Skip to content

Update examples_env.yml for OFFTK 0.16.9 #99

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
Yoshanuikabundi merged 2 commits into from
May 5, 2025
Merged

Update examples_env.yml for OFFTK 0.16.9 #99

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
5251315
Update examples_env.yml for OFFTK 0.16.9
Yoshanuikabundi Apr 30, 2025
5d11f19
No longer skip nonexistent external toolkit notebook
Yoshanuikabundi Apr 30, 2025
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
20 changes: 9 additions & 11 deletions devtools/conda-envs/examples_env.yml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand All @@ -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*
Expand All @@ -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
4 changes: 1 addition & 3 deletions source/_ext/cookbook/globals_.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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.

Expand Down