Skip to content
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

Update tests to use ForceBalance 1.9.6 and OFFTK 0.14.4 #286

Merged
merged 6 commits into from
Oct 13, 2023
Merged

Update tests to use ForceBalance 1.9.6 and OFFTK 0.14.4 #286

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
6 commits
Select commit Hold shift + click to select a range
7a588d1
Update no_openeye.yaml
j-wags Sep 27, 2023
5da4d9e
Update test-env.yaml
j-wags Sep 27, 2023
a8f817c
remove outdated forcebalance cache access from tests
j-wags Sep 27, 2023
13f584c
remove another reference to forcebalance cache in tests
j-wags Sep 27, 2023
499261a
Add missingoptionaldependencyerror to try/except in fragmenter app.py
j-wags Oct 12, 2023
480864c
Update releasehistory.md
j-wags Oct 13, 2023
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
4 changes: 2 additions & 2 deletions devtools/conda-envs/no_openeye.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -22,7 +22,7 @@ dependencies:
- rdkit >=22
- ambertools >=22
- openff-utilities
- openff-toolkit-base >=0.11,<0.14
- openff-toolkit-base >=0.11
- openff-forcefields
- openff-interchange
- openff-qcsubmit
Expand All @@ -33,7 +33,7 @@ dependencies:
- importlib_metadata >=4

# Optional
- forcebalance
- forcebalance >=1.9.6
- openff-fragmenter-base
- xtb-python

Expand Down
4 changes: 2 additions & 2 deletions devtools/conda-envs/test-env.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -22,7 +22,7 @@ dependencies:
- click-option-group
- rdkit
- openff-utilities
- openff-toolkit-base >=0.11,<0.14
- openff-toolkit-base >=0.11
- openff-forcefields
- openff-interchange
- openff-units
Expand All @@ -34,7 +34,7 @@ dependencies:
- importlib_metadata >=4

# Optional
- forcebalance
- forcebalance >=1.9.6
- openff-fragmenter-base
- xtb-python
- openeye-toolkits
Expand Down
4 changes: 4 additions & 0 deletions docs/releasehistory.md
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -9,6 +9,10 @@ Releases follow the ``major.minor.micro`` scheme recommended by

<!-- ## Since last release -->

### Bug Fixes
* [#286] - Update for behavior/API changes in ForceBalance 1.9.6 and OFF Tookit 0.14.4.


<!-- ## Version / Date DD-MM-YYYY -->

## 0.2.2 / 08-05-2023
Expand Down
3 changes: 2 additions & 1 deletion openff/bespokefit/executor/services/fragmenter/app.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -3,6 +3,7 @@
from fastapi import APIRouter
from fastapi.responses import Response
from openff.fragmenter.fragment import FragmentationResult
from openff.utilities import MissingOptionalDependencyError

from openff.bespokefit.executor.services import current_settings
from openff.bespokefit.executor.services.fragmenter import worker
Expand Down Expand Up @@ -95,7 +96,7 @@ def get_fragment_image(fragmentation_id: str, fragment_id: int) -> Response:
image_width=200,
image_height=200,
)
except ModuleNotFoundError:
except (ModuleNotFoundError, MissingOptionalDependencyError):
from openff.fragmenter.depiction import _rd_render_fragment

svg_content = _rd_render_fragment(
Expand Down
2 changes: 0 additions & 2 deletions openff/bespokefit/tests/conftest.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -87,12 +87,10 @@ def clear_force_balance_caches():
OE_TOOLKIT_CACHE_molecule_conformers,
RDK_TOOLKIT_CACHE_find_smarts_matches,
RDK_TOOLKIT_CACHE_molecule_conformers,
TOOLKIT_CACHE_ChemicalEnvironment_validate,
)

OE_TOOLKIT_CACHE_find_smarts_matches.clear()
RDK_TOOLKIT_CACHE_find_smarts_matches.clear()
TOOLKIT_CACHE_ChemicalEnvironment_validate.clear()
OE_TOOLKIT_CACHE_assign_partial_charges.clear()
AT_TOOLKIT_CACHE_assign_partial_charges.clear()
OE_TOOLKIT_CACHE_molecule_conformers.clear()
Expand Down