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aiida-archer2-scheduler

AiiDA plugin for ARCHER2 https://www.archer2.ac.uk/

aiida-atoms

Plugin for tracking structural transformations

aiida-castep

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

aiida-ce

AiiDA plugin for running cluster expansion using icet and ATAT.

aiida-common-workflows

A repository to collect ideas and first implementations for common workflow interfaces across materials science codes and plugins

aiida-core

The official repository for the AiiDA code

aiida-crystal17

A plugin for AiiDA, to run the CRYSTAL17 code

aiida-fireworks-scheduler

AiiDA plugin for running CalcJobs using Fireworks

aiida-grouppathx

Organise data in AiiDA with a familiar file-system like way

aiida-nbexamples

Interactive notebook based examples about using AiiDA

aiida-node-shell

Proof of concept of a way to easily browse AiiDA nodes through an interactive, customisable shell with tab completion

aiida-phonopy

Phonon for AiiDA

aiida-plugin-cutter

Cookie cutter recipe for AiiDA plugins.

aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO

aiida-registry

Find plugins for AiiDA

aiida-vasp

A plugin to AiiDA for running simulations with VASP

aiida_core_base-docker

A collection of docker images for AiiDA or related services

aiida_docker_compose

Some examples of docker-compose configurations to start automatically AiiDA and all related services.

airss-demo

Interactive examples of ab initio random structure searching (AIRSS) in browser via Binder.

airss-docs.github.io

airss-feedstock

A conda-smithy repository for airss.

airss-m3gnet-test

Using pre-trained M3GNet machine learning potential for random structure searching

airsspy

Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)

apical

Investigation of structural dependencies of cuprates on the apical and in-plane distances

asap

ASAP is a package that quickly checks if there's enough signal in a dataset of crystal or molecular structures that is worthy of furthur analysis.

atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.

castep-docs

castep-linear-response-u

Example for calculating U value in DFT+U using CASTEP with the ab inito linear response method

castepinput

Light weight parsers and writers for CASTEP input files.