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/aiida-sdb
mbercx/aiida-wannier90-workflows
A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code
mbercx/acwf-verification-scripts
Scripts to run and perform data analysis on the AiiDA common workflows (ACWF) subproject on verification
mbercx/aiida-code-registry
Registry of simulation codes and computers for easy setup in AiiDA.
mbercx/aiida-core
The official repository for the AiiDA code
mbercx/aiida-quantumespresso
The official AiiDA plugin for Quantum ESPRESSO
mbercx/vsc-workflows
Python package for quickly setting up workflows on the clusters of the VSC (Vlaams Supercomputer Centrum).
mbercx/abipy
Open-source library for analyzing the results produced by ABINIT
mbercx/ADIS2023
ADIS 2023
mbercx/aiida-codtools
AiiDA plugin for COD tools
mbercx/aiida-common-workflows
A repository for the implementation of common workflow interfaces across materials-science codes and plugins
mbercx/aiida-mc3d
Tools and website for the MC3D project.
mbercx/aiida-phonopy
Phonon for AiiDA
mbercx/aiida-project
AiiDA project manager
mbercx/aiida-pseudo
mbercx/aiida-pseudo-feedstock
A conda-smithy repository for aiida-pseudo.
mbercx/aiida-quantumespresso-feedstock
A conda-smithy repository for aiida-quantumespresso.
mbercx/aiida-resource-registry
Resource registry for easy setup computer and code
mbercx/aiida-submission-controller
Some classes to help managing large number of submissions, while controlling the maximum number of submissions running at any given time
mbercx/aiida-tutorials
AiiDA tutorials web site
mbercx/aiida-vasp-feedstock
A conda-smithy repository for aiida-vasp.
mbercx/aiida-workgraph
Design flexible node-based workflows using AiiDA
mbercx/CellConstructor
A python utilities to handle with atomic structures and interfacing with common formats (xyz and quantum-espresso).
mbercx/hq-tests
Collections of files and scripts to do tests for HyperQueue on clusters
mbercx/hyperqueue
Scheduler for sub-node tasks for HPC systems with batch scheduling
mbercx/mc3d-source
mbercx/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.
mbercx/qe-issues
Repository of failed Quantum ESPRESSO runs
mbercx/qe-tools
A set of useful tools for Quantum ESPRESSO
mbercx/SL3ME
A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers