fix code for xps, xas, and update the code resources

[superstar54]

Update codes of plugin XAS and XPS:

• Fix the code
• Update the resources for the builder
• Select xas and xps in the test

[AndresOrtegaGuerrero]

What if you use an extra function ?

def set_component_resources(component, code_info):
    if code_info:  # Ensure code_info is not None or empty
        component.metadata.options.resources = {
            "num_machines": code_info["nodes"],
            "num_mpiprocs_per_machine": code_info["ntasks_per_node"],
            "num_cores_per_mpiproc": code_info["cpus_per_task"],
        }
        if "parallelization" in code_info:
            component.parallelization = orm.Dict(dict=code_info["parallelization"])

and then in update_resources , you call this function ?

[AndresOrtegaGuerrero]

Actually , we are calling these lines plenty of times you can make like this function so it can be called by the other plugins , like ,

def update_resources(builder, codes):
    # Update resources for 'scf.pw'
    scf_pw_code_info = codes.get("pw")
    if scf_pw_code_info:
        set_component_resources(builder.core.scf.pw, scf_pw_code_info)

Then all the plugin can call this "util" function , set_component_resources ?? what do you think ?

[superstar54]

thanks for the suggestions, we can do this for the moment. In the future, we better use the options keyword to set up the resource when creating the builder.

[AndresOrtegaGuerrero]

the thing with options is that is restricted to the workchain and if it has the options, you rather use the override

[superstar54]

I agree that options depends on how the plugin developer writes their WorkChain.

[superstar54]

Thanks for the review. @AndresOrtegaGuerrero . I made the changes as you suggested.
I unselect xas and xps from the test, because they require special settings on the pseudo etc. For the moment, I have decided not to touch this. Will come back to the test in the future.

I tested xas and xps locally, and they work well.

[AndresOrtegaGuerrero]

LGTM!