Conda Environment for the CMMC cluster

This conda environment is made available on the cmmc cluster. The environment is built using a Github Action.

Keep the environments up to date

This repository uses the dependabot from Github, to receive automatic pull request when one of the dependencies in the requirements.txt file changes.

Currently, dependabot does not support conda environment.yml files itself, so the conda environment.yml are updated by an additional github action based on the changes due to the dependabot PR.

When updating, adding or removing a dependency it is important to modify both the requirements.txt file and the environment.yml file.

Scheduled releases

There are automated releases each monday evening and on demand.

Installation on the cluster

The installation on the cluster happens with a cron job in the night to Tuesday (3 a.m.):

• The env-linux-x64-${DATE}.yml file of the latest release is downloaded.
• The following dependencies are removed from the environment.yml file:
  • _x86_64-microarch-level
  • libsystemd0
  • libudev1
  • libopus
• The environment
  • is mamba env created
  • and compiled
• The environment is exposed via a shared kernel and module files.
• The pyiron_core repository is cloned and installed into the environment with pip install . --no-deps --no-build-isolation. (The installability of pyiron_core is checked in the CI in this repository)