AiiDA plugin registry

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Registered plugin packages: 50

Calculations 100 plugins in 38 packages Parsers 84 plugins in 38 packages Data 64 plugins in 23 packages Workflows 81 plugins in 21 packages Console scripts 25 plugins in 12 packages OtherCmdline computer configure, Data commands, Database Exporters, ... 82 plugins in 19 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-alloy

 

AiiDA plugin for studying alloys

Calculations 1 Parsers 1 Data 1 Console scripts 8 Other (Data commands) 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 6 Parsers 2 Data 2 Workflows 3 Console scripts 1 Other (Data commands, Tests, Tools calculations) 8

aiida-ce

 

AiiDA plugin for running cluster expansion using icet.

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

aiida-codtools

 

The official AiiDA plugin for cod-tools

Calculations 9 Parsers 6 Workflows 1 Console scripts 1

aiida-core

Calculations 2 Parsers 2 Data 22 Console scripts 2 Other (Cmdline computer configure, Data commands, Database Importers, ...) 42

aiida-cp2k

 

The official AiiDA plugin for CP2K.

Calculations 1 Parsers 2 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 8 Parsers 7 Data 6 Workflows 3 Console scripts 3 Other (Data commands, Gulp potentials) 6

aiida-ddec

 

AiiDA plugin 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-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 16

aiida-gaussian

 

AiiDA plugin for the Gaussian quantum chemistry software

Calculations 3 Parsers 1

aiida-gaussian-datatypes

 

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

Data 2 Other (Data commands) 2

aiida-gollum

 

A plugin for Gollum functionality within AiiDA framework.

Calculations 1 Parsers 1

aiida-graphql

 

Strawberry-based GraphQL API Server for AiiDA

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 4 Parsers 4 Data 1 Workflows 9 Console scripts 1

aiida-lammps

 

AiiDA plugin for LAMMPS

Calculations 5 Parsers 4 Data 1 Other (Lammps potentials) 4

aiida-nwchem

 

The official AiiDA plugin for NWChem

Calculations 2 Parsers 3 Other (Tests, Tools dbexporters tcod plugins) 2

aiida-optimize

 

AiiDA Plugin for running optimization algorithms.

Workflows 3

aiida-orca

 

AiiDA plugin for ORCA code

Calculations 2 Parsers 1

aiida-phonopy

 

AiiDA plugin for running phonon calculations using phonopy

Calculations 1 Parsers 1 Workflows 2

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-qeq

 

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

Calculations 2 Parsers 2 Data 2

aiida-quantumespresso

 

The official AiiDA plugin for Quantum ESPRESSO

Calculations 14 Parsers 11 Data 1 Workflows 7 Console scripts 1 Other (Tools calculations, Tools dbexporters tcod plugins) 3

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-siesta

 

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

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

aiida-spex

aiida-sssp

 

AiiDA plugin for the Standard Solid State Pseudopotential (SSSP) library

Data 1 Console scripts 1 Other (Groups) 1

aiida-strain

AiiDA Plugin for applying strain to structures

Workflows 2

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

 

AiiDA plugin for the atomistic spin dynamics code UppASD

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

aiida-vasp

 

AiiDA Plugin for running VASP calculations.

Calculations 2 Parsers 3 Data 6 Workflows 8 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

aiidalab-widgets-base

 

aiida-yambo

 

YAMBO plugin and workflows for AiiDA

Calculations 1 Parsers 1

aiida-z2pack

aiida-zeopp

 

AiiDA plugin for zeo++

Calculations 1 Parsers 1 Data 1 Console scripts 1