mbercx Goto Github PK

aiidalab-docker-stack

Docker images with the basic software stack for AiiDAlab

aiidalab-k8s

AiiDAlab Kubernetes deployment

aiidalab-qe

AiiDAlab App for Quantum ESPRESSO

atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.

bandscape

Python package with tools to plot 2D band structures from VASP calculations.

cage

A set of tools to study the energy landscape around cage molecules.

cellconstructor

A python utilities to handle with atomic structures and interfacing with common formats (xyz and quantum-espresso).

custodian

A simple, robust and flexible just-in-time job management framework in Python.

fireworks-workshop

The material used for the Antwerp Young Minds Fireworks workshop.

genson

GenSON is a powerful, user-friendly JSON Schema generator built in Python.

hq-tests

Collections of files and scripts to do tests for HyperQueue on clusters

hyperqueue

Scheduler for sub-node tasks for HPC systems with batch scheduling

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.

jlab-workshop

Repository for the material of the Antwerp Young Minds JupyterLab workshop

jupyter

My humble repository of jupyter notebooks

jupyterhub

Multi-user server for Jupyter notebooks

mc3d-source

phd-thesis

My PhD thesis, defended at the University of Antwerp in March 2020.

plumpy-feedstock

A conda-smithy repository for plumpy.

pybat

Package with CLI tools to quickly manipulate structure files and set up calculations for research on battery cathodes.

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.

qe-issues

Repository of failed Quantum ESPRESSO runs

qe-tools

A set of useful tools for Quantum ESPRESSO

quotas

Package designed to help set up VASP calculations for input used in the QUOTAS model.

sandboxsite

Just a playground for me to learn how to use flask

sirius

Domain specific library for electronic structure calculations

sl3me

A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers

vsc-workflows

Python package for quickly setting up workflows on the clusters of the VSC (Vlaams Supercomputer Centrum).

wrapt-feedstock

A conda-smithy repository for wrapt.