diff --git a/devtools/conda-envs/examples_env.yml b/devtools/conda-envs/examples_env.yml index aad6f45fd..7b0050d8e 100644 --- a/devtools/conda-envs/examples_env.yml +++ b/devtools/conda-envs/examples_env.yml @@ -2,6 +2,12 @@ name: openff-docs-examples channels: - conda-forge dependencies: + # Examples + - openff-toolkit-examples>=0.16.9 + - openff-interchange ~=0.4.2 + - openff-nagl + # openff-fragmenter + # Runtime - pip - python=3.11 - jupyterlab>=4 @@ -12,11 +18,7 @@ dependencies: - nbformat - requests - packaging - # Examples - - openff-toolkit-examples>=0.16.8 - - openff-interchange ~=0.4.2 - - openff-nagl - # - openff-fragmenter + # Other deps - openff-qcsubmit - openmmforcefields ~=0.14.2 - gromacs >=2021=nompi* @@ -26,15 +28,11 @@ dependencies: - parmed - nglview ~=3.0.6 - psi4 - # openff-nagl optional training deps - - pyarrow - - dgl - - openff-recharge - # torchdata.datapipes was removed in 0.10.0 - - torchdata<=0.9.0 # NAGL training dependencies # hopefully will be replaced by openff-nagl-training in future - pyarrow - openff-recharge - dask-jobqueue - dgl + # torchdata.datapipes was removed in 0.10.0 + - torchdata<=0.9.0 diff --git a/source/_ext/cookbook/globals_.py b/source/_ext/cookbook/globals_.py index f3c071021..6553519df 100644 --- a/source/_ext/cookbook/globals_.py +++ b/source/_ext/cookbook/globals_.py @@ -92,9 +92,7 @@ """ # ".*/experimental/.*", -OPTIONAL_NOTEBOOKS: list[str] = [ - "openforcefield/openff-toolkit/external/swap_amber_parameters/swap_existing_ligand_parameters.ipynb", -] +OPTIONAL_NOTEBOOKS: list[str] = [] """ Notebooks whose execution failure will not cause notebook processing to fail.