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

The 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 2 Workflows 1

aiida-autocas

AiiDA AutoCAS Plugin

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 29 Workflows 2 Console scripts 2 Other (Calculations importers, Calculations monitors, Cmdline computer configure, ...) 47

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-defects

AiiDA-Defects is a plugin for the AiiDA computational materials science framework, and provides tools and automated workflows for the study of defects in materials.

Data 1 Workflows 7

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

AiiDA Plugin for running the FLEUR code and its input generator. Also includes high-level workchains and utilities

Calculations 2 Parsers 2 Data 1 Workflows 19 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 7 Parsers 7 Data 6 Workflows 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 JuKKR codes

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-muon

aiida-muon is allows to find candiate muon implantation sites and hyperfine field by DFT supercell relaxations and from further symmetry and kinetics analysis.

Workflows 1

aiida-musconv

aiida-musconv is a plugin that allows to obtain converged supercell size for an interstitial impurity calculation.

Workflows 1

aiida-nanotech-empa

aiida-nims-scheduler

aiida-nwchem

The official AiiDA plugin for NWChem

Calculations 2 Parsers 1 Workflows 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

The official AiiDA plugin for Phonopy

Calculations 1 Parsers 1 Data 4 Workflows 1

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-pyscf

AiiDA plugin for the Python-based Simulations of Chemistry Framework (PySCF).

Calculations 1 Parsers 1 Workflows 1

aiida-python

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 19 Parsers 13 Data 2 Workflows 11 Console scripts 1 Other (Tools calculations, Tools data orbitals) 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-shell

AiiDA plugin that makes running shell commands easy.

Calculations 1 Parsers 1 Data 2

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