[GeigerJ2]

Replace the workgraph adapter with generated @task/@graph source lowered to GraphIR; export GraphIR back to PWD. Static DAGs only. Pin aiida-core to current main.

[jan-janssen]

@GeigerJ2 I fixed the pip installation, by adding it to the conda environment.

There are still parts in the notebooks which need to be updated:

Traceback (most recent call last):
  File "/home/runner/miniconda3/envs/test/bin/papermill", line 10, in <module>
    sys.exit(papermill())
             ^^^^^^^^^^^
  File "/home/runner/miniconda3/envs/test/lib/python3.12/site-packages/click/core.py", line 1161, in __call__
    return self.main(*args, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/runner/miniconda3/envs/test/lib/python3.12/site-packages/click/core.py", line 1082, in main
    rv = self.invoke(ctx)
         ^^^^^^^^^^^^^^^^
  File "/home/runner/miniconda3/envs/test/lib/python3.12/site-packages/click/core.py", line 1443, in invoke
    return ctx.invoke(self.callback, **ctx.params)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/runner/miniconda3/envs/test/lib/python3.12/site-packages/click/core.py", line 788, in invoke
    return __callback(*args, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/runner/miniconda3/envs/test/lib/python3.12/site-packages/click/decorators.py", line 33, in new_func
    return f(get_current_context(), *args, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/runner/miniconda3/envs/test/lib/python3.12/site-packages/papermill/cli.py", line 235, in papermill
    execute_notebook(
  File "/home/runner/miniconda3/envs/test/lib/python3.12/site-packages/papermill/execute.py", line 131, in execute_notebook
    raise_for_execution_errors(nb, output_path)
  File "/home/runner/miniconda3/envs/test/lib/python3.12/site-packages/papermill/execute.py", line 251, in raise_for_execution_errors
    raise error
papermill.exceptions.PapermillExecutionError: 
---------------------------------------------------------------------------
Exception encountered at "In [9]":
---------------------------------------------------------------------------
AttributeError                            Traceback (most recent call last)
Cell In[9], line 1
----> 1 wg.run()
AttributeError: 'GraphHandle' object has no attribute 'run'

[GeigerJ2]

Cheers @jan-janssen, thanks for adding the commit on top! This is still very vibey, yes, wg.run should not be there anymore... 😅

[codecov]

Codecov Report

❌ Patch coverage is 82.93651% with 43 lines in your changes missing coverage. Please review.

Files with missing lines	Patch %	Lines
src/python_workflow_definition/aiida.py	82.93%	43 Missing ⚠️

📢 Thoughts on this report? Let us know!

[jan-janssen]

@GeigerJ2 looks great to me. Once an official core version is released I am happy to merge this, I am a bit reluctant to bind to the main branch as that might change in the future and break our tests.