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Update workflow_tutorial.md
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utf authored Aug 14, 2023
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Expand Up @@ -60,4 +60,4 @@ Because of the distributed design of the MP Software Ecosystem, writing a comple

- All workflow code (`Job`, `Flow `, `Maker`) belongs in `atomate2`
- `InputSet` and `InputGenerator` code belongs in `pymatgen`. However, if you need to create these classes from scratch (i.e., you are working with a code that is not already supported in`pymatgen`), then it is recommended to include them in `atomate2` at first to facilitate rapid iteration. Once mature, they can be moved to `pymatgen` or to a `pymatgen` [addon package](https://pymatgen.org/addons).
- `TaskDocument` schemas should generally be developed in `atomate2` alongside the workflow code. We recommend that you first check emmet to see if there is an existing schema that matches what you need. If so, you can import it. If not, check [`cclib`](https://cclib.github.io/). `cclib` output can be imported via [`atomate2.common.schemas.TaskDocument`](https://github.com/materialsproject/atomate2/blob/main/src/atomate2/common/schemas/cclib.py). If neither code has what you need, then. newschemas should be developed within `atomate2` (or `cclib`).
- `TaskDocument` schemas should generally be developed in `atomate2` alongside the workflow code. We recommend that you first check emmet to see if there is an existing schema that matches what you need. If so, you can import it. If not, check [`cclib`](https://cclib.github.io/). `cclib` output can be imported via [`atomate2.common.schemas.TaskDocument`](https://github.com/materialsproject/atomate2/blob/main/src/atomate2/common/schemas/cclib.py). If neither code has what you need, then new schemas should be developed within `atomate2` (or `cclib`).

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