diff --git a/.github/workflows/full-stack.yaml b/.github/workflows/full-stack.yaml index 2fd6662..1021ade 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@v6 with: repository: openforcefield/openff-fragmenter path: openff-fragmenter - fetch-depth: 0 - name: Checkout OpenFF Units uses: actions/checkout@v6 @@ -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 diff --git a/devtools/conda-envs/full-stack.yaml b/devtools/conda-envs/full-stack.yaml index 34eca62..729a7e8 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 + - setuptools - pip - - numpy >=2.4 - - pydantic >=2,<3,!=2.12 - - pint >=0.25 - - openff-toolkit >=0.18 + - numpy + - pydantic + - pint + - openff-toolkit-base + - openff-interchange-base - openff-fragmenter - - openff-interchange >=0.5 - - openff-packmol >=0.1 + - openff-packmol + - openmm - pymbar - pytest - pytest-randomly @@ -23,25 +23,23 @@ dependencies: - toml - bson - msgpack-python - - openeye-toolkits >=2025 - - rdkit !=2024.03.6,!=2024.09.1 + - openeye::openeye-toolkits + - rdkit - intermol # Recharge - qcelemental - - qcportal >=0.59 - qcengine - geometric - openff-qcsubmit + - qcportal - qcarchivetesting - qcfractalcompute - h5py - - psi4 =1.9 + - psi4 - openff-nagl - - gromacs >=2024 - # https://github.com/conda-forge/lammps-feedstock/issues/207 - - lammps >=2023.08.02 - - openmpi =4 + - gromacs + # lammps