diff --git a/devtools/conda-envs/full-stack.yaml b/devtools/conda-envs/full-stack.yaml index 34eca62..588655c 100644 --- a/devtools/conda-envs/full-stack.yaml +++ b/devtools/conda-envs/full-stack.yaml @@ -1,19 +1,19 @@ name: full-stack-tests channels: - - openeye - conda-forge dependencies: - python - - setuptools =81 + - setuptools - pip - numpy >=2.4 - - pydantic >=2,<3,!=2.12 + - pydantic =2.11 - pint >=0.25 - - openff-toolkit >=0.18 - - openff-fragmenter - - openff-interchange >=0.5 - - openff-packmol >=0.1 - - pymbar + - openff-toolkit-base >=0.18 + - openff-fragmenter-base + - openff-interchange-base >=0.5 + - openff-packmol =0.1=pyhc364b38_1 + - openmm + - pymbar =4 - pytest - pytest-randomly - pytest-xdist @@ -23,25 +23,23 @@ dependencies: - toml - bson - msgpack-python - - openeye-toolkits >=2025 - - rdkit !=2024.03.6,!=2024.09.1 + - openeye::openeye-toolkits >=2025 + - rdkit >=2026.03.2 - intermol # Recharge - qcelemental - - qcportal >=0.59 - qcengine - geometric - - openff-qcsubmit + - openff-qcsubmit >=0.57 + - qcportal >=0.63 - 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