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add worker based execution API example #322

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03ce4f5
add worker-based execution example notebook
atravitz Aug 27, 2026
1ab7664
add example
atravitz Aug 27, 2026
e1c19b5
Merge branch 'main' into feat/add_worker_based_execution
atravitz Aug 27, 2026
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15 changes: 9 additions & 6 deletions environment.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -14,11 +14,14 @@ dependencies:
- pytest-cov
- pytest-xdist
- python
- openfe==1.11.0
- openff-interchange-base != 0.5.1 # https://github.com/openforcefield/openff-interchange/issues/1450
- openfe
# tmp for dev build
- zstandard
- msgpack-python
- pip:
- git+https://github.com/OpenFreeEnergy/openfe_analysis@v0.5.0 # Use conda-forge v0.5 after new openfe release updates pins on openfe-analysis
- git+https://github.com/OpenFreeEnergy/cinnabar@0.6.0 # Use conda-forge v0.6.0 after new openfe release updates pins on cinnabar
- git+https://github.com/OpenFreeEnergy/kartograf@v2.0.0 # Use conda-forge v2.0 after new openfe release updates pins on kartogra
- git+https://github.com/OpenFreeEnergy/konnektor@v0.4.0 # use conda-forge v0.4.0 after openfe conda-forge release
- git+https://github.com/OpenFreeEnergy/Lomap@v3.3.0 # use conda-forge v3.3.0 after openfe conda-forge release
- git+https://github.com/OpenFreeEnergy/openfe@epic/execution_improvements
- git+https://github.com/OpenFreeEnergy/exorcist@main
- git+https://github.com/OpenFreeEnergy/gufe@main


1 change: 1 addition & 0 deletions execution/alchemicalNetwork_mc1_small.json
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