Upgraded to qcio Generics data structures.

.pre-commit-config.yaml

@@ -18,7 +18,7 @@ repos:
     hooks:
       - id: isort
   - repo: https://github.com/psf/black
-    rev: 23.3.0
+    rev: 24.4.2
     hooks:
       - id: black
   - repo: https://github.com/charliermarsh/ruff-pre-commit

chemcloud/http_client.py

@@ -16,9 +16,10 @@
 import tomli_w
 from qcio.utils import json_dumps
 
-from chemcloud.models import FutureOutput, FutureOutputGroup, QCIOInputs
+from chemcloud.models import FutureOutput, FutureOutputGroup
 
 from .config import Settings, settings
+from .models import QCIOInputsOrList
 
 
 class _RequestsClient:
@@ -280,14 +281,14 @@ def _result_id_to_future_result(self, input_data, result_id):
 
     def compute(
         self,
-        inp_obj: QCIOInputs,
+        inp_obj: QCIOInputsOrList,
         params: Optional[Dict[str, Any]] = None,
     ) -> Union[FutureOutput, FutureOutputGroup]:
         """Submit a computation to ChemCloud"""
         result_id = self._authenticated_request(
             "post",
             "/compute",
-            data=json_dumps(inp_obj),
+            data=json_dumps(inp_obj),  # type: ignore
             params=params or {},
         )
         return self._result_id_to_future_result(inp_obj, result_id)

chemcloud/models.py

@@ -6,25 +6,18 @@
 
 from pydantic import field_validator
 from pydantic.main import BaseModel
-from qcio import (
-    DualProgramInput,
-    FileInput,
-    FileOutput,
-    OptimizationOutput,
-    ProgramFailure,
-    ProgramInput,
-    SinglePointOutput,
-)
+from qcio import DualProgramInput, FileInput, ProgramInput, ProgramOutput
+from typing_extensions import TypeAlias
 
 from .exceptions import TimeoutError
 
 GROUP_ID_PREFIX = "group-"
 
 # Convenience types
-QCIOInputs = Union[ProgramInput, FileInput, DualProgramInput]
-QCIOInputsOrList = Union[QCIOInputs, List[QCIOInputs]]
-QCIOOutputs = Union[FileOutput, SinglePointOutput, OptimizationOutput, ProgramFailure]
-QCIOOutputsOrList = Union[QCIOOutputs, List[QCIOOutputs]]
+QCIOInputs: TypeAlias = Union[ProgramInput, FileInput, DualProgramInput]
+QCIOInputsOrList: TypeAlias = Union[QCIOInputs, List[QCIOInputs]]
+QCIOOutputs: TypeAlias = ProgramOutput
+QCIOOutputsOrList: TypeAlias = Union[QCIOOutputs, List[QCIOOutputs]]
 
 
 class TaskStatus(str, Enum):
@@ -33,6 +26,7 @@ class TaskStatus(str, Enum):
     #: Task state is unknown (assumed pending since you know the id).
     PENDING = "PENDING"
     COMPLETE = "COMPLETE"
+    FAILURE = "FAILURE"
 
 
 class FutureOutputBase(BaseModel, ABC):
@@ -60,7 +54,7 @@ def get(
         self,
         timeout: Optional[float] = None,  # in seconds
         interval: float = 1.0,
-    ) -> QCIOOutputsOrList:
+    ) -> Optional[QCIOOutputsOrList]:
         """Block until a calculation is complete and return the result.
 
         Parameters:
@@ -80,7 +74,13 @@ def get(
 
         start_time = time()
 
-        while not self.result:
+        # self._state check prevents 401 errors from ChemCloud when the job completed
+        # but the server failed to return a result (e.g., due to .program_output not)
+        # being set correctly by qcio/BigChem.
+        # TODO: Make a clearer contract between Server and Client re: states. This got
+        # a bit messy as I switched mimicking celery states to the more simplified setup
+        # I have now. This can be simplified further.
+        while not self.result and self._state not in {"COMPLETE", "FAILURE"}:
             # Calling self.status returns status and sets self.result if task complete
             self.status
             if timeout:

docs/CHANGELOG.md

@@ -6,6 +6,11 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
 
 ## [unreleased]
 
+### Changed
+
+- Upgraded to `qcio` Generics data structures.
+- Upgraded `black` from `^23.0.0` to `^24.0.0`.
+
 ## [0.8.3] - 2023-10-20
 
 ### Changed

examples/energy.py

@@ -1,4 +1,4 @@
-from qcio import Molecule, ProgramInput, SinglePointOutput
+from qcio import Molecule, ProgramInput, ProgramOutput
 
 from chemcloud import CCClient
 
@@ -19,11 +19,15 @@
     calctype="energy",  # Or "gradient" or "hessian"
     keywords={},
 )
-future_result = client.compute("psi4", prog_inp, collect_files=True)
-output: SinglePointOutput = future_result.get()
-# SinglePointOutput object containing all returned data
-print(output.stdout)
-print(output)
+future_result = client.compute("terachem", prog_inp, collect_files=True)
+prog_output: ProgramOutput = future_result.get()
+# ProgramOutput object containing all returned data
+print(prog_output.stdout)
+print(prog_output)
 # The energy value requested
-print(output.return_result)
-print(output.files.keys())
+
+if prog_output.success:
+    print(prog_output.results.energy)
+    print(prog_output.files.keys())
+else:
+    print(prog_output.traceback)

examples/energy_batch.py

@@ -20,6 +20,6 @@
     keywords={},
 )
 future_result = client.compute("psi4", [prog_inp] * 2)
-output = future_result.get()
-# Array of SinglePointOutput objects containing all returned data
-print(output)
+prog_output = future_result.get()
+# Array of ProgramOutput objects containing all returned data
+print(prog_output)

examples/energy_wfn_input.py

@@ -1,4 +1,4 @@
-from qcio import Molecule, ProgramInput, SinglePointOutput
+from qcio import Molecule, ProgramInput, ProgramOutput
 
 from chemcloud import CCClient
 
@@ -23,10 +23,10 @@
     },
 )
 future_result = client.compute("terachem", prog_inp)
-output: SinglePointOutput = future_result.get()
-# SinglePointOutput object containing all returned data
-print(output.stdout)
-print(output)
+prog_output: ProgramOutput = future_result.get()
+# ProgramOutput object containing all returned data
+print(prog_output.stdout)
+print(prog_output)
 # The energy value requested
-print(output.return_result)
-print(output.files.keys())
+print(prog_output.return_result)
+print(prog_output.files.keys())

examples/optimization_batch.py

@@ -16,15 +16,15 @@
 prog_inp = DualProgramInput(
     molecule=water,
     calctype="optimization",
-    keywords={"maxiter": 3},
+    keywords={"maxiter": 25},
     subprogram="psi4",
     subprogram_args={"model": {"method": "b3lyp", "basis": "6-31g"}},
 )
 
 
 # Submit calculation
-future_result = client.compute("geometric", [prog_inp] * 2)
-output = future_result.get()
+future_result = client.compute("geometric", prog_inp)
+prog_output = future_result.get()
 
 # Array of OptimizationOutput objects
-print(output)
+print(prog_output)

examples/parallel_frequency_analysis.py

@@ -1,4 +1,4 @@
-from qcio import DualProgramInput, Molecule, SinglePointOutput
+from qcio import DualProgramInput, Molecule, ProgramOutput
 
 from chemcloud import CCClient
 
@@ -23,10 +23,10 @@
 
 # Submit calculation
 future_result = client.compute("bigchem", prog_inp)
-output: SinglePointOutput = future_result.get()
+prog_output: ProgramOutput = future_result.get()
 
-# SinglePointOutput object containing all returned data
-print(output)
-print(f"Wavenumbers: {output.results.freqs_wavenumber}")
-print(output.results.normal_modes_cartesian)
-print(output.results.gibbs_free_energy)
+# ProgramOutput object containing all returned data
+print(prog_output)
+print(f"Wavenumbers: {prog_output.results.freqs_wavenumber}")
+print(prog_output.results.normal_modes_cartesian)
+print(prog_output.results.gibbs_free_energy)

examples/parallel_hessian.py

@@ -1,4 +1,4 @@
-from qcio import DualProgramInput, Molecule, SinglePointOutput
+from qcio import DualProgramInput, Molecule, ProgramOutput
 
 from chemcloud import CCClient
 
@@ -23,12 +23,12 @@
 
 # Submit calculation
 future_result = client.compute("bigchem", prog_inp)
-output: SinglePointOutput = future_result.get()
+prog_output: ProgramOutput = future_result.get()
 
-# SinglePointOutput object containing all returned data
-print(output)
-print(output.results.hessian)
+# ProgramOutput object containing all returned data
+print(prog_output)
+print(prog_output.results.hessian)
 # Frequency data always included too
-print(f"Wavenumbers: {output.results.freqs_wavenumber}")
-print(output.results.normal_modes_cartesian)
-print(output.results.gibbs_free_energy)
+print(f"Wavenumbers: {prog_output.results.freqs_wavenumber}")
+print(prog_output.results.normal_modes_cartesian)
+print(prog_output.results.gibbs_free_energy)