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AiiDA scheduler plugins that allow for `conda run`.

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AiiDA scheduler plugins that allow for conda run.

Currently, as of aiida-core v2.0.1, it is impossible to set up a Computer + Code which can run, for example:

conda run --name myenv mpirun -np 4 pw.x -i

since, (a) a code can only specify a remote_abs_path and (b) only a computer can specify the mpirun_command.

This is really the only way to run a code which is not in the Conda base environment, since conda activate myenv (which could perhaps be added to prepend_text) fails when run in a script.

These scheduler plugins subclass the built-in scheduler subclasses, and overrides the _get_run_line method and:

  1. Raises a NotImplementedError if len(codes_info) != 1 or codes_run_mode != CodeRunMode.SERIAL (i.e. only one code is supported).
  2. Loads the code from codes_info[0].code_uuid and retrieves its description
  3. Uses this description to determine the environment name, by finding env=myenv
  4. Appends conda run --name myenv to the run line.


pip install aiida_conda_scheduler
reentry scan  # aiida v1.x only

Then the plugins should show in:

verdi plugin list aiida.schedulers


Use pipx to install the tox and pre-commit command tools.

git clone .
cd aiida-conda-scheduler
pre-commit run --all

For aiida-core v1, use e.g.

tox -e py38-v1




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