Bernd Doser

JupyterLab is the next-generation user interface of Jupyter and really great. https://github.com/jupyterlab/jupyterlab Release of version 3.0 is planned on 31 Jul 2020.

The InputData can only be constructed by the argument list, which makes it hard to use it for unit tests. Using a modern data structure opens the way to transmit...

Currently, pip wheels for python version 3.6, 3.7 and 3.8 are available (https://pypi.org/project/astro-pink/#files). Python 3.9 and 3.10 will be added and 3.6 and 3.7 will be removed (end-of-life, https://devguide.python.org/versions/). ---...

Support for `manylinux2010` has ended on August 1st, 2022. Migration to `manylinux2014` or `manylinux_x_y`. See: https://github.com/pypa/manylinux#docker-images --- Estimated time: 16 h

Improve command arguments of SOM layout

2

The SOM layout will be defined with `--layout`, `--som-width`, `--som-height`, and `--som-depth`. To be prepared for future more complex layouts, e.g. growing self-organizing maps, the definition of the sizes should...

Using a large index group (ndx-file) with indices larger than 1.000.000 the fda rerun aborts with: ``` ResidueRenumber: yes Vector2Scalar: norm Pairwise interactions selected: all Pairwise forces for groups: Protein...

[Core feature] Slurm agent

4

### Motivation: Why do you think this is important? [Slurm](https://slurm.schedmd.com/overview.html) is a widely used workload management system in many HPC (High-Performance Computing) compute clusters. It plays a vital role in...