AttributeError: module 'femto.fe' has no attribute '__version__

[camattelaer]

Hello

I am trying to setup an ABFE calculation using ATM.

The examples provide yaml-based input files, whereas the documentation provides a pure python example. I am trying to run through slurm on a different compute node, but had a little difficulty when trying to convert info from one source to the other.

Currently i have the following yaml files:

ligand_01-atm.yaml.txt
ligand_01-edges.yaml.txt

and tried to execute femto using the cli:

femto atm --config "ligand_01-atm.yaml" \
submit-replicas --slurm-nodes 1 \
--slurm-tasks 4 \
--slurm-gpus-per-task 1 \
--slurm-cpus-per-task 3 \
--slurm-partition "mapo-gpu" \
--slurm-walltime "72:00:00" \
--root-dir "./" \
--output-dir "./outputs-atm" \
--edges "ligand_01-edges.yaml" \
--n-replicas 5 

but this ends up in an immediate error:

  File "/home/camattelaer/Programs/miniforge3/envs/femto/bin/femto", line 10, in <module>
    sys.exit(main())
             ^^^^^^
  File "/home/camattelaer/Programs/miniforge3/envs/femto/lib/python3.12/site-packages/click/core.py", line 1462, in __call__
    return self.main(*args, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/camattelaer/Programs/miniforge3/envs/femto/lib/python3.12/site-packages/click/core.py", line 1383, in main
    rv = self.invoke(ctx)
         ^^^^^^^^^^^^^^^^
  File "/home/camattelaer/Programs/miniforge3/envs/femto/lib/python3.12/site-packages/click/core.py", line 1847, in invoke
    super().invoke(ctx)
  File "/home/camattelaer/Programs/miniforge3/envs/femto/lib/python3.12/site-packages/click/core.py", line 1246, in invoke
    return ctx.invoke(self.callback, **ctx.params)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/camattelaer/Programs/miniforge3/envs/femto/lib/python3.12/site-packages/click/core.py", line 814, in invoke
    return callback(*args, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/camattelaer/Programs/miniforge3/envs/femto/lib/python3.12/site-packages/femto/fe/_cli.py", line 20, in main
    _LOGGER.info(f"Running femto version={femto.fe.__version__}")
                                          ^^^^^^^^^^^^^^^^^^^^
AttributeError: module 'femto.fe' has no attribute '__version__'

Apart from the fact that i might have problems in my input since i am new to femto, this error seems somehow unrelated since it is a basic "version" attribute that seems to be not found?

Kind regards and thanks for any help

Charles-Alexandre