Use Sage 2.2.0 RC1 as default (#307)

* Use Sage 2.2.0 RC1 as default

* Use released 2.2.0

* fix date check

---------

Co-authored-by: Jeff Wagner <jwagnerjpl@gmail.com>

devtools/conda-envs/docs-env.yaml

@@ -20,14 +20,13 @@ dependencies:
   - openff-utilities
   - openff-toolkit-base =0.15
   - openff-interchange  # only needed because openff-toolkit-base
-  - openff-forcefields
+  - openff-forcefields >=2024.04.0
   - openff-qcsubmit >=0.50
   - openmm >=7.6.0
 
     # Optional
   - forcebalance
   - openff-fragmenter-base
-
   - openeye-toolkits
 
     ### Bespoke dependencies

devtools/conda-envs/no_openeye.yaml

@@ -23,6 +23,7 @@ dependencies:
   - openff-utilities
   - openff-toolkit-base =0.15
   - openff-interchange  # only needed because openff-toolkit-base
+  - openff-forcefields >=2024.04.0
   - openff-qcsubmit >=0.50
   - openmm >=7.6.0
 

devtools/conda-envs/test-env.yaml

@@ -23,6 +23,7 @@ dependencies:
   - openff-utilities
   - openff-toolkit-base =0.15
   - openff-interchange  # only needed because openff-toolkit-base
+  - openff-forcefields >=2024.04.0
   - openff-units
   - openff-qcsubmit >=0.50
   - openmm >=7.6.0

docs/getting-started/quick-start.md

@@ -77,7 +77,7 @@ Sometimes bespoke commands will raise `RuntimeError: The gateway could not be re
 by rerunning the command a few times. 
 :::
 
-Here we have specified that we wish to start the fit from the general OpenFF 2.0.0 (Sage) force field, augmenting
+Here we have specified that we wish to start the fit from the general OpenFF 2.2.0 (Sage) force field, augmenting
 it with bespoke parameters generated according to the 
 [default built-in workflow using GFN2-xTB reference data](workflow_chapter). 
 
@@ -197,7 +197,7 @@ from openff.qcsubmit.common_structures import QCSpec
 factory = BespokeWorkflowFactory(
     # Define the starting force field that will be augmented with bespoke 
     # parameters.
-    initial_force_field="openff-2.0.0.offxml",
+    initial_force_field="openff-2.2.0.offxml",
     # Change the level of theory that the reference QC data is generated at
     default_qc_specs=[
         QCSpec(
@@ -216,7 +216,7 @@ Similar to the previous steps, here we override the default
 ["default" QC specification](default_qc_method) to use GFN2-xTB. If we had Psi4
 installed, we could remove the `default_qc_specs` argument and the factory would instead use our mainline
 [fitting QC method](default_qc_method). 
-The default factory will produce [workflows](workflow_chapter) that augment the OpenFF 2.0.0 force field 
+The default factory will produce [workflows](workflow_chapter) that augment the OpenFF 2.2.0 force field
 with bespoke torsion parameters for all non-terminal *rotatable* bonds in the molecule that have been trained 
 to quantum chemical torsion scan data generated for said molecule.
 
@@ -287,7 +287,7 @@ from openff.bespokefit.schema.targets import TorsionProfileTargetSchema
 factory = BespokeWorkflowFactory(
     # Define the starting force field that will be augmented with bespoke 
     # parameters.
-    initial_force_field="openff-2.0.0.offxml",
+    initial_force_field="openff-2.2.0.offxml",
     # Select the underlying optimization engine.
     optimizer=ForceBalanceSchema(
         max_iterations=50, penalty_type="L1"

docs/releasehistory.md

@@ -24,6 +24,9 @@ Releases follow the ``major.minor.micro`` scheme recommended by
 * [#325] - Document issue where `xtb` doesn't respect the `--qc-compute-n-cores` argument and provide workaround. by [@mattwthompson]
 * [#330] - Corrects a reference to Rosemary, which is not released, in the theory section. by [@mattwthompson]
 
+### Behavior changes
+* [#307] - OpenFF 2.2.0 RC1 ("Sage 2.2 RC1") is used as the initial force filed by default (if no other initial force field is specified). by [@mattwthompson]
+
 ### Bug fixes
 * [#320] - Fixes a formatting issue ([#319]) when printing SMILES to summary table. by [@j-wags]
 
@@ -154,6 +157,7 @@ The first major release of bespokefit intended for public use.
 [#279]: https://github.com/openforcefield/openff-bespokefit/pull/279
 [#280]: https://github.com/openforcefield/openff-bespokefit/pull/280
 [#286]: https://github.com/openforcefield/openff-bespokefit/pull/286
+[#307]: https://github.com/openforcefield/openff-bespokefit/pull/307
 [#320]: https://github.com/openforcefield/openff-bespokefit/pull/320
 [#321]: https://github.com/openforcefield/openff-bespokefit/pull/321
 [#325]: https://github.com/openforcefield/openff-bespokefit/pull/325

docs/users/bespoke-workflows.md

@@ -12,9 +12,9 @@ bespoke fit (represented by the [`BespokeOptimizationSchema`] object), and are u
 
 ## The default workflow
 
-The default workflow is suitable for augmenting a general [SMIRNOFF] force field (currently the[OpenFF 2.0.0] force
+The default workflow is suitable for augmenting a general [SMIRNOFF] force field (currently the [OpenFF 2.2.0] force
 field) with a new bespoke torsion term for each non-terminal rotatable bond in the input molecule, trained to reproduce
-a bespoke one-dimensional quantum chemical torsion scan performed around that bond. 
+a bespoke one-dimensional quantum chemical torsion scan performed around that bond.
 
 [SMIRNOFF]: https://openforcefield.github.io/standards/standards/smirnoff/
 
@@ -127,7 +127,7 @@ Parameter generation also needs an initial force field to use as a starting poin
 should be the filename of a force field in [offxml format]:
 
 ```python
-factory.initial_force_field = "openff-2.0.0.offxml"
+factory.initial_force_field = "openff-2.2.0.offxml"
 ```
 
 [`smirk_settings`]: openff.bespokefit.workflows.bespoke.BespokeWorkflowFactory.smirk_settings
@@ -167,7 +167,7 @@ factory.parameter_hyperparameters = [ProperTorsionHyperparameters()]
 [`Fragmenter`]: openff.fragmenter.fragment.Fragmenter
 [ForceBalance]: https://github.com/leeping/forcebalance
 [`ForceBalanceSchema`]: openff.bespokefit.schema.optimizers.ForceBalanceSchema
-[OpenFF 2.0.0]: https://openforcefield.org/force-fields/force-fields/#sage
+[OpenFF 2.2.0]: https://openforcefield.org/force-fields/force-fields/#sage
 [`BaseOptimizerSchema`]: openff.bespokefit.schema.optimizers.BaseOptimizerSchema
 [offxml format]: https://openforcefield.github.io/standards/standards/smirnoff/
 [`optimizer`]: openff.bespokefit.workflows.bespoke.BespokeWorkflowFactory.optimizer

openff/bespokefit/_tests/cli/executor/test_submit.py

@@ -79,7 +79,7 @@ def test_to_input_schema_mutual_exclusive_args(
             input_schema = _to_input_schema(
                 console,
                 Molecule.from_smiles("CC"),
-                force_field_path="openff-2.0.0.offxml",
+                force_field_path="openff-2.2.0.offxml",
                 target_torsion_smirks=tuple(),
                 default_qc_spec=None,
                 workflow_name=workflow_name,
@@ -107,8 +107,10 @@ def test_to_input_schema(force_field_path):
     assert isinstance(input_schema, BespokeOptimizationSchema)
     assert input_schema.id == "bespoke_task_0"
 
+    # Default to Sage 2.2 if no force field is provided,
+    # but 2019 if Parsley is provided
     assert (
-        "2021-08-16" if force_field_path is None else "2019-10-10"
+        "2024-04-18" if force_field_path is None else "2019-10-10"
     ) in input_schema.initial_force_field
 
 
@@ -206,7 +208,7 @@ def test_submit_multi_molecule(tmpdir):
                 console,
                 input_file_path=[],
                 molecule_smiles=["[Cu+2].[O-]S(=O)(=O)[O-]"],
-                force_field_path="openff-2.0.0.offxml",
+                force_field_path="openff-2.2.0.offxml",
                 target_torsion_smirks=tuple(),
                 default_qc_spec=None,
                 workflow_name="debug",
@@ -231,7 +233,7 @@ def test_submit_invalid_schema(tmpdir):
                 input_file_path,
             ],
             molecule_smiles=[],
-            force_field_path="openff-2.0.0.offxml",
+            force_field_path="openff-2.2.0.offxml",
             target_torsion_smirks=tuple(),
             default_qc_spec=None,
             workflow_name=None,
@@ -276,7 +278,7 @@ def test_submit(tmpdir, file, smiles):
                 rich.get_console(),
                 input_file_path=file,
                 molecule_smiles=smiles,
-                force_field_path="openff-2.0.0.offxml",
+                force_field_path="openff-2.2.0.offxml",
                 target_torsion_smirks=tuple(),
                 default_qc_spec=None,
                 workflow_name="debug",

openff/bespokefit/_tests/cli/test_combine.py

@@ -28,7 +28,7 @@ def test_combine_local_and_tasks(tmpdir, runner, bespoke_optimization_results):
     """
 
     # make some local files to work with
-    for ff_name in ["openff-1.0.0.offxml", "openff-2.0.0.offxml"]:
+    for ff_name in ["openff-1.0.0.offxml", "openff-2.2.0.offxml"]:
         ForceField(ff_name).to_file(ff_name)
 
     settings = current_settings()
@@ -59,7 +59,7 @@ def test_combine_local_and_tasks(tmpdir, runner, bespoke_optimization_results):
                 "--output",
                 "my_ff.offxml",
                 "--ff",
-                "openff-2.0.0.offxml",
+                "openff-2.2.0.offxml",
                 "--ff",
                 "openff-1.0.0.offxml",
                 "--id",

openff/bespokefit/_tests/executor/services/coordinator/test_workers.py

@@ -42,7 +42,7 @@ async def test_process_task(redis_connection, monkeypatch):
     create_task(
         input_schema=BespokeOptimizationSchema(
             smiles="CC",
-            initial_force_field="openff-2.0.0.offxml",
+            initial_force_field="openff-2.2.0.offxml",
             initial_force_field_hash="test_hash",
             target_torsion_smirks=[],
             stages=[

openff/bespokefit/_tests/executor/services/optimizer/test_app.py

@@ -49,7 +49,7 @@ def test_post_optimize(optimizer_client, redis_connection, monkeypatch):
 
     input_schema = BespokeOptimizationSchema(
         smiles="CC",
-        initial_force_field="openff-2.0.0.offxml",
+        initial_force_field="openff-2.2.0.offxml",
         initial_force_field_hash="test_hash",
         target_torsion_smirks=[],
         stages=[

openff/bespokefit/_tests/executor/services/optimizer/test_worker.py

@@ -25,7 +25,7 @@ def test_optimize(monkeypatch, redis_connection):
     input_schema = BespokeOptimizationSchema(
         id="test",
         smiles="CC",
-        initial_force_field="openff-2.0.0.offxml",
+        initial_force_field="openff-2.2.0.offxml",
         initial_force_field_hash="test_hash",
         target_torsion_smirks=[],
         stages=[
@@ -50,7 +50,7 @@ def test_optimize(monkeypatch, redis_connection):
             OptimizationStageResults(
                 provenance={},
                 status="success",
-                refit_force_field=ForceField("openff-2.0.0.offxml").to_string(),
+                refit_force_field=ForceField("openff-2.2.0.offxml").to_string(),
             )
         ],
     )

openff/bespokefit/data/schemas/debug.json

@@ -1,5 +1,5 @@
 {
-  "initial_force_field": "openff-2.0.0.offxml",
+  "initial_force_field": "openff-2.2.0.offxml",
   "optimizer": {
     "type": "ForceBalance",
     "max_iterations": 1,

openff/bespokefit/data/schemas/default.json

@@ -1,5 +1,5 @@
 {
-  "initial_force_field": "openff_unconstrained-2.0.0.offxml",
+  "initial_force_field": "openff_unconstrained-2.2.0.offxml",
   "optimizer": {
     "type": "ForceBalance",
     "max_iterations": 10,
@@ -100,4 +100,4 @@
       "keywords": {}
     }
   ]
-}
+}

openff/bespokefit/workflows/bespoke.py

@@ -75,7 +75,7 @@ class BespokeWorkflowFactory(ClassBase):
     """
 
     initial_force_field: str = Field(
-        "openff_unconstrained-2.0.0.offxml",
+        "openff_unconstrained-2.2.0.offxml",
         description="The name of the unconstrained force field to use as a starting "
         "point for optimization. The force field must be installed with conda/mamba.",
     )