aiida 开源项目推荐（59 个）

aiidateam /aiida-core

The official repository for the AiiDA code

aiidateam /aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO

aiida-vasp /aiida-vasp

A plugin to AiiDA for running simulations with VASP

aiidateam /aiida-common-workflows

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

aiidateam /aiida-workgraph

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

aiidaplugins /aiida-lammps

LAMMPS plugin for AiiDA

aiida-phonopy /aiida-phonopy

The official AiiDA plugin for Phonopy

pythonworkflow /python-workflow-definition

Python Workflow Definition - workflow interoperability for aiida, jobflow and pyiron

osscar-org /widget-bandsplot

A Jupyter widget to plot bandstructure and density of states.

aiidalab /aiidalab

Implements core functions for AiiDAlab.

aiidateam /aiida-shell

AiiDA plugin that makes running shell commands easy.

JuDFTteam /aiida-fleur

ATTENTION, development moved to IFFGIT (https://iffgit.fz-juelich.de/fleur/aiida-fleur). Please do not change code here! AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.

JuDFTteam /aiida-kkr

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

TREX-CoE /aiida-qp2

AiiDA plugin for Quantum Package 2.0

aiidalab /aiidalab-docker-stack

Docker images with the basic software stack for AiiDAlab

aiidateam /aiida-explorer

A React component to explore AiiDA provenance

aiidateam /plumpy

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

aiidateam /aiida-hyperqueue

AiiDA plugin for the HyperQueue metascheduler.

aiidateam /aiida-test-cache

A pytest plugin to simplify testing of AiiDA plugins.

zhubonan /aiida-castep

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