Aiida Python Packages

plumpy

A python workflows library that supports writing Processes with a well defined set of inputs and outputs that can be strung together.

51K 9 20

aiida-core

The official repository for the AiiDA code

38K 573 260

aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO

21K 87 102

aiida-pythonjob

Run Python functions on a remote computer.

9K 2 8

aiidalab

Implements core functions for AiiDAlab.

6K 17 17

aiida-workgraph

Efficiently design and manage flexible workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, and remote execution capabilities.

5K 29 16

aiida-shell

AiiDA plugin that makes running shell commands easy.

4K 17 9

aiida-bader

AiiDA plugin for Bader charge analysis

4K 2 2

aiida-vasp

A plugin to AiiDA for running simulations with VASP

3K 65 56

aiida-phonopy

The official AiiDA plugin for Phonopy

2K 24 20

aiida-kkr

AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.

2K 16 10

aiida-fleur

AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.

1K 15 8

aiida-qe-xspec

An AiiDA plugin designed for core-level spectroscopy calculations using Quantum ESPRESSO

1K 0 2

aiida-castep

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

1K 7 5

aiida-hyperqueue

AiiDA plugin for the HyperQueue metascheduler

900 8 12

aiidalab-qe-wannier90

Web GUI for Quantum ESPRESSO and Wannier90 calculations in AiiDA.

863 0 5

aiida-lammps

AiiDA plugin for the LAMMPS code

721 29 16

aiida-skeaf

AiiDA plugin for the Supercell K-space Extremal Area Finder (SKEAF) code

707 0 1

widget-bandsplot

A Jupyter widget to plot band structure and density of states.

617 17 6

aiida-dataframe

AiiDA data plugin for pandas DataFrame objects

593 5 1

aiida-workgraph-web-ui

Web UI to visualize and manage the AiiDA.

555 2 4

aiida-gui

Design flexible node-based workflow for AiiDA calculation.

532 2 4

aiida-fans

AiiDA plugin for FANS, an FFT-based homogenization solver.

502 3 1

aiida-graphql

Strawberry-based GraphQL API Server for AiiDA

391 2 0