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Description
For PythonJob, one important step is to set up the environment on the remote computer.
- The Python version (more precisely the protocol of the pickle) should be the same on the local and remote computers.
- The required module for the calculation.
We already provided a function create_conda_env to help user setup the conda env. But there is another simple solution: copy the local environment to the remote computer.
The possible steps:
- create conda env on a remote computer
- check the local python env, and install the same packages on the remote conda env. Exclude some packages: aiida, aiida-workgraph, etc
- check the differences between the local env and remote env, and show the differences to the user.
Final goal: provide a command to do this, e.g., workgraph create-env --name xxx --computer xxx
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