ValueError in EOS workchain excepted

[atztogo]

I got ValueError in running EOS workchain (Excepted). There may exist a problem at the following line:

aiida-common-workflows/aiida_common_workflows/workflows/eos.py

Line 138 in 33d0198

structure = scale_structure(self.inputs.structure, scale_factor)

scale_factor -> orm.Float(scale_factor).

By this, the EOS workchain finished [0].

My environment is as follow:

aiida-common-workflows: 33d0198 (latest master)
aiida-core: v1.6.5 (modified to ignore raising SGE issue #174 in scheduler)
aiida-quantumespresso: 926b785ef (Thu Sep 16 18:08:24 2021 +0200)

My inputs is

inputs = {
    'scale_factors': List(list=[0.98, 1, 1.02]),
    'structure': structure,
    'sub_process_class': 'common_workflows.relax.quantum_espresso',
    'generator_inputs': {
        'engines': {
            'relax': {
                'code': load_code(1435),
                'options': {
                    'resources': {
                        'parallel_env': "mpi*",
                        'tot_num_mpiprocs': 24,
                    }
                }
            }
        },
        'electronic_type': 'insulator',
        'protocol': 'moderate',
        'relax_type': 'none'
    }
}

and the report was

% verdi process report 19741
2021-09-19 05:58:59 [6388 | REPORT]: [19741|EquationOfStateWorkChain|run_init]: 0.98
2021-09-19 05:58:59 [6389 | REPORT]: [19741|EquationOfStateWorkChain|on_except]: Traceback (most recent call last):
  File "/home/togo/.miniconda/envs/demo/lib/python3.8/site-packages/plumpy/process_states.py", line 231, in execute
    result = self.run_fn(*self.args, **self.kwargs)
  File "/home/togo/aiida-demo/aiida-core/aiida/engine/processes/workchains/workchain.py", line 197, in run
    return self._do_step()
  File "/home/togo/aiida-demo/aiida-core/aiida/engine/processes/workchains/workchain.py", line 214, in _do_step
    finished, stepper_result = self._stepper.step()
  File "/home/togo/.miniconda/envs/demo/lib/python3.8/site-packages/plumpy/workchains.py", line 299, in step
    finished, result = self._child_stepper.step()
  File "/home/togo/.miniconda/envs/demo/lib/python3.8/site-packages/plumpy/workchains.py", line 250, in step
    return True, self._fn(self._workchain)
  File "/home/togo/aiida-demo/aiida-common-workflows/aiida_common_workflows/workflows/eos.py", line 154, in run_init
    builder, structure = self.get_sub_workchain_builder(scale_factor)
  File "/home/togo/aiida-demo/aiida-common-workflows/aiida_common_workflows/workflows/eos.py", line 138, in get_sub_workchain_builder
    structure = scale_structure(self.inputs.structure, scale_factor)
  File "/home/togo/aiida-demo/aiida-core/aiida/engine/processes/functions.py", line 179, in decorated_function
    result, _ = run_get_node(*args, **kwargs)
  File "/home/togo/aiida-demo/aiida-core/aiida/engine/processes/functions.py", line 131, in run_get_node
    process = process_class(inputs=inputs, runner=runner)
  File "/home/togo/.miniconda/envs/demo/lib/python3.8/site-packages/plumpy/base/state_machine.py", line 193, in __call__
    inst.transition_to(inst.create_initial_state())
  File "/home/togo/.miniconda/envs/demo/lib/python3.8/site-packages/plumpy/base/state_machine.py", line 335, in transition_to
    self.transition_failed(initial_state_label, label, *sys.exc_info()[1:])
  File "/home/togo/.miniconda/envs/demo/lib/python3.8/site-packages/plumpy/base/state_machine.py", line 351, in transition_failed
    raise exception.with_traceback(trace)
  File "/home/togo/.miniconda/envs/demo/lib/python3.8/site-packages/plumpy/base/state_machine.py", line 320, in transition_to
    self._enter_next_state(new_state)
  File "/home/togo/.miniconda/envs/demo/lib/python3.8/site-packages/plumpy/base/state_machine.py", line 382, in _enter_next_state
    self._fire_state_event(StateEventHook.ENTERING_STATE, next_state)
  File "/home/togo/.miniconda/envs/demo/lib/python3.8/site-packages/plumpy/base/state_machine.py", line 299, in _fire_state_event
    callback(self, hook, state)
  File "/home/togo/.miniconda/envs/demo/lib/python3.8/site-packages/plumpy/processes.py", line 324, in <lambda>
    lambda _s, _h, state: self.on_entering(cast(process_states.State, state)),
  File "/home/togo/aiida-demo/aiida-core/aiida/engine/processes/process.py", line 380, in on_entering
    super().on_entering(state)
  File "/home/togo/.miniconda/envs/demo/lib/python3.8/site-packages/plumpy/processes.py", line 669, in on_entering
    call_with_super_check(self.on_create)
  File "/home/togo/.miniconda/envs/demo/lib/python3.8/site-packages/plumpy/base/utils.py", line 29, in call_with_super_check
    wrapped(*args, **kwargs)
  File "/home/togo/aiida-demo/aiida-core/aiida/engine/processes/process.py", line 370, in on_create
    super().on_create()
  File "/home/togo/.miniconda/envs/demo/lib/python3.8/site-packages/plumpy/base/utils.py", line 16, in wrapper
    wrapped(self, *args, **kwargs)
  File "/home/togo/.miniconda/envs/demo/lib/python3.8/site-packages/plumpy/processes.py", line 726, in on_create
    raise ValueError(result)
ValueError: Error occurred validating port 'inputs.scale_factor': value 'scale_factor' is not of the right type. Got '<class 'float'>', expected '(<class 'aiida.orm.nodes.data.data.Data'>,)'

[sphuber]

@atztogo you are a true bug-hunter! 😄 Looking at the code the problem is with get_scale_factors. If the input scale_factors is defined, it simply returns that value, which in your case is a List of normal floats (as it should). However, it passes the elements straight to scale_structure which expects a Float node. Weird that this was never reported before. I guess this is because you are the first to use scale_factors instead of the scale_increment and scale_count input. I will submit a fix soon.

[atztogo]

Thanks!