Apptainer Python Packages

scitex-container

Unified container management for Apptainer and Docker

scitex-agent-container

Declarative YAML framework to define, run & orchestrate AI coding agents

neurodocker

Generate custom Docker and Singularity images, and minimize existing containers

quantui

QuantUI puts PySCF behind an interactive Jupyter/Voilà UI. Run DFT, MP2, TD-DFT, NMR, geometry optimization, frequencies, and PES scans — visualize structures, orbitals, IR and UV-Vis spectra, all on your laptop.

rexs

Reproducible Experiments, eXecuted on Slurm — compile Beaker v2 experiments into auditable sbatch/Apptainer jobs.

kunefe

A Python package that helps users run containerized applications on HPC systems

e4s-cl

Container manager for E4S

slappt

Slurm scripts for Apptainer jobs

repo2singularity

Repo2apptainer: Wrapper around repo2docker producing Jupyter enabled Apptainer/Singularity images.