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command line to copy/create conda env on a remote computer #6

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superstar54 opened this issue Dec 3, 2024 · 0 comments
Open

command line to copy/create conda env on a remote computer #6

superstar54 opened this issue Dec 3, 2024 · 0 comments
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@superstar54
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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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