P

Python

A python library to map arbitrary, simply connected domains to the unit disc, useful for constructing boundary conforming coordinates. In addition this package includes classes to describe and compute Zernike Polynomials.

This library relies on the boundary integral methods provided by pybie2d and is intended to be used for a new initialization option for GVEC.

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

A simple lightweight command line client for Nextcloud that supports basic file operations. By default, pocli is designed to be used in concert with the MPCDF DataShare service, but any Nextcloud server instance is supported by adapting the config file.

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.

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.

Llamore: Large LAnguage MOdels for Reference Extraction - A tool to extract and evaluate references and citations from free-form legal text using LLM/VLMs.

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.

A simple tool to perform parameter sweeps on SLURM clusters.

Pylint-GitLab integration demo

Information Field Theory for High Contrast Imaging

Python data loading and plotting library for PLUTO static grid