rowan-python 2.1.16__py3-none-any.whl → 3.0.1__py3-none-any.whl

rowan/__init__.py

@@ -1,8 +1,31 @@
 # ruff: noqa
 from . import constants
+from stjames import (
+    Constraint,
+    ConstraintType,
+    Correction,
+    Engine,
+    Method,
+    Mode,
+    OptimizationSettings,
+    Settings,
+    SolventSettings,
+    Task,
+)
+from stjames.optimization.freezing_string_method import (
+    FSMInterpolation,
+    FSMOptimizationCoordinates,
+    FSMSettings,
+)
 
+api_key: str | None = None
+project_uuid: str | None = None
+
+from .calculation import *
 from .folder import *
-from .workflow import *
+from .molecule import *
+from .types import RdkitMol, StJamesMolecule
+from .workflows import *
 from .project import *
 from .protein import *
 from .user import *

rowan/calculation.py

@@ -0,0 +1,112 @@
+"""Calculation results from Rowan workflows."""
+
+from typing import Self
+
+import stjames
+from pydantic import BaseModel, ConfigDict, Field
+
+from .molecule import Molecule
+from .utils import api_client
+
+
+def _parse_molecules(data: list[dict]) -> list[Molecule]:
+    """Parse molecule dicts into Molecule objects."""
+    return [Molecule.from_stjames(stjames.Molecule.model_validate(m)) for m in data]
+
+
+class Calculation(BaseModel):
+    """
+    Rowan calculation result.
+
+    :param uuid: UUID of the calculation.
+    :param name: Name of the calculation.
+    :param status: Status code of the calculation.
+    :param elapsed: Execution time in seconds.
+    :param engine: Compute engine used.
+    :param molecules: Molecules (geometries) from this calculation.
+    """
+
+    uuid: str
+    name: str | None = None
+    status: int | None = None
+    elapsed: float | None = None
+    engine: str | None = None
+    molecules: list[Molecule] = Field(default_factory=list)
+
+    model_config = ConfigDict(arbitrary_types_allowed=True)
+
+    def __repr__(self) -> str:
+        n_mols = len(self.molecules)
+        energy = self.energy
+        e_str = f"{energy:.6f}" if energy is not None else "None"
+        return f"<Calculation energy={e_str} molecules={n_mols} uuid='{self.uuid}'>"
+
+    @property
+    def energy(self) -> float | None:
+        """Energy of the final molecule (Hartree)."""
+        if self.molecules:
+            return self.molecules[-1].energy
+        return None
+
+    @property
+    def molecule(self) -> Molecule | None:
+        """Final molecule geometry."""
+        if self.molecules:
+            return self.molecules[-1]
+        return None
+
+    def refresh(self, in_place: bool = True) -> Self:
+        """
+        Fetch the latest calculation data from the API.
+
+        :param in_place: If True, update this instance in-place. If False, return new instance.
+        :returns: Updated Calculation object.
+        """
+        with api_client() as client:
+            response = client.get(f"/calculation/{self.uuid}/stjames")
+            response.raise_for_status()
+            data = response.json()
+
+        molecules = _parse_molecules(data.get("molecules", []))
+
+        if not in_place:
+            return self.__class__(
+                uuid=self.uuid,
+                name=data.get("name"),
+                status=data.get("status"),
+                elapsed=data.get("elapsed"),
+                engine=data.get("engine"),
+                molecules=molecules,
+            )
+
+        self.name = data.get("name")
+        self.status = data.get("status")
+        self.elapsed = data.get("elapsed")
+        self.engine = data.get("engine")
+        self.molecules = molecules
+        return self
+
+
+def retrieve_calculation(uuid: str) -> Calculation:
+    """
+    Retrieve a calculation from the API by UUID.
+
+    :param uuid: UUID of the calculation to retrieve.
+    :returns: Calculation object with the fetched data.
+    :raises requests.HTTPError: If the API request fails.
+    """
+    with api_client() as client:
+        response = client.get(f"/calculation/{uuid}/stjames")
+        response.raise_for_status()
+        data = response.json()
+
+    molecules = _parse_molecules(data.get("molecules", []))
+
+    return Calculation(
+        uuid=uuid,
+        name=data.get("name"),
+        status=data.get("status"),
+        elapsed=data.get("elapsed"),
+        engine=data.get("engine"),
+        molecules=molecules,
+    )