Aiida Python Packages

plumpy

A python workflows library that supports writing Processes with a well defined set of inputs and outputs that can be strung together.

aiida-core

The official repository for the AiiDA code

aiida-pythonjob

Run Python functions on a remote computer.

aiida-shell

AiiDA plugin that makes running shell commands easy.

aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO

aiida-workgraph

Efficiently design and manage flexible workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, and remote execution capabilities.

aiidalab

Implements core functions for AiiDAlab.

aiida-hyperqueue

AiiDA plugin for the HyperQueue metascheduler.

aiida-bader

AiiDA plugin for Bader charge analysis

aiida-kkr

AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.

aiida-vasp

A plugin to AiiDA for running simulations with VASP

aiida-phonopy

The official AiiDA plugin for Phonopy

aiida-qe-xspec

An AiiDA plugin designed for core-level spectroscopy calculations using Quantum ESPRESSO

aiida-gui

Web UI to visualize and manage the AiiDA.

aiida-fleur

AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.

aiida-castep

Interface with AiiDA to automate CASTEP calculations and preserve their provenance.

aiidalab-qe-wannier90

A plugin for running Wannier90 calculations inside the AiiDAlab Quantum ESPRESSO App.

widget-bandsplot

A Jupyter widget to plot bandstructure and density of states.

aiida-dataframe

AiiDA data plugin for pandas DataFrame objects

aiida-fans

The AiiDA plugin for FANS, an FFT-based homogenization solver.

aiida-workgraph-web-ui

Web UI to visualize and manage the AiiDA.

aiida-lammps

LAMMPS plugin for AiiDA

aiida-scheduler

Efficiently control the execution of AiiDA processes.

aiida-common-workflows

A repository for the implementation of common workflow interfaces across materials-science codes and plugins