Part 3: Parsl

Model-in-the-Loop Molecular Design with Parsl

• Instructions (as a Jupyter notebook) are available in the GitHub repository
• Prepare pre-configured Conda environment on virtual machine:

    cd $HOME/tutorial/
    .  3-molecular-design-parsl-demo.env
    cd 3-molecular-design-parsl-demo
    git pull

• Alternatively you can configure your own Conda environment (note this will take several minutes):

    conda env create --file environment.yml

• The tutorial folder has the following content:

  data                                - Sample molecule data from QM9
  figures                             - Figures for the notebook
  chemfunctions.py                    - Python functions for chemistry tasks
  environment.yml                     - Conda environment file
  molecular-design-with-parsl.ipynb   - Tutorial notebook
  setup.py                            - Install chemfunctions