diff --git a/.github/workflows/cookbook_preproc.yaml b/.github/workflows/cookbook_preproc.yaml index 88fc42e52..2a3ad6db8 100644 --- a/.github/workflows/cookbook_preproc.yaml +++ b/.github/workflows/cookbook_preproc.yaml @@ -92,6 +92,7 @@ jobs: uses: mamba-org/setup-micromamba@v2 with: environment-file: devtools/conda-envs/examples_env.yml + cache-downloads: true - name: Pre-process and execute notebooks run: | diff --git a/devtools/conda-envs/examples_env.yml b/devtools/conda-envs/examples_env.yml index 7b0050d8e..3314b2e39 100644 --- a/devtools/conda-envs/examples_env.yml +++ b/devtools/conda-envs/examples_env.yml @@ -3,15 +3,15 @@ channels: - conda-forge dependencies: # Examples - - openff-toolkit-examples>=0.16.9 - - openff-interchange ~=0.4.2 - - openff-nagl + - openff-toolkit-examples =0.18 + - openff-interchange =0.5 + - openff-nagl =0.5 # openff-fragmenter # Runtime - pip - python=3.11 - - jupyterlab>=4 - - ipywidgets>=8 + - jupyterlab + - ipywidgets # Cookbook - gitpython - nbconvert @@ -20,19 +20,20 @@ dependencies: - packaging # Other deps - openff-qcsubmit - - openmmforcefields ~=0.14.2 + - openmmforcefields =0.15 - gromacs >=2021=nompi* - lammps - rich - jax - - parmed - - nglview ~=3.0.6 - - psi4 - # NAGL training dependencies + - parmed >=4.3.1 + - nglview + - psi4 =1.9.1 + - libint =2.9 + # NAGL training dependencies - constraints are just to help solver # hopefully will be replaced by openff-nagl-training in future - - pyarrow - - openff-recharge + - pyarrow =17 + - openff-recharge =0.5.3 - dask-jobqueue - - dgl + - dgl =2.3.0 # torchdata.datapipes was removed in 0.10.0 - torchdata<=0.9.0