diff --git a/.binder/environment.yml b/.binder/environment.yml index 7833a54..a8548a9 100644 --- a/.binder/environment.yml +++ b/.binder/environment.yml @@ -3,11 +3,34 @@ channels: - jaimergp/label/unsupported-cudatoolkit-shim - conda-forge dependencies: - # setup + - MDAnalysis + - click + - coverage + - mdtraj + - nbval + - networkx + - nglview + - notebook + - numpy + - openff-forcefields + - openff-toolkit + - openff-toolkit + - openff-toolkit - openmm - openmmforcefields - - openff-toolkit - # CI + - openmmforcefields + - openmmtools + - pip + - pymbar + - python==3.9 + - pytest - pytest + - pytest-cov - pytest-xdist - - nbval + - pytest-xdist + - rdkit + - pip: + - git+https://github.com/OpenFreeEnergy/Lomap@2.0.0-rc + - plugcli + - cyjupyter + - git+https://github.com/OpenFreeEnergy/openfe diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index f745d8c..b6715c2 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -62,4 +62,4 @@ jobs: - name: Run example notebooks run: | - python -m pytest -v setup/ --nbval-lax -n auto --dist loadscope + python -m pytest -v setup/ openmm-rbfe/ --nbval-lax -n auto --dist loadscope