aiidateam/aiida-cp2k

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22
Rank 1,048,934 (Top 21 %)
Language
Python
License
MIT License
Created over 7 years ago
Updated 3 months ago

aiidateam/aiida-cp2k

aiidateam

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The CP2K plugin for the AiiDA workflow and provenance engine.

aiida-core

The official repository for the AiiDA code

aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO

aiida-common-workflows

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

qe-tools

A set of useful tools for Quantum ESPRESSO

aiida-tutorials

AiiDA tutorials web site

aiida-registry

Find plugins for AiiDA

aiida-wannier90-workflows

A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code

kiwipy

A python messaging library for RPC, task queues and broadcasts

disk-objectstore

An implementation of an efficient "object store" (actually, a key-value store) writing files on disk and not requiring a running server

aiida-restapi

AiiDA Web API for data queries and workflow management.

aiida-wannier90

AiiDA plugin for the Wannier90 code

aiida-submission-controller

Some classes to help managing large number of submissions, while controlling the maximum number of submissions running at any given time

aiida-plugin-cutter

Cookie cutter recipe for AiiDA plugins.

plumpy

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

archive-path

A package to provide pathlib like access to zip & tar archives

aiida-optimade

OPTIMADE RESTful API implementation for AiiDA

acwf-verification-scripts

Scripts to run and perform data analysis on the AiiDA common workflows (ACWF) subproject on verification

reentry

A Plugin Manager that acts as a drop-in replacement for pkg_resources in cases where distribution integrity checks can reasonably be traded for speed

aiida-testing

A pytest plugin to simplify testing of AiiDA plugins.

aiida-pseudo

aiida-hyperqueue

AiiDA plugin for the HyperQueue metascheduler.

aiida-project

AiiDA project manager

aiida-integration-tests

A repository for creating reproducible integration tests

aiida-tutorials-latex

A collection of AiiDA tutorials

aiida-sssp-workflow

sssp verification workflows

aiida-quantumespresso-hp

aiida-atomistic

AiiDA plugin which contains data and methods for atomistic simulations.

aiida-diff

AiiDA demo plugin that computes the difference between two files.

AEP

AiiDA enhancement proposals

aiida-prerequisites

Docker image that contains all prerequisites allowing to run AiiDA.

aiida-code-registry

Registry of simulation codes and computers for easy setup in AiiDA.

aiida-nwchem

AiiDA plugin for NWChem

aiida-max-examples

Examples of how to use MaX codes with AiiDA in the MARVEL Virtual Machine

Jupyter Notebook

aiida-resource-registry

Resource registry for easy setup computer and code

aiida-export-migration-tests

Test modules for migration of AiiDA export files

aiida-plugin-template

AiiDA plugin template for testing and getting started with development

aiida-blog

Single page or other short miscelaneous documentation

aiida-upgrade

A tool to aide upgrades of plugins to new aiida-core version

aiida-ontology

Ontology of the AiiDA Graph

aiida-website

The primary website for AiiDA

aiida-qe-demo

A demonstration tutorial of using aiida-quantumespresso

Jupyter Notebook