Python

Build and manage conda environments in compressed image files for efficiency, portability, and reproducibility. Useful on the large parallel filesystems of HPC clusters and supercomputers to avoid e.g. performance and inode issues.

GPU-Accelerated Python STOPgap for Template Matching is an open-source SW for fast template matching (TM) in cryo electron tomograms that is based on TM routines from STOPGAP.

A repository for AI containers for the MPCDF HPC systems: recipes and how to's

A simple tool to perform parameter sweeps on SLURM clusters.

An implementation of the presented framework in an article in J. Chem. Phys. 2023 (accepted DOI: 10.1063/5.0160369), Manuscript title: A Fuzzy Classification Framework to Identify Equivalent Atoms in Complex Materials and Molecules.

A simple lightweight command line client for ownCloud supporting basic file operations.

Pylint-GitLab integration demo

The w7x package is a simulation framework that defines interfaces for simulation codes with interchangeable backends, computation pipelines in a directed acyclic graph that communicate via a central state.

Information Field Theory for High Contrast Imaging

Python data loading and plotting library for PLUTO static grid