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.github/workflows/pythonapp.yml:11
- Upgrading to Python 3.12 may impact dependency compatibility; please verify that all project dependencies support this version to avoid runtime issues.
- name: Set up Python 3.12
.github/workflows/pythonapp.yml:27
- Switching openmm installation from conda to pip in a conda-activated environment could lead to dependency conflicts; confirm that the pip version of openmm meets your environment requirements.
pip install openmm
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trying to make the .github workflow run
PR Checklist
black .)isort .)flake8and try to resolve all the issues (work in progress!)