diff --git a/.github/workflows/full-stack.yaml b/.github/workflows/full-stack.yaml index 9cefc8f..e6c5342 100644 --- a/.github/workflows/full-stack.yaml +++ b/.github/workflows/full-stack.yaml @@ -45,14 +45,12 @@ jobs: with: repository: openforcefield/openff-qcsubmit path: openff-qcsubmit - fetch-depth: 0 - name: Checkout OpenFF Fragmenter uses: actions/checkout@v7 with: repository: openforcefield/openff-fragmenter path: openff-fragmenter - fetch-depth: 0 - name: Checkout OpenFF Units uses: actions/checkout@v7 @@ -65,7 +63,6 @@ jobs: with: repository: openforcefield/openff-utilities path: openff-utilities - fetch-depth: 0 - name: Set up conda environment uses: mamba-org/setup-micromamba@v3 @@ -80,7 +77,7 @@ jobs: - name: Install most recent development versions run: | - python -m pip install -e \ + python -m uv pip install -e --no-deps \ openff-interchange/ \ openff-interchange/plugins/ \ openff-qcsubmit/ \ diff --git a/devtools/conda-envs/full-stack.yaml b/devtools/conda-envs/full-stack.yaml index a4d8b87..7ce038c 100644 --- a/devtools/conda-envs/full-stack.yaml +++ b/devtools/conda-envs/full-stack.yaml @@ -1,18 +1,18 @@ name: full-stack-tests channels: - - openeye - conda-forge dependencies: - python - - setuptools =81 + - uv + - setuptools - pip - - numpy >=2.4 - - pydantic =2.11.10 - - pint >=0.25 - - openff-toolkit >=0.18 - - ambertools =24.8 # just to help solver + - numpy + - pydantic + - pint + - openff-toolkit-base - openff-fragmenter - - openff-interchange >=0.5.2 + - openff-packmol + - openmm - mdtraj - pymbar - pytest @@ -24,29 +24,25 @@ dependencies: - toml - bson - msgpack-python - - openeye-toolkits >=2025 - - rdkit >=2025.09.5 + - openeye::openeye-toolkits + - rdkit - intermol # Recharge - qcelemental - - qcportal >=0.59 - qcengine - geometric - openff-qcsubmit + - qcportal - qcarchivetesting - qcfractalcompute - - h5py =3.16 - - psi4 =1.9.1 + - h5py + - psi4 - openff-nagl >=0.5 - pytorch =2.8 - pytorch-lightning =2.6.1 - - gromacs >=2024 - # https://github.com/conda-forge/lammps-feedstock/issues/207 - - lammps >=2024.08.29 - - openmpi =4 - - - icu=75 # just to help solver + - gromacs + # lammps