From 7a588d15b3d248d059cc183e71d1917e51f7dafb Mon Sep 17 00:00:00 2001 From: Jeff Wagner Date: Wed, 27 Sep 2023 15:00:39 -0700 Subject: [PATCH 1/6] Update no_openeye.yaml --- devtools/conda-envs/no_openeye.yaml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/devtools/conda-envs/no_openeye.yaml b/devtools/conda-envs/no_openeye.yaml index 1a4901e0..7db723d1 100644 --- a/devtools/conda-envs/no_openeye.yaml +++ b/devtools/conda-envs/no_openeye.yaml @@ -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 @@ -33,7 +33,7 @@ dependencies: - importlib_metadata >=4 # Optional - - forcebalance + - forcebalance >=1.9.6 - openff-fragmenter-base - xtb-python From 5da4d9ee5e8b3c53e571af9cde991a9386144df2 Mon Sep 17 00:00:00 2001 From: Jeff Wagner Date: Wed, 27 Sep 2023 15:01:10 -0700 Subject: [PATCH 2/6] Update test-env.yaml --- devtools/conda-envs/test-env.yaml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/devtools/conda-envs/test-env.yaml b/devtools/conda-envs/test-env.yaml index d92a1ad1..094311c6 100644 --- a/devtools/conda-envs/test-env.yaml +++ b/devtools/conda-envs/test-env.yaml @@ -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 @@ -34,7 +34,7 @@ dependencies: - importlib_metadata >=4 # Optional - - forcebalance + - forcebalance >=1.9.6 - openff-fragmenter-base - xtb-python - openeye-toolkits From a8f817c435d48440f1a1b30b33bf1071ea0b584d Mon Sep 17 00:00:00 2001 From: Jeff Wagner Date: Wed, 27 Sep 2023 15:40:39 -0700 Subject: [PATCH 3/6] remove outdated forcebalance cache access from tests --- openff/bespokefit/tests/conftest.py | 1 - 1 file changed, 1 deletion(-) diff --git a/openff/bespokefit/tests/conftest.py b/openff/bespokefit/tests/conftest.py index bbe624ff..2cba3519 100644 --- a/openff/bespokefit/tests/conftest.py +++ b/openff/bespokefit/tests/conftest.py @@ -92,7 +92,6 @@ def clear_force_balance_caches(): 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() From 13f584ca5acd81d1a7707ae693f6dc986490407b Mon Sep 17 00:00:00 2001 From: Jeffrey Wagner Date: Wed, 27 Sep 2023 16:57:10 -0700 Subject: [PATCH 4/6] remove another reference to forcebalance cache in tests --- openff/bespokefit/tests/conftest.py | 1 - 1 file changed, 1 deletion(-) diff --git a/openff/bespokefit/tests/conftest.py b/openff/bespokefit/tests/conftest.py index 2cba3519..6cf62fbe 100644 --- a/openff/bespokefit/tests/conftest.py +++ b/openff/bespokefit/tests/conftest.py @@ -87,7 +87,6 @@ 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() From 499261ada7aa1942b2d128bca2012be5f0dc8149 Mon Sep 17 00:00:00 2001 From: Jeffrey Wagner Date: Thu, 12 Oct 2023 11:56:56 -0700 Subject: [PATCH 5/6] Add missingoptionaldependencyerror to try/except in fragmenter app.py --- openff/bespokefit/executor/services/fragmenter/app.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/openff/bespokefit/executor/services/fragmenter/app.py b/openff/bespokefit/executor/services/fragmenter/app.py index f37d3338..114bdf6a 100644 --- a/openff/bespokefit/executor/services/fragmenter/app.py +++ b/openff/bespokefit/executor/services/fragmenter/app.py @@ -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 @@ -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( From 480864cf49bc9d5f70e24685b52d258179e41349 Mon Sep 17 00:00:00 2001 From: Jeff Wagner Date: Fri, 13 Oct 2023 10:34:33 -0700 Subject: [PATCH 6/6] Update releasehistory.md --- docs/releasehistory.md | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/docs/releasehistory.md b/docs/releasehistory.md index e1fd52a7..0082f143 100644 --- a/docs/releasehistory.md +++ b/docs/releasehistory.md @@ -9,6 +9,10 @@ Releases follow the ``major.minor.micro`` scheme recommended by +### Bug Fixes +* [#286] - Update for behavior/API changes in ForceBalance 1.9.6 and OFF Tookit 0.14.4. + + ## 0.2.2 / 08-05-2023