GitHub topics: aiida
aiidalab/aiidalab
Implements core functions for AiiDAlab.
Language: Python - Size: 7.62 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 16 - Forks: 16
aiidateam/aiida-quantumespresso
The official AiiDA plugin for Quantum ESPRESSO
Language: Python - Size: 6.33 MB - Last synced at: 6 days ago - Pushed at: 7 days ago - Stars: 60 - Forks: 88
aiidateam/aiida-core
The official repository for the AiiDA code
Language: Python - Size: 124 MB - Last synced at: 6 days ago - Pushed at: 6 days ago - Stars: 473 - Forks: 227
aiidateam/aiida-workgraph
Efficiently design and manage flexible workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, and remote execution capabilities.
Language: Python - Size: 4.14 MB - Last synced at: 4 days ago - Pushed at: 8 days ago - Stars: 10 - Forks: 8
aiidalab/aiidalab-docker-stack
Docker images with the basic software stack for AiiDAlab
Language: Python - Size: 613 KB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 9 - Forks: 15
aiida-vasp/aiida-vasp
A plugin to AiiDA for running simulations with VASP
Language: Python - Size: 24 MB - Last synced at: 9 days ago - Pushed at: 9 days ago - Stars: 50 - Forks: 45
JuDFTteam/aiida-fleur
AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
Language: Python - Size: 452 MB - Last synced at: 4 days ago - Pushed at: 9 days ago - Stars: 14 - Forks: 8
aiidaplugins/aiida-lammps
LAMMPS plugin for AiiDA
Language: Python - Size: 1.73 MB - Last synced at: 2 days ago - Pushed at: 2 days ago - Stars: 24 - Forks: 16
sphuber/aiida-shell
AiiDA plugin that makes running shell commands easy.
Language: Python - Size: 1.69 MB - Last synced at: 11 days ago - Pushed at: 3 months ago - Stars: 13 - Forks: 7
aiidaplugins/aiida-qe-xspec
An AiiDA plugin designed for core-level spectroscopy calculations using Quantum ESPRESSO
Language: Python - Size: 18 MB - Last synced at: 10 days ago - Pushed at: 15 days ago - Stars: 0 - Forks: 0
superstar54/aiidalab-qe-wannier90
A plugin for running Wannier90 calculations inside the AiiDAlab Quantum ESPRESSO App.
Language: Python - Size: 1.09 MB - Last synced at: 19 days ago - Pushed at: 19 days ago - Stars: 0 - Forks: 1
aiidateam/aiida-pythonjob
Run Python functions on a remote computer.
Language: Python - Size: 155 KB - Last synced at: 4 days ago - Pushed at: 22 days ago - Stars: 1 - Forks: 2
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.
Language: Python - Size: 0 Bytes - Last synced at: 25 days ago - Pushed at: 25 days ago - Stars: 0 - Forks: 0
osscar-org/widget-bandsplot
A Jupyter widget to plot bandstructure and density of states.
Language: Jupyter Notebook - Size: 7.1 MB - Last synced at: 4 days ago - Pushed at: 7 months ago - Stars: 16 - Forks: 4
aiida-phonopy/aiida-phonopy
Phonon for AiiDA
Language: Python - Size: 3.37 MB - Last synced at: 26 days ago - Pushed at: about 2 months ago - Stars: 19 - Forks: 18
JuDFTteam/aiida-kkr
AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.
Language: Python - Size: 363 MB - Last synced at: about 10 hours ago - Pushed at: about 11 hours ago - Stars: 14 - Forks: 10
aiidateam/aiida-common-workflows
A repository for the implementation of common workflow interfaces across materials-science codes and plugins
Language: Python - Size: 1.97 MB - Last synced at: 6 days ago - Pushed at: 5 months ago - Stars: 53 - Forks: 37
aiidateam/plumpy
A python workflows library that supports writing Processes with a well defined set of inputs and outputs that can be strung together.
Language: Python - Size: 1.61 MB - Last synced at: 16 days ago - Pushed at: about 2 months ago - Stars: 9 - Forks: 17
tilde-lab/aiida-dummy
AiiDA plugin for Dummy engine in Yascheduler
Language: Python - Size: 7.81 KB - Last synced at: 9 days ago - Pushed at: 2 months ago - Stars: 1 - Forks: 1
janssenhenning/aiida-dataframe
AiiDA data plugin for pandas DataFrame objects
Language: Python - Size: 142 KB - Last synced at: 9 days ago - Pushed at: about 2 months ago - Stars: 5 - Forks: 1
aiidateam/aiida-test-cache
A pytest plugin to simplify testing of AiiDA plugins.
Language: Python - Size: 326 KB - Last synced at: 4 days ago - Pushed at: 4 months ago - Stars: 7 - Forks: 8
kjappelbaum/water_isotherm_workchains
AiiDA workchains for (water) adsorption isotherms
Language: Python - Size: 1.93 MB - Last synced at: 5 days ago - Pushed at: over 5 years ago - Stars: 5 - Forks: 0
aiidateam/aiida-hyperqueue
AiiDA plugin for the HyperQueue metascheduler.
Language: Python - Size: 9.9 MB - Last synced at: 4 days ago - Pushed at: 9 days ago - Stars: 6 - Forks: 9
aiidateam/aiida-explorer
A React component to explore AiiDA provenance
Language: JavaScript - Size: 7.34 MB - Last synced at: 4 days ago - Pushed at: 8 months ago - Stars: 5 - Forks: 2
aiidateam/AEP
AiiDA enhancement proposals
Language: TeX - Size: 306 KB - Last synced at: 5 days ago - Pushed at: over 1 year ago - Stars: 6 - Forks: 12
tilde-lab/aiida-crystal-dft
AiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University
Language: Python - Size: 1.05 MB - Last synced at: 11 days ago - Pushed at: 8 months ago - Stars: 3 - Forks: 4
azadoks/aiida-openmx
AiiDA plugin for the OpenMX DFT code
Language: Python - Size: 206 KB - Last synced at: about 1 month ago - Pushed at: over 3 years ago - Stars: 1 - Forks: 0
JuDFTteam/aiida-jutools
Tools for simplifying daily work with the AiiDA workflow engine
Language: Python - Size: 36.3 MB - Last synced at: 11 days ago - Pushed at: 9 months ago - Stars: 6 - Forks: 6
chrisjsewell/aiida-install
Tutorial for installing AiiDA
Language: Jupyter Notebook - Size: 160 KB - Last synced at: 9 days ago - Pushed at: almost 4 years ago - Stars: 6 - Forks: 4
qiaojunfeng/aiida-skeaf
AiiDA plugin for the Supercell K-space Extremal Area Finder (SKEAF) code
Language: Python - Size: 5.2 MB - Last synced at: 24 days ago - Pushed at: 10 months ago - Stars: 0 - Forks: 1
chrisjsewell/react-aiida-app
A React application and component library for interfacing with AiiDA
Language: TypeScript - Size: 14.9 MB - Last synced at: 30 days ago - Pushed at: almost 4 years ago - Stars: 4 - Forks: 0
superstar54/aiida-bader
AiiDA plugin for Bader charge analysis
Language: Python - Size: 373 KB - Last synced at: 12 months ago - Pushed at: 12 months ago - Stars: 0 - Forks: 0
hezhengda/hzdplugins
A useful toolbox for using Aiida and constructing and viewing your initial structure for the simulation.
Language: Python - Size: 10.3 MB - Last synced at: about 1 year ago - Pushed at: over 3 years ago - Stars: 4 - Forks: 0
zhubonan/aiida-castep
Interface with AiiDA to automate CASTEP calculations and preserve their provenance.
Language: Python - Size: 4 MB - Last synced at: 11 days ago - Pushed at: over 2 years ago - Stars: 7 - Forks: 3
JuDFTteam/judft_tutorials Fork of Tseplyaev/tutorial_notebooks_2019
This repository contains different tutorials for various juDFT codes
Language: Jupyter Notebook - Size: 48.9 MB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 1 - Forks: 3
JuDFTteam/aiida-spirit
AiiDA plugin for the spirit code
Language: JavaScript - Size: 6.21 MB - Last synced at: 11 days ago - Pushed at: almost 2 years ago - Stars: 4 - Forks: 2
bastonero/aiida-vibroscopy-demo
Demonstration of the AiiDA-Vibroscopy package.
Language: Jupyter Notebook - Size: 41.6 MB - Last synced at: 24 days ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0
ezpzbz/aiida-MatDis
Collection of AiiDA WorkChains for Material Discovery Studies
Language: Python - Size: 864 KB - Last synced at: almost 2 years ago - Pushed at: almost 5 years ago - Stars: 1 - Forks: 0
anoopkcn/mse 📦
Materials Simulation Environment
Language: JavaScript - Size: 1.42 MB - Last synced at: 12 months ago - Pushed at: almost 5 years ago - Stars: 1 - Forks: 0
TREX-CoE/aiida-qp2
AiiDA plugin for Quantum Package 2.0
Language: Python - Size: 3.72 MB - Last synced at: 11 months ago - Pushed at: about 3 years ago - Stars: 12 - Forks: 3
Materials-Data-Science-and-Informatics/aiida-fenics
A plugin package that enables the usage of the FEniCS computing platform with the AiiDA framework.
Language: Python - Size: 151 KB - Last synced at: 4 days ago - Pushed at: over 3 years ago - Stars: 2 - Forks: 0
chrisjsewell/aiida-archive-demo
A demonstration of the aiida-core v2.0 archive
Size: 4.08 MB - Last synced at: 30 days ago - Pushed at: over 3 years ago - Stars: 0 - Forks: 0
HaoZeke/aiida-eonclient
An interface to eonclient, the CPP core of eOn
Language: Python - Size: 95.7 KB - Last synced at: 28 days ago - Pushed at: 5 months ago - Stars: 0 - Forks: 0
dev-zero/aiida-graphql
Strawberry-based GraphQL API Server for AiiDA
Language: Python - Size: 141 KB - Last synced at: about 1 month ago - Pushed at: over 5 years ago - Stars: 2 - Forks: 0
jkglasbrenner/ansible-role-aiida
Ansible Role — AiiDA
Size: 33.2 KB - Last synced at: about 2 years ago - Pushed at: over 6 years ago - Stars: 1 - Forks: 0
