diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 85171586..5d36ed18 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -31,7 +31,7 @@ jobs: fail-fast: false matrix: os: ["ubuntu-latest", "macos-latest"] - python-version: ["3.12"] + python-version: ["3.13"] steps: - uses: actions/checkout@v4 diff --git a/environment.yaml b/environment.yaml index 3b9ebb5d..4ca6a022 100644 --- a/environment.yaml +++ b/environment.yaml @@ -13,8 +13,22 @@ dependencies: - pytest - pytest-cov - pytest-xdist - - python - - openfe==1.12.0 - - openff-interchange-base != 0.5.1 # https://github.com/openforcefield/openff-interchange/issues/1450 + - python=3.13 + # - openfe==1.12.0 + + # tmp for dev build until openfe 1.13 is released + - exorcist + - gufe == 1.13.0 + - cinnabar >=0.6.0 + - kartograf ~=2.0 + - konnektor ~=0.5.0 + - openfe-analysis>=0.5.0 + - lomap2>=3.2.1 + - py3dmol + - pygraphviz + - openmmforcefields >=0.15.1 # min needed for https://github.com/openmm/openmmforcefields/pull/414 + - openmmtools >=0.26 # fix to support membrane barostat: https://github.com/choderalab/openmmtools/pull/798 + - plugcli + - pip: - - git+https://github.com/OpenFreeEnergy/konnektor@v0.5.0 # use conda-forge v0.5.0 after openfe conda-forge release + - git+https://github.com/OpenFreeEnergy/openfe@main # use conda-forge v1.13.0 after release