diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 2c4276b..ee55b64 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -20,15 +20,17 @@ jobs: - name: Run Tests run: | apt update && apt install -y git make - + # setuptools-scm calls git to determine the version; git refuses to + # run in directories owned by a different user (CVE-2022-24765), which + # happens when actions/checkout runs as a different UID than the + # container's root. Mark the workspace as safe to unblock the build. + git config --global --add safe.directory "$GITHUB_WORKSPACE" + make env make lint make test make docs - mamba install --name descent --yes "pydantic <2" "openff-toolkit>=0.9.2" "openff-interchange>=0.3.17" - make test - - name: CodeCov uses: codecov/codecov-action@v4.1.1 with: diff --git a/devtools/envs/base.yaml b/devtools/envs/base.yaml index c8b311c..e5e9fdc 100644 --- a/devtools/envs/base.yaml +++ b/devtools/envs/base.yaml @@ -9,8 +9,10 @@ dependencies: - pip # Core packages - - smee >=0.10.0 - - pydantic-units # TODO: Remove this line once smee deps are updated + - smee-base >=0.10.0 + - msgpack-python + - pydantic + - pydantic-units - openff-interchange>=0.3.17 - pytorch @@ -26,6 +28,7 @@ dependencies: - rdkit - matplotlib-base - panel + - openmm # Examples - jupyter @@ -37,7 +40,6 @@ dependencies: - tensorboardX # Dev / Testing - - ambertools - rdkit - uncertainties