From 038d5de77a9969d403f1e4a5602e011e5ccbd3a6 Mon Sep 17 00:00:00 2001 From: Alex Ganose Date: Mon, 14 Aug 2023 11:27:30 +0100 Subject: [PATCH] Update workflow_tutorial.md --- docs/dev/workflow_tutorial.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/dev/workflow_tutorial.md b/docs/dev/workflow_tutorial.md index b9383b50f0..cb7d9c2365 100644 --- a/docs/dev/workflow_tutorial.md +++ b/docs/dev/workflow_tutorial.md @@ -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`).