rowan-python 3.0.8__py3-none-any.whl → 3.0.10__py3-none-any.whl

rowan/__init__.py

@@ -12,6 +12,7 @@ from stjames import (
     Method,
     Mode,
     MultiStageOptSettings,
+    OpenConfSettings,
     OptimizationSettings,
     PBCDFTSettings,
     PeriodicCell,

rowan/workflows/base.py

@@ -25,6 +25,12 @@ logger.setLevel(logging.INFO)
 Mode = stjames.Mode
 Solvent = stjames.Solvent
 MessageType = stjames.MessageType
+Method = stjames.Method
+Task = stjames.Task
+Settings = stjames.Settings
+MultiStageOptSettings = stjames.MultiStageOptSettings
+ETKDGSettings = stjames.ETKDGSettings
+ConformerGenSettings = stjames.conformers.ConformerGenSettings
 
 
 @dataclass(frozen=True, slots=True)

rowan/workflows/bde.py

@@ -90,12 +90,14 @@ def submit_bde_workflow(
         folder_uuid = folder.uuid
     initial_molecule = molecule_to_dict(initial_molecule)
 
-    workflow = stjames.BDEWorkflow(
-        initial_molecule=initial_molecule,
-        mode=mode,
-        atoms=atoms or [],
-        all_CH=all_CH,
-        all_CX=all_CX,
+    workflow = stjames.BDEWorkflow.model_validate(
+        {
+            "initial_molecule": initial_molecule,
+            "mode": mode,
+            "atoms": atoms or [],
+            "all_CH": all_CH,
+            "all_CX": all_CX,
+        }
     )
 
     data = {

rowan/workflows/conformer_search.py

@@ -8,6 +8,13 @@ from ..molecule import Molecule
 from ..types import MoleculeInput, SolventInput
 from ..utils import api_client
 from .base import (
+    ConformerGenSettings,
+    ETKDGSettings,
+    Method,
+    Mode,
+    MultiStageOptSettings,
+    Settings,
+    Task,
     Workflow,
     WorkflowResult,
     molecule_to_dict,
@@ -114,12 +121,68 @@ class ConformerSearchResult(WorkflowResult):
         return self._cache[cache_key]
 
 
+_FINAL_METHOD_TO_MSO_RECIPE: dict[Method, tuple[Method, Method | None]] = {
+    Method.AIMNET2_WB97MD3: (Method.AIMNET2_WB97MD3, None),
+    Method.OMOL25_CONSERVING_S: (Method.OMOL25_CONSERVING_S, None),
+    Method.GFN2_XTB: (Method.GFN2_XTB, None),
+    Method.G_XTB: (Method.GFN2_XTB, Method.G_XTB),
+    Method.R2SCAN3C: (Method.GFN2_XTB, Method.R2SCAN3C),
+}
+
+
+def _mso_for_final_method(
+    final_method: Method,
+    solvent: SolventInput = None,
+    transition_state: bool = False,
+) -> MultiStageOptSettings:
+    """Build a `MultiStageOptSettings` for `final_method` matching tinbergen's
+    conformer-search MSO presets. Falls back to a single opt stage at
+    `final_method` for methods without a named preset.
+
+    `solvent` and `transition_state` are merged into each stage's `Settings`
+    when supplied; the named preset itself is independent of them (mirrors how
+    tinbergen's form keeps the preset dropdown separate from the solvent / TS
+    toggles).
+    """
+    opt_method, sp_method = _FINAL_METHOD_TO_MSO_RECIPE.get(final_method, (final_method, None))
+
+    def _solvent_settings_for(method: Method) -> dict | None:
+        if not solvent:
+            return None
+        return {
+            "solvent": solvent,
+            "model": "alpb" if method in stjames.XTB_METHODS else "cpcm",
+        }
+
+    opt_stage = Settings(
+        method=opt_method,
+        tasks=[Task.OPTIMIZE],
+        mode=Mode.AUTO,
+        solvent_settings=_solvent_settings_for(opt_method),
+        opt_settings={"transition_state": transition_state, "constraints": []},
+    )
+    sp_stage: Settings | None = None
+    if sp_method is not None:
+        sp_stage = Settings(
+            method=sp_method,
+            tasks=[Task.ENERGY],
+            mode=Mode.AUTO,
+            solvent_settings=_solvent_settings_for(sp_method),
+        )
+
+    return MultiStageOptSettings(
+        optimization_settings=[opt_stage],
+        singlepoint_settings=sp_stage,
+    )
+
+
 def submit_conformer_search_workflow(
     initial_molecule: MoleculeInput,
-    conf_gen_settings: stjames.ConformerGenSettings | None = None,
-    final_method: stjames.Method | str = "aimnet2_wb97md3",
+    conf_gen_settings: ConformerGenSettings | None = None,
+    final_method: Method | str = "aimnet2_wb97md3",
     solvent: SolventInput = None,
     transition_state: bool = False,
+    multistage_opt_settings: MultiStageOptSettings | None = None,
     name: str = "Conformer Search Workflow",
     folder_uuid: str | None = None,
     folder: Folder | None = None,
@@ -138,9 +201,16 @@ def submit_conformer_search_workflow(
         - ``LyrebirdSettings``  -- Rowan ML model
         - ``iMTDGCSettings``  -- CREST iMTD-GC metadynamics, more thorough
         - ``MonteCarloMultipleMinimumSettings``  -- MCMM conformer search
-    :param final_method: Method to use for the final optimization.
-    :param solvent: Solvent to use for the final optimization.
-    :param transition_state: Whether to optimize the transition state.
+    :param final_method: Method to use for the final optimization. Ignored if
+        `multistage_opt_settings` is provided.
+    :param solvent: Solvent to use for the final optimization. Ignored if
+        `multistage_opt_settings` is provided.
+    :param transition_state: Whether to optimize the transition state. Ignored
+        if `multistage_opt_settings` is provided.
+    :param multistage_opt_settings: Optimization stages and singlepoint settings
+        for ranking conformers. When provided, takes precedence over
+        `final_method` / `solvent` / `transition_state`. When omitted, an MSO is
+        built from those three params.
     :param name: Name of the workflow.
     :param folder_uuid: UUID of the folder to place the workflow in.
     :param folder: Folder object to store the workflow in.
@@ -155,34 +225,20 @@ def submit_conformer_search_workflow(
     if folder:
         folder_uuid = folder.uuid
     if conf_gen_settings is None:
-        conf_gen_settings = stjames.ETKDGSettings()
+        conf_gen_settings = ETKDGSettings()
 
     mol_dict = molecule_to_dict(initial_molecule)
 
-    if isinstance(final_method, str):
-        final_method = stjames.Method(final_method)
-
-    solvent_model = None
-    if solvent:
-        solvent_model = "alpb" if final_method in stjames.XTB_METHODS else "cpcm"
-
-    opt_settings = stjames.Settings(
-        method=final_method,
-        tasks=["optimize"],
-        mode=stjames.Mode.AUTO,
-        solvent_settings={"solvent": solvent, "model": solvent_model} if solvent else None,
-        opt_settings={"transition_state": transition_state, "constraints": []},
-    )
-
-    msos = stjames.MultiStageOptSettings(
-        mode=stjames.Mode.MANUAL,
-        xtb_preopt=True,
-        optimization_settings=[opt_settings],
-    )
+    if multistage_opt_settings is None:
+        if isinstance(final_method, str):
+            final_method = Method(final_method)
+        multistage_opt_settings = _mso_for_final_method(
+            final_method, solvent=solvent, transition_state=transition_state
+        )
 
     workflow = stjames.ConformerSearchWorkflow(
         initial_molecule=mol_dict,
-        multistage_opt_settings=msos,
+        multistage_opt_settings=multistage_opt_settings,
         conf_gen_settings=conf_gen_settings,
         solvent=solvent,
         transition_state=transition_state,

rowan/workflows/multistage_optimization.py

@@ -1,14 +1,18 @@
 """Multistage optimization workflow - optimize molecules with staged methods."""
 
+from typing import Sequence
+
 import stjames
 
 from ..calculation import Calculation, retrieve_calculation
 from ..folder import Folder
 from ..molecule import Molecule
-from ..types import MoleculeInput, SolventInput
+from ..types import MoleculeInput
 from ..utils import api_client
 from .base import (
-    Mode,
+    Method,
+    Settings,
+    Task,
     Workflow,
     WorkflowResult,
     molecule_to_dict,
@@ -116,10 +120,8 @@ class MultiStageOptResult(WorkflowResult):
 
 def submit_multistage_optimization_workflow(
     initial_molecule: MoleculeInput,
-    mode: Mode = Mode.RAPID,
-    solvent: SolventInput = None,
-    xtb_preopt: bool = True,
-    transition_state: bool = False,
+    optimization_settings: Sequence[Settings] | None = None,
+    singlepoint_settings: Settings | None = None,
     frequencies: bool = False,
     name: str = "Multistage Optimization Workflow",
     folder_uuid: str | None = None,
@@ -131,12 +133,13 @@ def submit_multistage_optimization_workflow(
     """
     Submits a multistage-optimization workflow to the API.
 
+    Defaults to a 3-stage `r2scan_3c//gfn2_xtb//gfn_ff` stack.
+
     :param initial_molecule: Molecule to optimize.
-    :param mode: Mode to run the calculation in.
-    :param solvent: Solvent for the final single-point calculation.
-    :param xtb_preopt: Whether to pre-optimize with xTB.
-    :param transition_state: Whether this is a transition state optimization.
-    :param frequencies: Whether to calculate frequencies.
+    :param optimization_settings: Optimization stages to apply in order.
+    :param singlepoint_settings: Final singlepoint settings, applied after the
+        last optimization stage.
+    :param frequencies: Whether to calculate frequencies on the last optimization step.
     :param name: Name of the workflow.
     :param folder_uuid: UUID of the folder to place the workflow in.
     :param folder: Folder object to store the workflow in.
@@ -152,12 +155,18 @@ def submit_multistage_optimization_workflow(
         folder_uuid = folder.uuid
     mol_dict = molecule_to_dict(initial_molecule)
 
+    if optimization_settings is None:
+        optimization_settings = [
+            Settings(method=Method.GFN_FF, tasks=[Task.OPTIMIZE]),
+            Settings(method=Method.GFN2_XTB, tasks=[Task.OPTIMIZE]),
+        ]
+    if singlepoint_settings is None:
+        singlepoint_settings = Settings(method=Method.R2SCAN3C, tasks=[Task.ENERGY])
+
     workflow = stjames.MultiStageOptWorkflow(
         initial_molecule=mol_dict,
-        mode=mode,
-        solvent=solvent,
-        xtb_preopt=xtb_preopt,
-        transition_state=transition_state,
+        optimization_settings=optimization_settings or (),
+        singlepoint_settings=singlepoint_settings,
         frequencies=frequencies,
     )
 

rowan/workflows/protein_binder_design.py

@@ -101,7 +101,8 @@ class ProteinBinderDesignResult(WorkflowResult):
         """Generated protein binder designs, sorted by quality score."""
         binders: list[ProteinBinder] = []
         for b in self._workflow.generated_binders:
-            scores_dict = getattr(b, "scores", None) or {}
+            raw_scores = getattr(b, "scores", None)
+            scores_dict = raw_scores.model_dump() if raw_scores is not None else {}
             scores = BinderScores(
                 iptm=scores_dict.get("iptm"),
                 design_ptm=scores_dict.get("design_ptm"),

rowan/workflows/redox_potential.py

@@ -122,11 +122,13 @@ def submit_redox_potential_workflow(
         folder_uuid = folder.uuid
     initial_molecule = molecule_to_dict(initial_molecule)
 
-    workflow = stjames.RedoxPotentialWorkflow(
-        initial_molecule=initial_molecule,
-        oxidation=oxidation,
-        reduction=reduction,
-        mode=mode,
+    workflow = stjames.RedoxPotentialWorkflow.model_validate(
+        {
+            "initial_molecule": initial_molecule,
+            "oxidation": oxidation,
+            "reduction": reduction,
+            "mode": mode,
+        }
     )
 
     data = {

rowan/workflows/spin_states.py

@@ -7,11 +7,14 @@ import stjames
 
 from ..calculation import Calculation, retrieve_calculation
 from ..folder import Folder
-from ..types import MoleculeInput, SolventInput
+from ..types import MoleculeInput
 from ..utils import api_client
 from .base import (
     Message,
-    Mode,
+    Method,
+    MultiStageOptSettings,
+    Settings,
+    Task,
     Workflow,
     WorkflowResult,
     molecule_to_dict,
@@ -129,10 +132,7 @@ class SpinStatesResult(WorkflowResult):
 def submit_spin_states_workflow(
     initial_molecule: MoleculeInput,
     states: list[int],
-    mode: Mode = Mode.RAPID,
-    solvent: SolventInput = None,
-    xtb_preopt: bool = True,
-    frequencies: bool = False,
+    multistage_opt_settings: MultiStageOptSettings | None = None,
     name: str = "Spin States Workflow",
     folder_uuid: str | None = None,
     folder: Folder | None = None,
@@ -143,13 +143,14 @@ def submit_spin_states_workflow(
     """
     Submits a spin-states workflow to the API.
 
+    Defaults to a `r2scan_3c//gfn2_xtb` stack. Pass an explicit
+    `MultiStageOptSettings(...)` to override.
+
     :param initial_molecule: Molecule to calculate spin states for.
     :param states: List of multiplicities to calculate
         (e.g., [1, 3, 5] for singlet, triplet, quintet).
-    :param mode: Mode to run the calculation in.
-    :param solvent: Solvent to use for the calculation.
-    :param xtb_preopt: Whether to pre-optimize with xTB.
-    :param frequencies: Whether to calculate frequencies.
+    :param multistage_opt_settings: Optimization stages and singlepoint settings
+        describing the method stack.
     :param name: Name of the workflow.
     :param folder_uuid: UUID of the folder to place the workflow in.
     :param folder: Folder object to store the workflow in.
@@ -170,13 +171,18 @@ def submit_spin_states_workflow(
     for mult in states:
         _validate_multiplicity(mol_dict, mult)
 
+    if multistage_opt_settings is None:
+        multistage_opt_settings = MultiStageOptSettings(
+            optimization_settings=[
+                Settings(method=Method.GFN2_XTB, tasks=[Task.OPTIMIZE]),
+            ],
+            singlepoint_settings=Settings(method=Method.R2SCAN3C, tasks=[Task.ENERGY]),
+        )
+
     workflow = stjames.SpinStatesWorkflow(
         initial_molecule=mol_dict,
         states=states,
-        mode=mode,
-        solvent=solvent,
-        xtb_preopt=xtb_preopt,
-        frequencies=frequencies,
+        multistage_opt_settings=multistage_opt_settings,
     )
 
     data = {

rowan/workflows/strain.py

@@ -129,10 +129,11 @@ def submit_strain_workflow(
     :param harmonic_constraint_spring_constant: Spring constant for harmonic
         constraints (kcal/mol/A). Default 5.0.
     :param constrain_hydrogens: Whether to constrain hydrogen positions. Default False.
-    :param conf_gen_settings: Conformer generation settings. Defaults to ETKDG with
-        max 200 conformers.
+    :param conf_gen_settings: Conformer generation settings. Defaults to
+        OpenConf with max 200 conformers.
     :param multistage_opt_settings: Optimization settings for conformer ranking.
-        Defaults to AIMNet2/wB97M-D3 optimization with CPCMx singlepoint.
+        Defaults to GFN2-xTB optimization in water (ALPB) with a g-xTB singlepoint
+        in water (CPCMx).
     :param name: Name of the workflow.
     :param folder_uuid: UUID of the folder to store the workflow in.
     :param folder: Folder object to store the workflow in.
@@ -152,7 +153,7 @@ def submit_strain_workflow(
         "initial_molecule": initial_molecule,
         "harmonic_constraint_spring_constant": harmonic_constraint_spring_constant,
         "constrain_hydrogens": constrain_hydrogens,
-        "conf_gen_settings": conf_gen_settings or stjames.ETKDGSettings(max_confs=200),
+        "conf_gen_settings": conf_gen_settings or stjames.OpenConfSettings(max_confs=200),
     }
     if multistage_opt_settings is not None:
         workflow_kwargs["multistage_opt_settings"] = multistage_opt_settings

rowan/workflows/tautomer_search.py

@@ -11,7 +11,6 @@ from ..molecule import Molecule
 from ..utils import api_client
 from .base import (
     Message,
-    Mode,
     MoleculeInput,
     Workflow,
     WorkflowResult,
@@ -105,7 +104,6 @@ class TautomerResult(WorkflowResult):
 
 def submit_tautomer_search_workflow(
     initial_molecule: MoleculeInput,
-    mode: Mode = Mode.CAREFUL,
     conf_gen_settings: stjames.ConformerGenSettingsUnion | None = None,
     multistage_opt_settings: stjames.MultiStageOptSettings | None = None,
     name: str = "Tautomer Search Workflow",
@@ -119,11 +117,11 @@ def submit_tautomer_search_workflow(
     Submits a tautomer-search workflow to the API.
 
     :param initial_molecule: Molecule to find tautomers for.
-    :param mode: *Deprecated.*
     :param conf_gen_settings: Conformer generation settings. Defaults to ETKDG with
         250 initial conformers, 20 max conformers, and 15 kcal/mol MMFF energy cutoff.
-    :param multistage_opt_settings: Optimization settings for tautomer ranking.
-        Defaults to AIMNet2/wB97M-D3 optimization with CPCMx singlepoint.
+    :param multistage_opt_settings: Optimization stages and singlepoint settings
+        describing the method stack. Defaults to AIMNet2/wB97M-D3 optimization with
+        CPCMx(water) singlepoint.
     :param name: Name of the workflow.
     :param folder_uuid: UUID of the folder to place the workflow in.
     :param folder: Folder object to store the workflow in.
@@ -139,7 +137,7 @@ def submit_tautomer_search_workflow(
         folder_uuid = folder.uuid
     initial_molecule = molecule_to_dict(initial_molecule)
 
-    workflow_kwargs: dict[str, Any] = {"initial_molecule": initial_molecule, "mode": mode}
+    workflow_kwargs: dict[str, Any] = {"initial_molecule": initial_molecule}
     if conf_gen_settings is not None:
         workflow_kwargs["conf_gen_settings"] = conf_gen_settings
     if multistage_opt_settings is not None:

{rowan_python-3.0.8.dist-info → rowan_python-3.0.10.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rowan-python
-Version: 3.0.8
+Version: 3.0.10
 Summary: Rowan Python Library
 Project-URL: Homepage, https://github.com/rowansci/rowan-client
 Project-URL: Bug Tracker, https://github.com/rowansci/rowan-client/issues
@@ -11,7 +11,7 @@ Requires-Dist: httpx
 Requires-Dist: nest-asyncio
 Requires-Dist: rdkit
 Requires-Dist: setuptools
-Requires-Dist: stjames<=0.0.182
+Requires-Dist: stjames>=0.0.183
 Description-Content-Type: text/markdown
 
 # Rowan Python Library

{rowan_python-3.0.8.dist-info → rowan_python-3.0.10.dist-info}/RECORD

@@ -1,4 +1,4 @@
-rowan/__init__.py,sha256=wiEroKH5I6VQ-tiseUcrNGJaS_0soFnYMX0EtpwyLIs,859
+rowan/__init__.py,sha256=TiZEbNQ3amq8QDhBS6JHsQjb19ueHkpy-AgNETZEQxI,881
 rowan/api_keys.py,sha256=TvG5l5MmQ3Qt8Z3Y7jCA_lcrwEHuI7xHy-KLbIdQ8_A,4793
 rowan/calculation.py,sha256=lZZ52DxPsuJWCTzFZXjhauHK6dV0KCUwzoxtmoxSY48,3442
 rowan/config.py,sha256=3cVKHUNzkIPnN2bvx7l5sia7Zc5poXS8lKOJlowXyLA,21088
@@ -16,11 +16,11 @@ rowan/rowan_rdkit/chem_utils.py,sha256=ZWdLziT59Qr5JzjvV789CAyRq0m5JIawsOP4RxUbQ
 rowan/workflows/__init__.py,sha256=CM3GKDTafp6vl79dWqSOvkVfwH1Ty8zuc8yzi65ABxM,4438
 rowan/workflows/admet.py,sha256=0_wIwXXLfHF-3kgGx_1EM1ljjaYHLeEijJ-GbMYxpL8,2904
 rowan/workflows/analogue_docking.py,sha256=LJpbbaug0tZ9Cg-m0b7EgGH5hJ5894fHOC16Wefx7mE,9206
-rowan/workflows/base.py,sha256=eLGyzTc9NpXBGC-FRjsaUwKP6RluWrz0ipDZ4jDY_jc,30103
+rowan/workflows/base.py,sha256=AyV4ZBta4vz0eiOCi9mcDPTbh-30x-11lfKKwcRJdQw,30330
 rowan/workflows/basic_calculation.py,sha256=FKYczKpYaGE-koaHKi2VARmV9Nhqr0lTOx0Jv1RzC7k,10835
 rowan/workflows/batch_docking.py,sha256=u_4hH7OeWkIbXqEm4uWTc3p0u9mpnR8EWqWCw7sVya4,3581
-rowan/workflows/bde.py,sha256=cM8UNBYycwLE5yJeh8DEtX6mW6hghsM6XKEFkbd7Q8g,5551
-rowan/workflows/conformer_search.py,sha256=_uCfGFsUTDyxDc55XTsvMSjs800LyfzBRa4_-9Pjp4g,7690
+rowan/workflows/bde.py,sha256=JJUx2wFJ8yZu0sqIn7Jkm6B6O84WrrpAstCck8c7FLI,5621
+rowan/workflows/conformer_search.py,sha256=rzarx3PKRM2rf9x1F17Jg8ZCed7_3-yEBan4g0b2HK4,9868
 rowan/workflows/constants.py,sha256=el8jWE9gnGTLNWn5_n_V0H362vIRneOqgy7BOQ8CScg,575
 rowan/workflows/descriptors.py,sha256=rGrNca6kA4SzX5BAOjP6rE91MOLTvCWSYKF_LW2Z0y4,2963
 rowan/workflows/docking.py,sha256=wmE7QJu1uDHBDynTT1XesXXAZtpB6xLjZUKsHOQyCcU,7386
@@ -34,24 +34,24 @@ rowan/workflows/irc.py,sha256=BH6s0rJEQ3G5yN5mOOSGfiZCf-i6YZNUgtK2-m-gmdo,7491
 rowan/workflows/macropka.py,sha256=YkXoPiyou6nAoBheES0endsqNdi_kclwlIscTljNuKI,5723
 rowan/workflows/membrane_permeability.py,sha256=oIDmB8qF_K_Kesv7o_FiljAk4dpptEeOjoxtMvl1gSw,4612
 rowan/workflows/msa.py,sha256=V3B1SyWPR8MT306hh9W-T9JTpi_E-XgAIeF9yRQZ7tI,5075
-rowan/workflows/multistage_optimization.py,sha256=HFVx8mnHxG97pDYyL6eOhNGmESqTxaKNgUdwrFpFUJ0,6456
+rowan/workflows/multistage_optimization.py,sha256=9PbLHOXtM2TLCVl_ZY7JH6QCUudHWTn4R14_KsZF-v8,6840
 rowan/workflows/nmr.py,sha256=hergJdsiawKj7iV-jHxDOS03n_EnZcaCIt_ZTl34-JY,5183
 rowan/workflows/pka.py,sha256=TCFSE5HI5JLPslKdbUvJe4IxrVaLExrI_3PnDfXtxTw,8691
 rowan/workflows/pocket_detection.py,sha256=aGHY0puxekp4c4nsNYHcvKCe1fsetygL04BcSvNFvE8,3864
 rowan/workflows/pose_analysis_md.py,sha256=UvotLhWv0_VAkKteZboOutDry7l-Zt1K6_SBx3EXqgM,9530
-rowan/workflows/protein_binder_design.py,sha256=J-9NSbRLdHb6JQRhY_vq43HlHCDCiQqrkOZUCAF-2dk,8604
+rowan/workflows/protein_binder_design.py,sha256=OW4GG1cBWzPhM-2MomSsV99ZzMiivMGZdxim9SmFPw4,8681
 rowan/workflows/protein_cofolding.py,sha256=D2PVwL51H3traml1JDG-9jU3R0E29AdfR9Bk0tLX1Zw,14093
 rowan/workflows/protein_md.py,sha256=_n0IdmTQsunbP1geF-wUjXNMKNYV-ngmAPEMJlj0dkI,7021
 rowan/workflows/rbfe_graph.py,sha256=PLqzBRkxD7tPdBViYJZjgaCP8aA2UXKc9dD4odx5XUo,5788
-rowan/workflows/redox_potential.py,sha256=lg2Djev58oOmBmI4l3eIaGKafkNXMhwo17K2G7kQvjY,5319
+rowan/workflows/redox_potential.py,sha256=SBV1n6RXh4_vVVaEFpJx3iru_3UAOwDNgqOi8K6eHkU,5382
 rowan/workflows/relative_binding_free_energy_perturbation.py,sha256=uxC3Rr63U6GjNa9u2Hurahu48l4rYEz5RQX4hV0D250,13456
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