Quantum chemistry and solid state physics software package

Spack's community package recipes

CP2K Continuous Integration

A flexible package manager that supports multiple versions, configurations, platforms, and compilers.

Heavyweight plotting tools for ab initio calculations

Python module for quantum chemistry

The CP2K plugin for the AiiDA workflow and provenance engine.

The official repository for the AiiDA code

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

Recipes for software stacks on Alps vClusters.

https://eth-cscs.github.io/uenv/

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

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

Python tools to handle CP2K output files

Official repository of the Wannier90 code

Density-functional toolkit

Domain specific library for electronic structure calculations

An open source toolkit for simulating RIXS spectra based on ED

DBCSR: Distributed Block Compressed Sparse Row matrix library

A conda-smithy repository for cp2k.

Scripts to facilitate the common-workflow project on oxides

A plugin to AiiDA for running simulations with VASP

The official AiiDA plugin for Quantum ESPRESSO

auto-formatter for modern fortran source code

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 i…