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aiida-common-workflows

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

aiida-core

The official repository for the AiiDA code

aiida-cp2k

The CP2K plugin for the AiiDA workflow and provenance engine.

aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO

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-vasp

A plugin to AiiDA for running simulations with VASP

commonwf-oxides-scripts

Scripts to facilitate the common-workflow project on oxides

cp2k

Quantum chemistry and solid state physics software package

cp2k-ci

CP2K Continuous Integration

cp2k-data

cp2k-feedstock

A conda-smithy repository for cp2k.

cp2k-input-tools

Fully validating pure-python CP2K input file tools including preprocessing capabilities

cp2k-output-tools

Python tools to handle CP2K output files

dbcsr

DBCSR: Distributed Block Compressed Sparse Row matrix library

dftk.jl

Density-functional toolkit

edrixs

An open source toolkit for simulating RIXS spectra based on ED

fprettify

auto-formatter for modern fortran source code

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

sirius

Domain specific library for electronic structure calculations

sumo

Heavyweight plotting tools for ab initio calculations

wannier90

Official repository of the Wannier90 code