diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 2c4276b..0ce4272 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -26,9 +26,6 @@ jobs: 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..259b5aa 100644 --- a/devtools/envs/base.yaml +++ b/devtools/envs/base.yaml @@ -9,8 +9,11 @@ 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 + - parmed + - pydantic + - pydantic-units - openff-interchange>=0.3.17 - pytorch @@ -26,6 +29,7 @@ dependencies: - rdkit - matplotlib-base - panel + - openmm # Examples - jupyter @@ -37,7 +41,6 @@ dependencies: - tensorboardX # Dev / Testing - - ambertools - rdkit - uncertainties