The calculation demo_wannier_calcjob.py can be submitted to HPC and give wannierisation results as expected, which suggestes the setups of computer and codes are correct.
When I run launch_auto-wannier_workflow.py, there is the warning about seekpath_structure_analysis
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/gpfs/share/home/1501110145/software/miniconda3/envs/aiida/lib/python3.8/site-packages/aiida_quantumespresso/workflows/functions/seekpath_structure_analysis.py:7: FutureWarning: This module is deprecated and will be removed soon.
Please use instead the new module:
from aiida_quantumespresso.calculations.functions.seekpath_structure_analysis import seekpath_structure_analysis
Or use the entry point with the factory: CalculationFactory('quantumespresso.seekpath_structure_analysis')
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then I check the process with the command: verdi process report. The error occurs as
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2021-05-01 10:10:27 [9 | REPORT]: [98|Wannier90BandsWorkChain|setup_protocol]: running the workchain with the "testing" protocol
2021-05-01 10:10:27 [10 | REPORT]: [98|Wannier90BandsWorkChain|setup]: workchain controls found in inputs: valence + conduction bands
2021-05-01 10:10:27 [11 | REPORT]: [98|Wannier90BandsWorkChain|run_seekpath]: running seekpath to get primitive structure for: AsGa
2021-05-01 10:10:27 [12 | REPORT]: [98|Wannier90BandsWorkChain|on_except]: Traceback (most recent call last):
File "/gpfs/share/home/1501110145/software/miniconda3/envs/aiida/lib/python3.8/site-packages/plumpy/process_states.py", line 230, in execute
result = self.run_fn(*self.args, **self.kwargs)
File "/gpfs/share/home/1501110145/software/miniconda3/envs/aiida/lib/python3.8/site-packages/aiida/engine/processes/workchains/workchain.py", line 214, in _do_step
finished, stepper_result = self._stepper.step()
File "/gpfs/share/home/1501110145/software/miniconda3/envs/aiida/lib/python3.8/site-packages/plumpy/workchains.py", line 299, in step
finished, result = self._child_stepper.step()
File "/gpfs/share/home/1501110145/software/miniconda3/envs/aiida/lib/python3.8/site-packages/plumpy/workchains.py", line 250, in step
return True, self._fn(self._workchain)
File "/gpfs/share/home/1501110145/software/miniconda3/envs/aiida/lib/python3.8/site-packages/aiida_wannier90_workflows/workflows/bands.py", line 232, in run_seekpath
result = seekpath_structure_analysis(
File "/gpfs/share/home/1501110145/software/miniconda3/envs/aiida/lib/python3.8/site-packages/aiida/engine/processes/functions.py", line 179, in decorated_function
result, _ = run_get_node(*args, **kwargs)
File "/gpfs/share/home/1501110145/software/miniconda3/envs/aiida/lib/python3.8/site-packages/aiida/engine/processes/functions.py", line 121, in run_get_node
inputs = process_class.create_inputs(*args, **kwargs)
File "/gpfs/share/home/1501110145/software/miniconda3/envs/aiida/lib/python3.8/site-packages/aiida/engine/processes/functions.py", line 305, in create_inputs
cls.validate_inputs(*args, **kwargs)
File "/gpfs/share/home/1501110145/software/miniconda3/envs/aiida/lib/python3.8/site-packages/aiida/engine/processes/functions.py", line 300, in validate_inputs
raise TypeError(f'{name}() takes {nparameters} positional arguments but {nargs} were given')
TypeError: seekpath_structure_analysis() takes 1 positional arguments but 2 were given
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It seems that seekpath_structure_analysis() in /gpfs/share/home/1501110145/software/miniconda3/envs/aiida/lib/python3.8/site-packages/aiida_wannier90_workflows/workflows/bands.py has wrong arguments. The bands.py file is from
https://github.com/aiidateam/aiida-wannier90-workflows.
So, it is possible to solve this problem by editing launch_auto-wannier_workflow.py? or one has to go to the source code bands.py to rewrite def run_seekpath(self): starting from line 217 in bands.py?
Another question is that there are very limited adjustable parameters in launch_auto-wannier_workflow.py. It is possible to add more parameters? like spin polarized calculation, SOC and etc
Best,
Zhigang Hu