diff --git a/.github/workflows/lint_trunk.yaml b/.github/workflows/lint_trunk.yaml index 3290f2a..fbc6f1c 100644 --- a/.github/workflows/lint_trunk.yaml +++ b/.github/workflows/lint_trunk.yaml @@ -27,7 +27,7 @@ jobs: cache: 'pip' - name: Extract ruff version from requirements.txt run: | - echo "RUFF_VERSION=$(grep 'ruff==' requirements.txt | sed 's/.*ruff==\(.*\)/\1/')" >> $GITHUB_ENV + echo "RUFF_VERSION=$(grep 'ruff==' pyproject.toml | sed 's/.*ruff==\(.*\)/\1/')" >> $GITHUB_ENV - name: Install ruff run: pip install ruff==${{ env.RUFF_VERSION }} - name: Ruff format diff --git a/models/rfd3/README.md b/models/rfd3/README.md index 217d973..e5a48f1 100644 --- a/models/rfd3/README.md +++ b/models/rfd3/README.md @@ -15,10 +15,11 @@ git clone https://github.com/RosettaCommons/foundry.git \ && source .venv/bin/activate \ && uv pip install -e ".[rfd3]" ``` - + +> [!NOTE] > optionally make installed venv available as ipynb kernel (helpful for running examples in `examples/all.ipynb`) `python -m ipykernel install --user --name=foundry --display-name "foundry"` @@ -26,10 +27,18 @@ git clone https://github.com/RosettaCommons/foundry.git \ ```bash wget http://files.ipd.uw.edu/pub/rfd3/rfd3_foundry_2025_12_01.ckpt ``` +*You can store these weights anywhere you would like, +but if you do not store them in the root directory +you will need to change the `cur_ckpt` variable discussed +later on.* **Setup** ```bash export PROJECT_PATH="$(pwd)/models/rfd3/src:$(pwd)/src:$(pwd)/lib/atomworks/src" +``` +If your virtual environment is not already active you will +also need to run: +``` source .venv/bin/activate ``` @@ -45,12 +54,19 @@ cur_ckpt=rfd3_foundry_2025_12_01.ckpt To run inference ```bash -python ./src/foundry/inference.py out_dir=logs/inference_outs/demo/0 ckpt_path=$cur_ckpt inputs=models/rfd3/docs/demo.json print_config=True dump_trajectories=True +python ./models/rfd3/src/rfd3/run_inference.py out_dir=logs/inference_outs/demo/0 ckpt_path=$cur_ckpt inputs=./models/rfd3/docs/demo.json verbose=True dump_trajectories=True ``` +> [!NOTE] +> This demo will take a very long amount of time if run on a +> CPU instead of a GPU. On a GPU, this should take on the +> order of 10 minutes. + Additional args here are added for verbosity, aligning trajectory structures, printing the config and dumping trajectories are turned off by default. -For full details on how to specify inputs, see the [input specification documentation](./docs/input.md). +The output directory will automatically be created. + +For full details on how to specify inputs, see the [input specification documentation](./docs/input.md). You can also see `models/rfd3/configs/inference_engine/rfdiffusion3.yaml`. ## Further example jsons for different applications