Projects in Awesome Lists tagged with aiida

https://github.com/aiidateam/aiida-core

The official repository for the AiiDA code

aiida computational-science data-provenance database provenance scheduler ssh workflow workflow-engine workflows

Last synced: 10 Apr 2025

https://github.com/aiidateam/aiida-common-workflows

A repository for the implementation of common workflow interfaces across materials-science codes and plugins

aiida common-workflows dft

Last synced: 04 Apr 2025

https://github.com/aiidateam/aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO

aiida quantum-espresso

Last synced: 05 Apr 2025

https://github.com/aiidaplugins/aiida-lammps

LAMMPS plugin for AiiDA

aiida lammps plugin

Last synced: 09 Apr 2025

https://github.com/osscar-org/widget-bandsplot

A Jupyter widget to plot bandstructure and density of states.

aiida aiidalab bandstructure density-of-states juptyer-widget solid-state-physics

Last synced: 13 Apr 2025

https://github.com/sphuber/aiida-shell

AiiDA plugin that makes running shell commands easy.

aiida python

Last synced: 19 Dec 2024

https://github.com/aiidateam/aiida-workgraph

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

aiida database materials-science nodetree provenance-tracking science workflow

Last synced: 13 Apr 2025

https://github.com/aiidateam/plumpy

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

aiida python rabbitmq

Last synced: 07 Apr 2025

https://github.com/aiidateam/aiida-test-cache

A pytest plugin to simplify testing of AiiDA plugins.

aiida pytest testing

Last synced: 13 Apr 2025

https://github.com/zhubonan/aiida-castep

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

aiida castep materials-science

Last synced: 13 Apr 2025

https://github.com/chrisjsewell/aiida-install

Tutorial for installing AiiDA

aiida

Last synced: 14 Apr 2025

https://github.com/aiidateam/aep

AiiDA enhancement proposals

aiida

Last synced: 28 Apr 2025

https://github.com/aiidateam/aiida-hyperqueue

AiiDA plugin for the HyperQueue metascheduler.

aiida metascheduler workflows

Last synced: 13 Apr 2025

https://github.com/kjappelbaum/water_isotherm_workchains

AiiDA workchains for (water) adsorption isotherms

aiida gcmc materials-science md monte-carlo-simulation raspa zeopp

Last synced: 11 Apr 2025

https://github.com/janssenhenning/aiida-dataframe

AiiDA data plugin for pandas DataFrame objects

aiida aiida-framework aiida-plugin dataframe ias judft pandas pgi python

Last synced: 14 Apr 2025

https://github.com/aiidateam/aiida-explorer

A React component to explore AiiDA provenance

aiida data-provenance provenance

Last synced: 13 Apr 2025

https://github.com/chrisjsewell/react-aiida-app

A React application and component library for interfacing with AiiDA

aiida react react-app reactjs

Last synced: 30 Mar 2025

https://github.com/tilde-lab/aiida-crystal-dft

AiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University

aiida aiida-plugin atomistic-simulations quantum-chemistry

Last synced: 28 Apr 2025

https://github.com/materials-data-science-and-informatics/aiida-fenics

A plugin package that enables the usage of the FEniCS computing platform with the AiiDA framework.

aiida aiida-fenics aiida-plugin aiida-plugins fem fenics fenics-x physics python simulation worklfow

Last synced: 16 Mar 2025

https://github.com/azadoks/aiida-openmx

AiiDA plugin for the OpenMX DFT code

aiida aiida-openmx aiida-plugins density-functional-theory openmx

Last synced: 16 Mar 2025

https://github.com/tilde-lab/aiida-dummy

AiiDA plugin for Dummy engine in Yascheduler

aiida aiida-framework aiida-plugin aiida-plugins

Last synced: 14 Apr 2025

https://github.com/aiidateam/aiida-pythonjob

Run Python functions on a remote computer.

aiida hpc workflow

Last synced: 13 Apr 2025

https://github.com/qiaojunfeng/aiida-skeaf

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

aiida skeaf

Last synced: 30 Mar 2025

https://github.com/aiidaplugins/aiida-qe-xspec

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

aiida quantum-espresso x-ray-absorption-spectroscopy x-ray-photoelectron-spectroscopy

Last synced: 14 Apr 2025

https://github.com/muhammad-rebaal/naturalsql-for-material-science

NaturalSQL for Materials Science is an NLP-powered tool that allows researchers to query AiiDA databases using natural language instead of complex SQL. It automatically converts plain English queries into optimized SQL commands, generates detailed reports, and integrates with AiiDA's provenance tracking to deliver context-aware results.

aiida aiida-core natural-language-processing python3 querybuilder sql