Using atomate and atomate2 in the Same Virtual Environment

Dear atomate and atomate2 Development Team,

I am currently working on a project that involves high-throughput materials science calculations, and I am interested in utilizing both atomate and atomate2 for different parts of my workflow. However, I am concerned about potential conflicts that might arise from installing both packages in the same virtual environment.

Could you please provide guidance on whether it is feasible to install and use both atomate and atomate2 in a single virtual environment? If not, what would be the best practices for managing dependencies and ensuring compatibility?

I appreciate your assistance and look forward to your response.

Best regards,

Hi @hongyi-zhao, there shouldn’t be issues installing both in the same venv. That being said, future workflow development will end up in atomate2, and atomate will not be actively developed

If there are workflows you need from atomate that aren’t present in atomate2, it would be good to post an issue for this on the atomate2 github

I have the following two questions here:

  1. Up to now, have all the workflows in atomate been implemented in atomate2?
  2. If an existing project is developed based on atomate, such as pyGWBSE, how can I smoothly migrate the corresponding code to an implementation based on atomate2?


  1. For the most part, yes. There are some workflows/features that only exist in atomate2 as well

  2. The package developers would have to make the transition on their end unfortunately. However, in this particular example, there are GW workflows in atomate2 (not present in atomate) for:

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But, it’s still WIP currently: