diff --git a/devtools/conda-envs/full-stack.yaml b/devtools/conda-envs/full-stack.yaml index 34eca62..885c5f4 100644 --- a/devtools/conda-envs/full-stack.yaml +++ b/devtools/conda-envs/full-stack.yaml @@ -7,12 +7,12 @@ dependencies: - setuptools =81 - pip - numpy >=2.4 - - pydantic >=2,<3,!=2.12 + - pydantic =2.11.10 - pint >=0.25 - openff-toolkit >=0.18 + - ambertools =24.8 # just to help solver - openff-fragmenter - - openff-interchange >=0.5 - - openff-packmol >=0.1 + - openff-interchange >=0.5.2 - pymbar - pytest - pytest-randomly @@ -24,7 +24,7 @@ dependencies: - bson - msgpack-python - openeye-toolkits >=2025 - - rdkit !=2024.03.6,!=2024.09.1 + - rdkit >=2025.09.5 - intermol # Recharge @@ -36,12 +36,16 @@ dependencies: - openff-qcsubmit - qcarchivetesting - qcfractalcompute - - h5py - - psi4 =1.9 + - h5py =3.16 + - psi4 =1.9.1 - - openff-nagl + - openff-nagl >=0.5 + - pytorch =2.8 + - pytorch-lightning =2.6.1 - gromacs >=2024 # https://github.com/conda-forge/lammps-feedstock/issues/207 - - lammps >=2023.08.02 + - lammps >=2024.08.29 - openmpi =4 + + - icu=75 # just to help solver