiDA Documentation - Understanding AiiDA’s workflow engine and data provenance
ABACUS Documentation - ABACUS DFT package documentation
ABACUS User Guide - Comprehensive ABACUS tutorials and guides
Pseudopotentials and Orbitals#
Understand what pseudopotentials and numerical atomic orbitals are, why ABACUS needs both for LCAO calculations, and how collections differ from families.
Resources:
Managing Pseudopotentials and Orbitals - Practical guide to working with pseudos and orbitals
APNS Database - ABACUS Pseudopotential-NAO Square database
Data Provenance#
AiiDA automatically tracks the full provenance of all calculations, recording inputs, outputs, and metadata in a queryable graph structure. This ensures reproducibility and enables powerful data analysis workflows.
Resources:
AiiDA Provenance - Understanding data provenance in AiiDA
AiiDA Tutorials - Working with the provenance graph
Plugin Architecture#
aiida-abacus extends AiiDA through its plugin system, providing custom data types, calculation classes, and parsers specifically for ABACUS calculations.
Resources:
AiiDA Plugin Development - How AiiDA plugins work
aiida-abacus Source Code - Plugin implementation
Protocol-Driven Input Generators#
The workflow builders in aiida-abacus can be initialized from predefined protocol presets instead of manually wiring every input port. This keeps launch scripts short while still allowing runtime overrides for code, structure, resources, and workflow-specific settings.
Resources:
Protocol-driven workflow builders - User-facing guide to
AbacusBaseInputGenerator,AbacusRelaxInputGenerator, andAbacusBandInputGeneratorThe implementation lives in
src/aiida_abacus/protocols/generator.pyand the preset YAML files undersrc/aiida_abacus/protocols/
Note#
Detailed conceptual guides with diagrams and in-depth explanations are under development. For now, please refer to the external resources linked above and the how-to guides for practical information. If you have questions or would like to contribute to expanding this section, please see our Contributing guide.