AiiDA plugin registry

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Registered plugin packages: 43

Calculations 88 plugins in 34 packages Parsers 78 plugins in 34 packages Data 59 plugins in 20 packages Workflows 80 plugins in 17 packages OtherCmdline computer configure, Console scripts, Data commands, ... 113 plugins in 21 packages

Plugin packages (alphabetical order)

alloy: aiida-alloy package

AiiDA plugin for studying alloys

State: registered Not yet ready to use. Developers welcome! , compatible with aiida-core>=1.0.0b1,<2.0.0

Calculations 1 Parsers 1 Data 1 Other (Console scripts, Data commands) 9

Code homepage (hosted on github.com)

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ase: aiida-ase package

The official AiiDA plugin for ASE

State: stable Ready for production calculations. Bug reports welcome! , compatible with aiida-core>=0.10.0rc1

Calculations 1 Parsers 1

Code homepage (hosted on github.com)

Documentation

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bands-inspect: aiida-bands-inspect package

AiiDA Plugin for running bands_inspect

State: development Adds new functionality, not yet ready for production. Testing welcome! , compatible with aiida-core>=1.0.0,<2.0.0

Calculations 3 Parsers 4

Code homepage (hosted on github.com)

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castep: aiida-castep package

AiiDA plugin for CASTEP

State: development Adds new functionality, not yet ready for production. Testing welcome! , compatible with aiida-core>=1.0.0b6,<2.0.0

Calculations 6 Parsers 2 Data 2 Workflows 3 Other (Console scripts, Data commands, Tests, ...) 9

Code homepage (hosted on gitlab.com)

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ce: aiida-ce package

Cluster Expansion

State: development Adds new functionality, not yet ready for production. Testing welcome! , compatible with aiida-core>=1.0.0,<2.0.0

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

Code homepage (hosted on github.com)

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codtools: aiida-codtools package

The official AiiDA plugin for cod-tools

State: stable Ready for production calculations. Bug reports welcome! , compatible with aiida-core>=1.0.0,<2.0.0

Calculations 9 Parsers 6 Workflows 1 Other (Console scripts) 1

Code homepage (hosted on github.com)

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core: aiida-core package

State: stable Ready for production calculations. Bug reports welcome!

Calculations 2 Parsers 2 Data 22 Other (Cmdline computer configure, Console scripts, Data commands, ...) 39

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cp2k: aiida-cp2k package

The CP2K plugin for the AiiDA workflow and provenance engine.

State: development Adds new functionality, not yet ready for production. Testing welcome! , compatible with aiida-core>=1.0.0b5

Calculations 1 Parsers 2 Workflows 2

Code homepage (hosted on github.com)

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crystal17: aiida-crystal17 package

AiiDA plugin for running the CRYSTAL17 code

State: development Adds new functionality, not yet ready for production. Testing welcome! , compatible with aiida-core==1.0.0b5

Calculations 8 Parsers 7 Data 6 Workflows 3 Other (Console scripts, Data commands, Gulp potentials) 9

Code homepage (hosted on github.com)

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ddec: aiida-ddec package

AiiDA plugin DDEC code

State: development Adds new functionality, not yet ready for production. Testing welcome! , compatible with aiida-core>=1.0.0b6

Calculations 1 Parsers 1 Workflows 1

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diff: aiida-diff package

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

State: stable Ready for production calculations. Bug reports welcome! , compatible with aiida-core>=1.0.0,<2.0.0

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

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fleur: aiida-fleur package

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

State: development Adds new functionality, not yet ready for production. Testing welcome! , compatible with aiida-core>=1.0.0b1[atomic_tools]

Calculations 2 Parsers 2 Data 2 Workflows 15

Code homepage (hosted on github.com)

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gaussian-datatypes: aiida-gaussian-datatypes package

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

State: development Adds new functionality, not yet ready for production. Testing welcome! , compatible with aiida-core>=1.0.0b6

Data 2 Other (Data commands) 2

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gollum: aiida-gollum package

A plugin for Gollum functionality within AiiDA framework.

State: development Adds new functionality, not yet ready for production. Testing welcome! , compatible with aiida-core>=0.12.0

Calculations 1 Parsers 1

Code homepage (hosted on github.com)

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graphql: aiida-graphql package

Strawberry-based GraphQL API Server for AiiDA

State: development Adds new functionality, not yet ready for production. Testing welcome! , compatible with aiida-core>=1.0.0b6,<2.0.0

Code homepage (hosted on github.com)

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gudhi: aiida-gudhi package

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

State: development Adds new functionality, not yet ready for production. Testing welcome! , compatible with aiida-core>=0.11

Calculations 1 Parsers 1 Data 1

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gulp: aiida-gulp package

AiiDA plugin for running the GULP MD code

State: development Adds new functionality, not yet ready for production. Testing welcome! , compatible with aiida-core==1.0.0b5

Calculations 3 Parsers 3 Data 2 Other (Console scripts, Data commands, Gulp potentials) 4

Code homepage (hosted on github.com)

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kkr: aiida-kkr package

AiiDA plugin for the KKR code

State: development Adds new functionality, not yet ready for production. Testing welcome! , compatible with aiida-core>=1.0.0b6,<2.0.0

Calculations 4 Parsers 4 Data 1 Workflows 9 Other (Console scripts) 1

Code homepage (hosted on github.com)

Documentation

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lammps: aiida-lammps package

AiiDA plugin for LAMMPS

State: development Adds new functionality, not yet ready for production. Testing welcome! , compatible with aiida-core==1.0.0b3

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

Code homepage (hosted on github.com)

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nwchem: aiida-nwchem package

The official AiiDA plugin for NWChem

State: stable Ready for production calculations. Bug reports welcome! , compatible with aiida-core>=0.10.0rc1

Calculations 2 Parsers 3 Other (TCOD plugins, Tests) 2

Code homepage (hosted on github.com)

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optimize: aiida-optimize package

AiiDA Plugin for running optimization algorithms.

State: development Adds new functionality, not yet ready for production. Testing welcome! , compatible with aiida-core>=1.0.0<2.0.0

Workflows 3

Code homepage (hosted on github.com)

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phonopy: aiida-phonopy package

AiiDA plugin for running phonon calculations using phonopy

State: development Adds new functionality, not yet ready for production. Testing welcome! , compatible with aiida-core>=1.0.0b6,<2.0.0

Calculations 1 Parsers 1 Workflows 2

Code homepage (hosted on github.com)

Documentation

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phtools: aiida-phtools package

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

State: development Adds new functionality, not yet ready for production. Testing welcome! , compatible with aiida-core>=0.12.3,<1.0

Calculations 2 Parsers 2 Data 1

Code homepage (hosted on github.com)

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plumed: aiida-plumed package

AiiDA plugin providing support for Plumed2

State: development Adds new functionality, not yet ready for production. Testing welcome! , compatible with aiida-core>=1.0.0b3,<2.0.0

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

Code homepage (hosted on github.com)

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porousmaterials: aiida-porousmaterials package

AiiDA plugin for PorousMaterials code

State: development Adds new functionality, not yet ready for production. Testing welcome! , compatible with aiida-core>=1.0.0b5

Calculations 1 Parsers 1 Workflows 2

Code homepage (hosted on github.com)

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qeq: aiida-qeq package

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

State: stable Ready for production calculations. Bug reports welcome! , compatible with aiida-core>=1.0.0b1,<2.0.0

Calculations 2 Parsers 2 Data 2

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quantumespresso: aiida-quantumespresso package

The official AiiDA plugin for Quantum ESPRESSO

State: stable Ready for production calculations. Bug reports welcome! , compatible with aiida-core>=0.12.0,<1.0.0

Calculations 12 Parsers 10 Data 1 Workflows 7 Other (Console scripts, TCOD plugins, Tests) 15

Code homepage (hosted on github.com)

Documentation

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quantumespresso-hp: aiida-quantumespresso-hp package

The AiiDA plugin for the Hubbard module of Quantum ESPRESSO

State: development Adds new functionality, not yet ready for production. Testing welcome! , compatible with aiida-core>=1.0.0b6,<2.0

Calculations 1 Parsers 1 Workflows 4 Other (Console scripts) 4

Code homepage (hosted on github.com)

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raspa: aiida-raspa package

AiiDA plugin for RASPA code

State: development Adds new functionality, not yet ready for production. Testing welcome! , compatible with aiida-core>=1.0.0,<2.0.0

Calculations 1 Parsers 1 Workflows 1

Code homepage (hosted on github.com)

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siesta: aiida-siesta package

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

State: development Adds new functionality, not yet ready for production. Testing welcome! , compatible with aiida-core>=1.0.0b6,<2.0.0

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

Code homepage (hosted on github.com)

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spex: aiida-spex package

State: registered Not yet ready to use. Developers welcome!

Code homepage (hosted on github.com)

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strain: aiida-strain package

AiiDA Plugin for applying strain to structures

State: development Adds new functionality, not yet ready for production. Testing welcome!

Workflows 2

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symmetry-representation: aiida-symmetry-representation package

AiiDA Plugin for symmetry representations.

State: development Adds new functionality, not yet ready for production. Testing welcome! , compatible with aiida-core>=1.0.0<2.0.0

Calculations 1 Parsers 1

Code homepage (hosted on github.com)

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tbextraction: aiida-tbextraction package

AiiDA Plugin for extracting tight-binding models

State: development Adds new functionality, not yet ready for production. Testing welcome!

Workflows 14

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tbmodels: aiida-tbmodels package

AiiDA Plugin for running TBmodels

State: development Adds new functionality, not yet ready for production. Testing welcome! , compatible with aiida-core>=1.0.0<2.0.0

Calculations 4 Parsers 1

Code homepage (hosted on github.com)

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tcod: aiida-tcod package

AiiDA plugin to interact with the TCOD

State: development Adds new functionality, not yet ready for production. Testing welcome! , compatible with aiida-core>=1.0.0b1

Other (Tools dbexporters) 1

Code homepage (hosted on github.com)

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uppasd: aiida-uppasd package

AiiDA plugin for the atomistic spin dynamics code UppASD

State: registered Not yet ready to use. Developers welcome! , compatible with aiida-core>=1.0.0b3,<2.0.0

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

Code homepage (hosted on github.com)

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vasp: aiida-vasp package

AiiDA Plugin for running VASP calculations.

State: development Adds new functionality, not yet ready for production. Testing welcome! , compatible with aiida-core>=0.11.0

Calculations 2 Parsers 3 Data 6 Workflows 8 Other (Console scripts, Data commands) 2

Code homepage (hosted on github.com)

Documentation

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wannier90: aiida-wannier90 package

AiiDA Plugin for Wannier90

State: stable Ready for production calculations. Bug reports welcome! , compatible with aiida-core>=0.9.1

Calculations 1 Parsers 1

Code homepage (hosted on github.com)

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widgets: aiidalab-widgets-base package

State: development Adds new functionality, not yet ready for production. Testing welcome! , compatible with aiida-core>=0.11

Code homepage (hosted on github.com)

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yambo: aiida-yambo package

YAMBO code Plugin for AiiDA

State: development Adds new functionality, not yet ready for production. Testing welcome! , compatible with aiida-core>=1.0.0a2

Calculations 1 Parsers 1 Other (Console scripts) 4

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z2pack: aiida-z2pack package

State: registered Not yet ready to use. Developers welcome!

Code homepage (hosted on github.com)

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zeopp: aiida-zeopp package

AiiDA plugin for zeo++

State: stable Ready for production calculations. Bug reports welcome! , compatible with aiida-core>=1.0.0,<2.0.0

Calculations 1 Parsers 1 Data 1 Other (Console scripts) 1

Code homepage (hosted on github.com)

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