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| ## Task | |
| In the language of Prefect workflow manager, we define a task as *one operation on one input structure* that generates result for **one sample**. For example, [Structure optimization (OPT)](optimize.py) initiates one structure optimization on one structure and return the relaxed structure. | |
| It is possible to chain multiple subtasks into a single, complex task. For example, [Equation of states (EOS)](eos.py) first performs one full relaxed [OPT](optimize.py) task and parallelizes/serializes multiple constrained [OPT](optimize.py) tasks in one call, and returns the equation of state and bulk modulus of the structure. | |
| There are some general tasks that can be reused: | |
| - [Structure optimization (OPT)](optimize.py) | |
| - [Molecular dynamics (MD)](md.py) | |
| - [Equation of states (EOS)](eos.py) | |
| ## Flow | |
| Flow is meant to be used to parallize multiple tasks and be orchestrated for production at scale on high-throughput cluster. | |
| <!-- ## Note on task registration | |
| 1. Use `ast` to parse task classes from the uploaded script. | |
| 2. Add the classes and their supported tasks to the task registry file `registry.yaml`. | |
| 3. Run tests on HF Space to ensure the task is working as expected. | |
| 4. [Push task script to the Space](https://huggingface.co/docs/huggingface_hub/guides/upload) and sync with github repository. | |
| 5. Create task folder in [mlip-arena](https://huggingface.co/datasets/atomind/mlip-arena) HF Dataset. | |
| 6. --> |