diff --git a/rbfe_tutorial/README.md b/rbfe_tutorial/README.md new file mode 100644 index 0000000..b9b8ac4 --- /dev/null +++ b/rbfe_tutorial/README.md @@ -0,0 +1,27 @@ +# OpenFE RBFE Tutorial + +This tutorial is a recommended starting place for working with OpenFE. This +tutorial consists of 2 stages: first, there is the command line tutorial, where +you will work with the OpenFE command line interface (CLI) to set up a +simulation campaign, see how to run each simulation with the CLI, and then +gather results from a previously-run simulation into a final table. The second +stage uses a Jupyter notebook to perform the exact same setup as the CLI, but +shows how you have more flexibility when working with the Python interface. + +## Step-by-step + +1. To get an overview of OpenFE, you can view [the slides](https://docs.google.com/presentation/d/12xIu7V-izt-j5nlsPD9IOXih1qm4fPPVwVdulipjSv4/) that were given with + this tutorial at the OMSF workshop in May 2023. + +2. If you haven't already, install OpenFE using [our recommended install + instructions](https://docs.openfree.energy/en/stable/installation.html#installation-with-mambaforge-recommended). + We highly recommend installing with `mamba` over `conda`; there is a huge + gap in performance. + +3. Follow the [CLI tutorial](cli_tutorial.md), which includes downloading the + tutorial materials with the `openfe fetch` command. + +4. Follow the notebook tutorial, running with `jupyter notebook + python_tutorial.ipynb`. The notebook tutorial reproduces the setup stage of + the CLI tutorial, but illustrates how you can customize things using the + Python API that cannot be customized using the CLI.