Pinned Repositories
aiida-core
The official repository for the AiiDA code
aiida-pseudo
aiida-quantumespresso
The official AiiDA plugin for Quantum ESPRESSO
aiida-tutorials
AiiDA tutorials web site
aiida-sdb
aiida-wannier90-workflows
A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code
jlab-workshop
Repository for the material of the Antwerp Young Minds JupyterLab workshop
phd-thesis
My PhD thesis, defended at the University of Antwerp in March 2020.
pybat
Package with CLI tools to quickly manipulate structure files and set up calculations for research on battery cathodes.
vsc-workflows
Python package for quickly setting up workflows on the clusters of the VSC (Vlaams Supercomputer Centrum).
mbercx's Repositories
mbercx/phd-thesis
My PhD thesis, defended at the University of Antwerp in March 2020.
mbercx/pybat
Package with CLI tools to quickly manipulate structure files and set up calculations for research on battery cathodes.
mbercx/jlab-workshop
Repository for the material of the Antwerp Young Minds JupyterLab workshop
mbercx/bandscape
Python package with tools to plot 2D band structures from VASP calculations.
mbercx/AEP
AiiDA enhancement proposals
mbercx/jupyter
My humble repository of jupyter notebooks
mbercx/aiida-cp2k
The CP2K plugin for the AiiDA workflow and provenance engine.
mbercx/aiida-fireworks-scheduler
AiiDA plugin for running CalcJobs using Fireworks
mbercx/aiida-lsmo
AiiDA workflows for the LSMO laboratory at EPFL
mbercx/aiida-plugin-cutter
Cookie cutter recipe for AiiDA plugins.
mbercx/aiida-sssp
AiiDA plugin for the Standard Solid State Pseudopotentials library
mbercx/aiida-upgrade
A tool to aide upgrades of plugins to new aiida-core version
mbercx/aiida-website
The primary website for AiiDA
mbercx/aiidalab-docker-stack
Docker images with the basic software stack for AiiDAlab
mbercx/aiidalab-k8s
AiiDAlab Kubernetes deployment
mbercx/aiidalab-qe
AiiDAlab App for Quantum ESPRESSO
mbercx/atomate
atomate is a powerful software for computational materials science and contains pre-built workflows.
mbercx/cage
A set of tools to study the energy landscape around cage molecules.
mbercx/custodian
A simple, robust and flexible just-in-time job management framework in Python.
mbercx/fireworks-workshop
The material used for the Antwerp Young Minds Fireworks workshop.
mbercx/GenSON
GenSON is a powerful, user-friendly JSON Schema generator built in Python.
mbercx/jarvis
Joint Automated Repository for Various Integrated Simulations (JARVIS) is an integrated framework for computational science using density functional theory, classical force-field/molecular dynamics and machine-learning.
mbercx/jupyterhub
Multi-user server for Jupyter notebooks
mbercx/plumpy-feedstock
A conda-smithy repository for plumpy.
mbercx/qe-tools
A set of useful tools for Quantum ESPRESSO
mbercx/quotas
Package designed to help set up VASP calculations for input used in the QUOTAS model.
mbercx/sandboxsite
Just a playground for me to learn how to use flask
mbercx/SIRIUS
Domain specific library for electronic structure calculations
mbercx/wrapt-feedstock
A conda-smithy repository for wrapt.