aiida-sssp and aiida-core have confliction on the requirement for click package.

[hongyi-zhao]

Hi,

See the following:

aiida-core 1.1.1 has requirement click==7.0

aiida-sssp 0.1.0 has requirement click~=7.1

So the two packages are incompatible. But if I change the version config in setup.json of aiida-core for this package to the following:

click~=7.1

This problem will disappear, but I still not so clear whether this this intentional revision will compromise the functions.

Regards

[sphuber]

Hi @hongyi-zhao , I am aware of this. This package is brand new and is still under development. For that reason it also doesn't have a release on PyPI yet. What I am building here will depend on aiida-core==1.2.0 which should be released soon. I will make sure to remove the conflicts. Currently aiida-core had to pin click to version 7.0 see this issue

[hongyi-zhao]

@sphuber Strange, when I use the following steps to build conda-based AiiDA environment, the click version==7.1.1. I let cona's SAT resolver to automatically find the dependencies. See the following for detail:

$ pyenv shell anaconda3-2020.02
$ conda create -n aiida aiida-core
$ pyenv shell aiida
$ conda list | grep click
click                     7.1.1                      py_0    defaults

[sphuber]

This is because the change was added in this PR which has not been released yet. So the version you are installing aiida-core==1.1.1 still comes with the newer version of click. The reason we had to pin is because our devops chain is broken, not aiida-core itself.

[hongyi-zhao]

Another strange problem, see my following description:

Based on the above constructed AiiDA environment, I run the this example given here

I've prepared all of the relative tools/plugins. But when I run this example, I meet the following error:

$ python launch_auto-wannier_workflow.py GaAs.xsf 
launched WorkChain<235> for structure AsGa
Use `verdi process list` or `verdi process show 235` to check the progress
$ verdi process show 235
Property     Value
-----------  ------------------------------------------------------------------------------------------------
type         Wannier90BandsWorkChain
state        Excepted <TypeError: seekpath_structure_analysis() takes 1 positional arguments but 2 were given
             >
pk           235

OTOH, I can run this example within the Quantum Mobile successfully.

Any hints for this?

Regards

[sphuber]

This seems to be rather a problem with the Wannier90BandsWorkChain. I am not sure from which package it comes, maybe aiida-wannier90-workflows? Looking in their source code this seems to be the offending line. It reads:

result = seekpath_structure_analysis(self.inputs.structure, seekpath_parameters)

but should read

result = seekpath_structure_analysis(self.inputs.structure, **kwargs)

I have opened an issue on aiida-wannier90-workflows.

[hongyi-zhao]

This similar code also exists in aiida-vasp, see here.

This is correct or not?

Regards

[sphuber]

That shouldn't have the same problem, because they define that function themselves in the same file. They don't depend on the function that ships with aiida-quantumespresso.

[csadorf]

@sphuber This issue can be closed, right?

[sphuber]

I was waiting for aiida-core==1.2.0 to be released (which should be today or tomorrow) and then I will update this to depend on that and fix the dependencies. Anyway, this package will rely on functionality that will ship with v1.2