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ZnTrack zincware

2024_ZnTrack_Workshop

Setup a Python environment

conda create -n spp2363  -c conda-forge python=3.11
conda activate spp2363
pip install -r requirements.txt

Setup DVC remote

export AWS_ACCESS_KEY_ID='myid'
export AWS_SECRET_ACCESS_KEY='mysecret'

Run the Experiment

  1. Switch to a feature branch
git checkout -b <branch-name>
  1. Adapt the main.py
  2. Run the experiment
python main.py
  1. Commit and push your results
git add .
git commit -m "<experiment description>"
git push --set-upstream origin <branch-name>
# or simply git push
dvc push
  1. Start new experiment at 1. or 2.