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Registered plugin packages: 83

Calculations 127 plugins in 53 packages Parsers 108 plugins in 54 packages Data 92 plugins in 27 packages Workflows 125 plugins in 36 packages Console scripts 26 plugins in 16 packages OtherAenet potentials, Calculations importers, Cmdline computer configure, ... 99 plugins in 29 packages

Package list (alphabetical order)

aiida-QECpWorkChain

 

Car-Parrinello Work Chain with Quantum Espresso. This workchain does a full CP simulation, from the choice of the electronic mass and the timestep, to the choice of the best parallelization options, and then it does the NPT equilibration and a final NVE simulation at the prescribed P and T. Automates as much as possible.

Workflows 1

aiida-abinit

 

An AiiDA plugin for ABINIT.

Calculations 1 Parsers 1 Workflows 1

aiida-aenet

 

AiiDA plugin to construct machine-learning potentials using aenet

Calculations 6 Parsers 4 Data 2 Workflows 4 Other (Aenet potentials) 1

aiida-alloy

 

Aiida Workflows for Elastic Constants using Quantum Espresso

Workflows 1

aiida-ase

 

The official AiiDA plugin for ASE

Calculations 1 Parsers 1

aiida-bands-inspect

AiiDA Plugin for running bands_inspect

Calculations 3 Parsers 4

aiida-bigdft

 

Aiida plugin for BigDFT code

Calculations 2 Parsers 1 Data 2 Workflows 2 Other (Data commands) 1

aiida-castep

 

AiiDA plugin for CASTEP

Calculations 2 Parsers 1 Data 2 Workflows 4 Console scripts 1 Other (Data commands, Groups, Tests, ...) 5

aiida-catmap

 

AiiDA package that interfaces with Kinetic modelling code CatMAP

Calculations 1 Parsers 1

aiida-catmat

Collection of AiiDA WorkChains Developed in Morgan Group

Parsers 1 Workflows 5

aiida-ce

 

AiiDA plugin for running cluster expansion using icet.

Calculations 3 Parsers 3 Data 3 Other (Data commands) 1

aiida-champ

AiiDA plugin that wraps the vmc executable of CHAMP code for computing the total energy and much more stuff.

Calculations 1 Parsers 1 Data 1 Other (Data commands) 1

aiida-codtools

 

The Official AiiDA plugin for the cod-tools package.

Calculations 9 Parsers 6 Workflows 1 Console scripts 1

aiida-core

 

AiiDA is a workflow manager for computational science with a strong focus on provenance, performance and extensibility.

Calculations 3 Parsers 2 Data 26 Workflows 2 Console scripts 2 Other (Calculations importers, Cmdline computer configure, Data commands, ...) 43

aiida-cp2k

 

The official AiiDA plugin for CP2K.

Calculations 1 Parsers 3 Workflows 1

aiida-crystal-dft

 

Yet another AiiDA plugin for CRYSTAL code, mainly intended for use with the cloud infrastructures (currently, MPDS)

Calculations 3 Parsers 2 Data 2 Workflows 1 Other (Data commands) 1

aiida-crystal17

 

AiiDA plugin for running the CRYSTAL17 code

Calculations 6 Parsers 5 Data 5 Workflows 3 Console scripts 2 Other (Data commands, Groups) 4

aiida-cusp

 

Custodian based VASP Plugin for AiiDA

Calculations 1 Parsers 1 Data 11 Other (Data commands) 1

aiida-dataframe

 

AiiDA data plugin for pandas DataFrame objects

Data 1 Other (Data commands) 1

aiida-ddec

 

AiiDA plugin for DDEC code

Calculations 1 Parsers 1 Workflows 1

aiida-diff

 

AiiDA demo plugin that wraps the `diff` executable for computing the difference between two files.

Calculations 1 Parsers 1 Data 1 Other (Data commands) 1

aiida-donothing

 

AiiDA calculation plugin for doing nothing

Calculations 1 Parsers 1

aiida-dynamic-workflows

aiida-environ

aiida-eon

aiida-eonclient

aiida-fenics

aiida-firecrest

 

AiiDA Transport/Scheduler plugins for interfacing with FirecREST.

Console scripts 1 Other (Schedulers, Transports) 2

aiida-fireworks-scheduler

AiiDA plugin to allow using `fireworks` as the execution engine for `CalcJob`.

Console scripts 1 Other (Data commands, Schedulers) 4

aiida-fleur

 

Python FLEUR simulation package containing an AiiDA Plugin for running the FLEUR-code and its input generator. Plus some workflows and utility

Calculations 2 Parsers 2 Data 2 Workflows 18 Console scripts 1

aiida-flexpart

 

AiiDA plugin for the FLEXPART code (simulation of atmospheric transport processes).

Calculations 1 Parsers 1 Workflows 1

aiida-gaussian

AiiDA plugin for the Gaussian quantum chemistry software

Calculations 3 Parsers 3 Workflows 2

aiida-gaussian-datatypes

 

AiiDA data plugin to manage gaussian datatypes (basis sets and pseudopotentials) as first-class citizens

Data 2 Other (Data commands, Groups) 4

aiida-gollum

 

A plugin for Gollum functionality within AiiDA framework.

Calculations 1 Parsers 1

aiida-graphql

 

Strawberry-based GraphQL API Server for AiiDA

aiida-gromacs

 

A plugin for using GROMACS with AiiDA for molecular dymanics simulations.

Calculations 6 Parsers 6 Data 6 Workflows 1 Other (Data commands) 1

aiida-grouppathx

 

AiiDA plugin provides the GroupPathX class

Other (Data commands) 1

aiida-gudhi

 

AiiDA plugin for the [GUDHI](http://gudhi.gforge.inria.fr/) library for topological data analysis.

Calculations 1 Parsers 1 Data 1

aiida-gulp

 

AiiDA plugin for running the GULP MD code

Calculations 3 Parsers 3 Data 2 Console scripts 1 Other (Data commands, Gulp potentials) 3

aiida-kkr

 

AiiDA plugin for the KKR code

Calculations 5 Parsers 5 Data 1 Workflows 13 Console scripts 1

aiida-lammps

 

AiiDA plugin for LAMMPS

Calculations 6 Parsers 5 Data 2 Other (Lammps potentials) 4

aiida-lsmo

 

AiiDA workflows for the LSMO laboratory at EPFL

Calculations 5 Parsers 2 Workflows 10

aiida-metavo-scheduler

 

Other (Cmdline computer configure, Schedulers, Transports) 3

aiida-mpds

 

Aiida workflows for MPDS based on CRYSTAL

Workflows 3

aiida-nanotech-empa

aiida-nims-scheduler

 

NIMS supercomputer scheduler

Other (Schedulers) 1

aiida-nwchem

 

The official AiiDA plugin for NWChem

Calculations 1 Parsers 1 Workflows 1 Other (Tests) 1

aiida-open_circuit_voltage

 

The AiiDA plugin to calculate ocv at various charge of states using QE

Workflows 1

aiida-optimize

 

AiiDA Plugin for running optimization algorithms.

Workflows 4

aiida-orca

 

AiiDA plugin for ORCA code

Calculations 2 Parsers 1 Workflows 1

aiida-phonopy

 

AiiDA plugin for running phonon calculations using phonopy

Calculations 1 Parsers 1 Workflows 4

aiida-phtools

 

AiiDA plugin for persistence homology tools, used to analyze nanoporous materials.

Calculations 2 Parsers 2 Data 1

aiida-plumed

 

AiiDA plugin providing support for Plumed2

Calculations 1 Parsers 1 Data 1 Other (Data commands) 1

aiida-porousmaterials

AiiDA plugin for PorousMaterials code

Calculations 1 Parsers 1

aiida-pseudo

 

AiiDA plugin that simplifies working with pseudo potentials.

Data 7 Console scripts 1 Other (Groups) 4

aiida-psi4

 

AiiDA plugin for the Psi4 Quantum Chemistry package.

Calculations 1 Parsers 1 Data 1

aiida-qeq

 

AiiDA plugin for computing electronic charges on atoms using equilibration-type models (QEq, EQEq, ...).

Calculations 2 Parsers 2 Data 2

aiida-qp2

AiiDA plugin for the Quantum Package 2.0

Calculations 1 Parsers 1

aiida-quantumespresso

 

The official AiiDA plugin for Quantum ESPRESSO

Calculations 17 Parsers 12 Data 1 Workflows 7 Console scripts 1 Other (Tools calculations, Tools data orbitals, Tools dbexporters tcod plugins) 5

aiida-quantumespresso-hp

 

The AiiDA plugin for the Hubbard module of Quantum ESPRESSO

Calculations 1 Parsers 1 Workflows 4 Console scripts 4

aiida-raspa

AiiDA plugin for RASPA code

Calculations 1 Parsers 1 Workflows 1

aiida-shell

 

AiiDA plugin that makes running shell commands easy.

Calculations 1 Parsers 1

aiida-siesta

 

A plugin for Siesta's basic functionality within the AiiDA framework.

aiida-spex

 

AiiDA plugin for SPEX code

Calculations 1 Parsers 1 Data 1 Workflows 1

aiida-spirit

AiiDA plugin for the spirit code

Calculations 1 Parsers 1

aiida-sshonly

 

AiiDA plugin adding a sshonly transport option, using only SSH to transfer files, avoiding SFTP, in case it's blocked or non functional on a remote system

Other (Transports) 1

aiida-statefile-schedulers

Simple statefile-driven task schedulers for AiiDA

Other (Schedulers) 1

aiida-strain

AiiDA Plugin for applying strain to structures

Workflows 2

aiida-supercell

 

AiiDA Plugin for Supercell program

Calculations 1 Parsers 1

aiida-symmetry-representation

AiiDA Plugin for symmetry representations.

Calculations 1 Parsers 1

aiida-tbextraction

AiiDA Plugin for extracting tight-binding models

Workflows 10

aiida-tbmodels

AiiDA Plugin for running TBmodels

Calculations 4 Parsers 1

aiida-tcod

 

AiiDA plugin to interact with the TCOD

Other (Database Exporters) 1

aiida-uppasd

 

Interface for UppASD and AiiDA

Calculations 1 Parsers 1

aiida-vasp

 

AiiDA Plugin for running VASP calculations.

Calculations 2 Parsers 2 Data 5 Workflows 6 Console scripts 1 Other (Data commands) 1

aiida-wannier90

 

AiiDA Plugin for the Wannier90 code

Calculations 1 Parsers 1 Workflows 1

aiida-wannier90-workflows

 

Advanced AiiDA workflows for Wannier90

Workflows 2

aiida-wien2k

aiida-yambo

 

YAMBO plugin and workflows for AiiDA

Calculations 1 Parsers 1

aiida-yambo-wannier90

 

Plugin to combine Wannier90 interpolations with GW corrections computed by Yambo

Calculations 1 Parsers 1 Workflows 1 Console scripts 1

aiida-yascheduler

Yet another computing scheduler and cloud orchestration engine

Console scripts 6 Other (Schedulers) 1

aiida-z2pack

 

The official AiiDA plugin for z2pack

Calculations 1 Parsers 1 Workflows 4

aiida-zeopp

AiiDA plugin for zeo++

Calculations 1 Parsers 1 Data 1 Console scripts 1