Unique names for gathered outputs int shell tasks

[agoscinski]

from aiida_workgraph import WorkGraph
from aiida import load_profile
load_profile()

script_content = """#!/bin/bash
echo "content" > file
"""
from pathlib import Path
script_path = Path("script.sh")
script_path.write_text(script_content)
script = str(script_path.resolve())
# chmod u+x

wg = WorkGraph(name="gather_problem")
date_task1 = wg.add_task("ShellJob", command=script, outputs=["file"])
date_task2 = wg.add_task("ShellJob", command=script, outputs=["file"])


analyze_content = """#!/bin/bash
echo "content" > analyze
"""
analyze_path = Path("analyze.sh")
analyze_path.write_text(analyze_content)
analyze = str(analyze_path.resolve())
# chmod u+x

analyze_task_gather = wg.add_task("ShellJob", command=analyze,
                    #arguments=["--op=SOMEARG SO", "{arg1}", "{arg2}"], # WORKS
                    #arguments="--op=SOMEARG {arg1} {arg2}", # WORKS
                    command="bash",
                    arguments="script.sh --op={arg1} {arg2}", # WORKS?
                    #arguments=["--op=SOMEARG {arg1} {arg2}"], # WORKS NOT
                    #arguments=["--op={arg1}", "{arg2}"], # WORKS
                    nodes={"arg1": date_task1.outputs.file,
                           "arg2": date_task2.outputs.file})
                    
wg.run()

Raise error somewhere in aiida

I think aiida-shell/aiida-core should raise an error when seeing this and we should then reraise to make the user aware

Support environment variables user can give unique names

The user needs to do scripts like this

script_content = """#!/bin/bash
echo "content" > file_${SIROCCO_CURRENT_DATE}

We could just introduce environments in prepend text

    metadata={
        'options': {
            'prepend_text': 'export SIROCCO_DATE=...'
        }
    }
)

Extending to any sirocco coordinate specified the user

Support something like this SIROCCO_COORDINATE_{USER_PARAM}