Pinned Repositories
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
alps-cluster-config
cp2k
Quantum chemistry and solid state physics software package
cp2k-ci
CP2K Continuous Integration
cp2k-data
mkrack's Repositories
mkrack/cp2k
Quantum chemistry and solid state physics software package
mkrack/aiida-common-workflows
A repository for the implementation of common workflow interfaces across materials-science codes and plugins
mkrack/aiida-core
The official repository for the AiiDA code
mkrack/aiida-cp2k
The CP2K plugin for the AiiDA workflow and provenance engine.
mkrack/aiida-quantumespresso
The official AiiDA plugin for Quantum ESPRESSO
mkrack/aiida-submission-controller
Some classes to help managing large number of submissions, while controlling the maximum number of submissions running at any given time
mkrack/aiida-vasp
A plugin to AiiDA for running simulations with VASP
mkrack/alps-cluster-config
mkrack/commonwf-oxides-scripts
Scripts to facilitate the common-workflow project on oxides
mkrack/cp2k-ci
CP2K Continuous Integration
mkrack/cp2k-data
mkrack/dbcsr
DBCSR: Distributed Block Compressed Sparse Row matrix library
mkrack/alps-uenv
Recipes for software stacks on Alps vClusters.
mkrack/cp2k-feedstock
A conda-smithy repository for cp2k.
mkrack/cp2k-input-tools
Fully validating pure-python CP2K input file tools including preprocessing capabilities
mkrack/cp2k-output-tools
Python tools to handle CP2K output files
mkrack/DFTK.jl
Density-functional toolkit
mkrack/edrixs
An open source toolkit for simulating RIXS spectra based on ED
mkrack/fprettify
auto-formatter for modern fortran source code
mkrack/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.
mkrack/SIRIUS
Domain specific library for electronic structure calculations
mkrack/stackinator
mkrack/sumo
Heavyweight plotting tools for ab initio calculations
mkrack/uenv
https://eth-cscs.github.io/uenv/
mkrack/wannier90
Official repository of the Wannier90 code