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18ee6f2
Add universal_simple_to_aiida
GeigerJ2 Mar 14, 2025
df41384
Add universal_qe_to_aiida
GeigerJ2 Mar 14, 2025
ae7a1de
Add CI setup to include AiiDA
GeigerJ2 Mar 14, 2025
ca37531
Changes to quantum_espresso_workflow.py
GeigerJ2 Mar 14, 2025
b7fe9e2
Update .github/workflows/aiida.yml
jan-janssen Mar 14, 2025
375e15e
Merge branch 'main' into aiida-pythonjob
jan-janssen Mar 14, 2025
324a408
Merge branch 'main' into aiida-pythonjob
jan-janssen Mar 14, 2025
a5b5098
Update quantum_espresso_workflow.py
jan-janssen Mar 14, 2025
e3a22b7
Fix `aiida_to_jobflow_simple`
GeigerJ2 Mar 15, 2025
568c7cc
Fix `aiida_to_pyiron_base_simple`
GeigerJ2 Mar 15, 2025
437a661
Add gitignore
GeigerJ2 Mar 15, 2025
02b60ff
Make AiiDA WG construction for QE WF a helper function.
GeigerJ2 Mar 17, 2025
a6e9045
Add aiida_to_jobflow_qe.ipynb. Still some KeyError occurring.
GeigerJ2 Mar 17, 2025
275e9f2
Merge remote-tracking branch 'upstream/main' into aiida-pythonjob
GeigerJ2 Mar 17, 2025
2ecc1f9
Introduce `workflow_json_filename` variable
GeigerJ2 Mar 17, 2025
cc52f6e
Add `jobflow_to_aiida_simple.ipynb`
GeigerJ2 Mar 17, 2025
c1a30dc
Set WG version to latest commit on main.
GeigerJ2 Mar 17, 2025
707694f
Add `verdi presto` profile setup to `aiida.yml`
GeigerJ2 Mar 17, 2025
d14048b
Fix aiida.yml
GeigerJ2 Mar 17, 2025
1d911ae
Add AiiDA profile creation to pyiron and jobflow CI YAML.
GeigerJ2 Mar 17, 2025
5941621
Update jobflow.yml
jan-janssen Mar 17, 2025
ae86016
Update pyiron.yml
jan-janssen Mar 17, 2025
533825e
Fix `nodes` in JSON file created by AiiDA QE WF. Next debug jobflow run.
GeigerJ2 Mar 17, 2025
7b6b3cf
Found bug in WorkGraph. Continue now with task order.
GeigerJ2 Mar 17, 2025
5a8a66c
Tasks are now in same order. Just need to add links.
GeigerJ2 Mar 18, 2025
a55574d
Manual AiiDA WG creation now seems fixed.
GeigerJ2 Mar 18, 2025
9a5585b
Current WG working version
GeigerJ2 Mar 18, 2025
0295262
Adding python files used for being able to enter debugger. Remove onc…
GeigerJ2 Mar 20, 2025
37a6279
Add intermediate JSON files of universal workflow reprs for debugging.
GeigerJ2 Mar 20, 2025
6e33244
Bump WorkGraph to latest and fix a couple of issues
superstar54 Mar 20, 2025
587235f
All AiiDA notebooks should be there.
GeigerJ2 Mar 21, 2025
6be97b8
Set aiida-workgraph version in `environment.yaml`
GeigerJ2 Mar 21, 2025
c144821
Fix load_profile
GeigerJ2 Mar 21, 2025
9c05728
Fix typos in CI YAML files
GeigerJ2 Mar 21, 2025
a1d6e4b
Cleaan up quantum_espresso_workflow.py
GeigerJ2 Mar 21, 2025
2c250a8
Add upterm to connect to Runner to debug AiiDA
GeigerJ2 Mar 21, 2025
df5177c
Merge branch 'main' into aiida-pythonjob
jan-janssen Mar 21, 2025
0d31b77
Merge branch 'main' into aiida-pythonjob
jan-janssen Mar 21, 2025
f4443b4
Update .github/workflows/aiida.yml
jan-janssen Mar 21, 2025
d8bf13d
Update .github/workflows/aiida.yml
jan-janssen Mar 21, 2025
34eb703
Fix load_profile and remove upterm
GeigerJ2 Mar 21, 2025
e82e7e1
Add pyiron_base_to_aiida_simple.ipynb
GeigerJ2 Mar 21, 2025
af7ea44
Start cleaning up repo.
GeigerJ2 Mar 21, 2025
e21cdf0
Only need to fix pyiron_base_to_aiida_qe.ipynb
GeigerJ2 Mar 21, 2025
76cd86a
Adapt `workflow_json_filename`s
GeigerJ2 Mar 21, 2025
701efb7
Latest file versions. Should we use nbstripout?
GeigerJ2 Mar 21, 2025
f0d3faf
Fix universal_qe_to_aiida.ipynb
GeigerJ2 Mar 21, 2025
abfba34
Comment out last cell of pyiron_base_to_aiida_qe.ipynb
GeigerJ2 Mar 21, 2025
56b98a1
Uncomment last cell so that CI doesn't seem successfull even though t…
GeigerJ2 Mar 21, 2025
a5faaaa
Update pyiron_base.py
jan-janssen Mar 21, 2025
09844b3
Update pyiron_base.py
jan-janssen Mar 21, 2025
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Original file line number Diff line number Diff line change
Expand Up @@ -154,7 +154,7 @@ def _get_edges_dict(edges_lst, nodes_dict, connection_dict, lookup_dict):
"target": target,
"targetHandle": target_handle,
"source": connection_dict[output_name],
"sourceHandle": output._list_index, # check for list index
"sourceHandle": f"s_{output._list_index}", # check for list index
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Doesn't this apply for all the tasks, rather than just the generate_structures one? 🤔

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Yes, all lists

})
else:
edges_dict_lst.append({
Expand Down Expand Up @@ -221,6 +221,6 @@ def write_workflow_json(delayed_object, file_name="workflow.json"):
nodes_store_dict[k] = v.tolist()
else:
nodes_store_dict[k] = v

with open(file_name, "w") as f:
json.dump({"nodes": nodes_store_dict, "edges": edges_new_lst}, f)
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