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

[superstar54]

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

[superstar54]

Hi @agoscinski , I moved this issue to aiida-pythonjob repo, aiidateam/aiida-pythonjob#6.