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Add AiiDA infrastructure - #11

Merged

jan-janssen merged 51 commits into

pythonworkflow:mainfrom

GeigerJ2:aiida-pythonjob

Mar 21, 2025

Merged

Add AiiDA infrastructure#11
jan-janssen merged 51 commits into
pythonworkflow:mainfrom
GeigerJ2:aiida-pythonjob

Commits on Mar 14, 2025
- Add universal_simple_to_aiida
  GeigerJ2
  committed
  18ee6f2
- Add universal_qe_to_aiida
  GeigerJ2
  committed
  df41384
- Add CI setup to include AiiDA
  GeigerJ2
  committed
  ae7a1de
- Changes to quantum_espresso_workflow.py
  GeigerJ2
  committed
  ca37531
- Update .github/workflows/aiida.yml
  jan-janssen
  authored
  b7fe9e2
- Merge branch 'main' into aiida-pythonjob
  jan-janssen
  authored
  375e15e
- Merge branch 'main' into aiida-pythonjob
  jan-janssen
  authored
  324a408
- Update quantum_espresso_workflow.py
  jan-janssen
  authored
  a5b5098
Commits on Mar 15, 2025
- Fix `aiida_to_jobflow_simple`
  GeigerJ2
  committed
  e3a22b7
- Fix `aiida_to_pyiron_base_simple`
  GeigerJ2
  committed
  568c7cc
- Add gitignore
  GeigerJ2
  committed
  437a661
Commits on Mar 17, 2025
- Make AiiDA WG construction for QE WF a helper function.
  GeigerJ2
  committed
  02b60ff
- Add aiida_to_jobflow_qe.ipynb. Still some KeyError occurring.
  GeigerJ2
  committed
  a6e9045
- Merge remote-tracking branch 'upstream/main' into aiida-pythonjob
  GeigerJ2
  committed
  275e9f2
- Introduce `workflow_json_filename` variable
  GeigerJ2
  committed
  2ecc1f9
- Add `jobflow_to_aiida_simple.ipynb`
  GeigerJ2
  committed
  cc52f6e
- Set WG version to latest commit on main.
  GeigerJ2
  committed
  c1a30dc
- Add `verdi presto` profile setup to `aiida.yml`
  GeigerJ2
  committed
  707694f
- Fix aiida.yml
  GeigerJ2
  committed
  d14048b
- Add AiiDA profile creation to pyiron and jobflow CI YAML.
  GeigerJ2
  committed
  1d911ae
- Update jobflow.yml
  jan-janssen
  authored
  5941621
- Update pyiron.yml
  jan-janssen
  authored
  ae86016
- Fix `nodes` in JSON file created by AiiDA QE WF. Next debug jobflow run.
  GeigerJ2
  committed
  533825e
- Found bug in WorkGraph. Continue now with task order.
  GeigerJ2
  committed
  7b6b3cf
Commits on Mar 18, 2025
- Tasks are now in same order. Just need to add links.
  GeigerJ2
  committed
  5a8a66c
- Manual AiiDA WG creation now seems fixed.
  GeigerJ2
  committed
  a55574d
- Current WG working version
  GeigerJ2
  committed
  9a5585b
Commits on Mar 20, 2025
Commits on Mar 21, 2025
- All AiiDA notebooks should be there.
  GeigerJ2
  committed
  587235f
- Set aiida-workgraph version in `environment.yaml`
  GeigerJ2
  committed
  6be97b8
- Fix load_profile
  GeigerJ2
  committed
  c144821
- Fix typos in CI YAML files
  GeigerJ2
  committed
  9c05728
- Cleaan up quantum_espresso_workflow.py
  GeigerJ2
  committed
  a1d6e4b
- Add upterm to connect to Runner to debug AiiDA
  GeigerJ2
  committed
  2c250a8
- Merge branch 'main' into aiida-pythonjob
  jan-janssen
  authored
  df5177c
- Merge branch 'main' into aiida-pythonjob
  jan-janssen
  authored
  0d31b77
- Update .github/workflows/aiida.yml
  jan-janssen
  authored
  f4443b4
- Update .github/workflows/aiida.yml
  jan-janssen
  authored
  d8bf13d
- Fix load_profile and remove upterm
  GeigerJ2
  committed
  34eb703
- Add pyiron_base_to_aiida_simple.ipynb
  GeigerJ2
  committed
  e82e7e1
- Start cleaning up repo.
  GeigerJ2
  committed
  af7ea44
- Only need to fix pyiron_base_to_aiida_qe.ipynb
  GeigerJ2
  committed
  e21cdf0
- Adapt `workflow_json_filename`s
  GeigerJ2
  committed
  76cd86a
- Latest file versions. Should we use nbstripout?
  GeigerJ2
  committed
  701efb7
- Fix universal_qe_to_aiida.ipynb
  GeigerJ2
  committed
  f0d3faf
- Comment out last cell of pyiron_base_to_aiida_qe.ipynb
  GeigerJ2
  committed
  abfba34
- Uncomment last cell so that CI doesn't seem successfull even though the WG run failed.
  GeigerJ2
  committed
  56b98a1
- Update pyiron_base.py
  jan-janssen
  authored
  a5faaaa
- Update pyiron_base.py
  jan-janssen
  authored
  09844b3

Commits

Commits on Mar 14, 2025

Commits on Mar 15, 2025

Commits on Mar 17, 2025

Commits on Mar 18, 2025

Commits on Mar 20, 2025

Commits on Mar 21, 2025