REPO DEPRECATION: In 2024 the FAIR Chemistry team consolidated its various resources to improve release/testing/availability, and the tutorials moved to the fairchem repo. You can find updated documentation on how to use the consolidated resources at https://fair-chem.github.io/
This tutorial was designed for an ACS workshop at the Fall ACS meeting in San Francisco on August 16, 2023. We continue to update it.
The hosted web pages can be found at https://open-catalyst-project.github.io/tutorial/intro.html.
This repo provide a Codespace for running OCP. One checkpoint is available at /home/mambauser/gnoc_oc22_oc20_all_s2ef.pt. This is also in the env var $OCP_S2EF.
Launch jupyter lab from a Terminal in the Codespace like this:
jupyter lab --ServerApp.ip="" --ServerApp.allow_origin=""
in the VS Code terminal. Then you can click on the link in the terminal to open it in a new tab. It is also possible to run the examples in the VSCode browser tool.
A limitation of this is Codespaces does not currently provide GPUs.
There is a Dockerfile at .devcontainer/Dockerfile. You can build it from the root of the repository like this.
docker build -t ocp-tutorial .devcontainer
Note the directions above should work for Windows, Linux and probably older Macs. If you have the newest M1/M2 Silicon architecture you will need to modify the instructions so they work on the Mac Silicon architecture. You need to change the architecture with this command.
docker buildx build --platform linux/amd64 --no-cache -t ocp-tutorial .devcontainer
Then run the image like:
docker run -it --rm -p 8888:8888 -v "${PWD}":/home/mambauser/tutorial ocp-tutorial jupyter-lab --ip=0.0.0.0 --no-browser
Open the url that looks like: http://127.0.0.1:8888/lab?token=...
and browse to the tutorial folder. You can run the notebooks from there.
We welcome and recognize all contributions. You can see a list of current contributors in the contributors tab.
This project is created using the excellent open source Jupyter Book project and the executablebooks/cookiecutter-jupyter-book template.