FractalClient -> PortalClient

openff/qcsubmit/results/results.py

@@ -144,7 +144,7 @@ def from_datasets(
     @abc.abstractmethod
     def from_server(
         cls: T,
-        client: qcportal.FractalClient,
+        client: qcportal.PortalClient,
         datasets: Union[str, Iterable[str]],
         spec_name: str = "default",
     ) -> T:
@@ -370,7 +370,7 @@ def from_datasets(
     @classmethod
     def from_server(
         cls,
-        client: qcportal.FractalClient,
+        client: qcportal.PortalClient,
         datasets: Union[str, Iterable[str]],
         spec_name: str = "default",
     ) -> "BasicResultCollection":
@@ -481,7 +481,7 @@ def from_datasets(
     @classmethod
     def from_server(
         cls,
-        client: qcportal.FractalClient,
+        client: qcportal.PortalClient,
         datasets: Union[str, Iterable[str]],
         spec_name: str = "default",
     ) -> "OptimizationResultCollection":
@@ -731,7 +731,7 @@ def from_datasets(
     @classmethod
     def from_server(
         cls,
-        client: qcportal.FractalClient,
+        client: qcportal.PortalClient,
         datasets: Union[str, Iterable[str]],
         spec_name: str = "default",
     ) -> "TorsionDriveResultCollection":

openff/qcsubmit/tests/conftest.py

@@ -1,6 +1,6 @@
 import pytest
 from openff.toolkit.topology import Molecule
-from qcportal import FractalClient
+from qcportal import PortalClient
 
 from openff.qcsubmit.results.caching import clear_results_caches
 from openff.qcsubmit.utils import get_data
@@ -10,7 +10,7 @@
 def public_client():
     """Setup a new connection to the public qcarchive client."""
 
-    return FractalClient()
+    return PortalClient()
 
 
 @pytest.fixture(scope="function", autouse=True)

openff/qcsubmit/tests/results/__init__.py

@@ -31,7 +31,7 @@
 from openff.qcsubmit.results.results import _BaseResult
 
 
-class _FractalClient(BaseModel):
+class _PortalClient(BaseModel):
 
     address: str
 
@@ -79,7 +79,7 @@ def mock_basic_result_collection(molecules, monkeypatch) -> BasicResultCollectio
                     basis="sto-3g",
                     molecule=entry.record_id,
                     status=RecordStatusEnum.complete,
-                    client=_FractalClient(address=address),
+                    client=_PortalClient(address=address),
                 ),
                 molecules[address][int(entry.record_id) - 1]
             )
@@ -127,7 +127,7 @@ def mock_optimization_result_collection(
                     final_molecule=ObjectId(entry.record_id),
                     status=RecordStatusEnum.complete,
                     energies=[numpy.random.random()],
-                    client=_FractalClient(address=address),
+                    client=_PortalClient(address=address),
                 ),
                 molecules[address][int(entry.record_id) - 1],
             )
@@ -180,7 +180,7 @@ def mock_torsion_drive_result_collection(
                         )
                     ],
                     status=RecordStatusEnum.complete,
-                    client=_FractalClient(address=address),
+                    client=_PortalClient(address=address),
                     keywords=TDKeywords(dihedrals=[], grid_spacing=[]),
                     final_energy_dict={},
                     optimization_history={},

openff/qcsubmit/tests/results/test_results.py

@@ -7,7 +7,7 @@
 from openff.toolkit.topology import Molecule
 from openff.toolkit.typing.engines.smirnoff import ForceField
 from pydantic import ValidationError
-from qcportal import FractalClient
+from qcportal import PortalClient
 from qcportal.models import Molecule as QCMolecule
 from qcportal.models import (
     ObjectId,
@@ -374,8 +374,8 @@ def mock_query_molecules(*args, **kwargs):
 
         return [qc_molecule]
 
-    monkeypatch.setattr(FractalClient, "query_procedures", mock_query_procedures)
-    monkeypatch.setattr(FractalClient, "query_molecules", mock_query_molecules)
+    monkeypatch.setattr(PortalClient, "query_procedures", mock_query_procedures)
+    monkeypatch.setattr(PortalClient, "query_molecules", mock_query_molecules)
 
     records_and_molecules = collection.to_records()
     assert len(records_and_molecules) == 1
@@ -436,8 +436,8 @@ def mock_query_results(*args, **kwargs):
             )
         ]
 
-    monkeypatch.setattr(FractalClient, "_automodel_request", mock_automodel_request)
-    monkeypatch.setattr(FractalClient, "query_results", mock_query_results)
+    monkeypatch.setattr(PortalClient, "_automodel_request", mock_automodel_request)
+    monkeypatch.setattr(PortalClient, "query_results", mock_query_results)
 
     basic_collection = optimization_result_collection.to_basic_result_collection(
         "hessian"

openff/qcsubmit/tests/test_datasets.py

@@ -690,7 +690,7 @@ def test_dataset_update(dataset_data):
     """
     import qcportal as ptl
     dataset_type, dataset_name, specs = dataset_data
-    client = ptl.FractalClient()
+    client = ptl.PortalClient()
     # set up the dataset
     dataset = dataset_type(dataset_name=dataset_name, dataset_tagline="XXXXXXXX", description="XXXXXXXX")
     assert bool(dataset.metadata.elements) is False

openff/qcsubmit/tests/test_submissions.py

@@ -7,7 +7,7 @@
 import pytest
 from openff.toolkit.topology import Molecule
 from qcengine.testing import has_program
-from qcportal import FractalClient
+from qcportal import PortalClient
 
 from openff.qcsubmit import workflow_components
 from openff.qcsubmit.common_structures import Metadata, MoleculeAttributes, PCMSettings
@@ -38,7 +38,7 @@
 def test_basic_submissions_single_spec(fractal_compute_server, specification):
     """Test submitting a basic dataset to a snowflake server."""
 
-    client = FractalClient(fractal_compute_server)
+    client = PortalClient(fractal_compute_server)
 
     qc_spec, driver = specification
 
@@ -120,7 +120,7 @@ def test_basic_submissions_single_spec(fractal_compute_server, specification):
 def test_basic_submissions_multiple_spec(fractal_compute_server):
     """Test submitting a basic dataset to a snowflake server with multiple qcspecs."""
 
-    client = FractalClient(fractal_compute_server)
+    client = PortalClient(fractal_compute_server)
 
     qc_specs = [{"method": "openff-1.0.0", "basis": "smirnoff", "program": "openmm", "spec_name": "openff"},
                 {"method": "gaff-2.11", "basis": "antechamber", "program": "openmm", "spec_name": "gaff"}]
@@ -198,7 +198,7 @@ def test_basic_submissions_multiple_spec(fractal_compute_server):
 def test_basic_submissions_single_pcm_spec(fractal_compute_server):
     """Test submitting a basic dataset to a snowflake server with pcm water in the specification."""
 
-    client = FractalClient(fractal_compute_server)
+    client = PortalClient(fractal_compute_server)
 
     program = "psi4"
     if not has_program(program):
@@ -285,7 +285,7 @@ def test_adding_specifications(fractal_compute_server):
     2) Adding a spec with the same name as another but with different options
     3) overwrite a spec which was added but never used.
     """
-    client = FractalClient(fractal_compute_server)
+    client = PortalClient(fractal_compute_server)
     mol = Molecule.from_smiles("CO")
     # make a dataset
     factory = OptimizationDatasetFactory()
@@ -346,7 +346,7 @@ def test_adding_compute(fractal_compute_server, dataset_data):
     """
     Test adding new compute to each of the dataset types using none psi4 programs.
     """
-    client = FractalClient(fractal_compute_server)
+    client = PortalClient(fractal_compute_server)
     mol = Molecule.from_smiles("CO")
     factory_type, dataset_type = dataset_data
     # make and clear out the qc specs
@@ -458,7 +458,7 @@ def test_basic_submissions_wavefunction(fractal_compute_server):
     if not has_program("psi4"):
         pytest.skip("Program psi4 not found.")
 
-    client = FractalClient(fractal_compute_server)
+    client = PortalClient(fractal_compute_server)
     molecules = Molecule.from_file(get_data("butane_conformers.pdb"), "pdb")
 
     factory = BasicDatasetFactory(driver="energy")
@@ -529,7 +529,7 @@ def test_optimization_submissions_with_constraints(fractal_compute_server):
     """
     Make sure that the constraints are added to the optimization and enforced.
     """
-    client = FractalClient(fractal_compute_server)
+    client = PortalClient(fractal_compute_server)
     ethane = Molecule.from_file(get_data("ethane.sdf"), "sdf")
     dataset = OptimizationDataset(dataset_name="Test optimizations with constraint", description="Test optimization dataset with constraints", dataset_tagline="Testing optimization datasets")
     # add just mm spec
@@ -569,7 +569,7 @@ def test_optimization_submissions_with_constraints(fractal_compute_server):
 def test_optimization_submissions(fractal_compute_server, specification):
     """Test submitting an Optimization dataset to a snowflake server."""
 
-    client = FractalClient(fractal_compute_server)
+    client = PortalClient(fractal_compute_server)
 
     qc_spec, driver = specification
     program = qc_spec["program"]
@@ -645,7 +645,7 @@ def test_optimization_submissions(fractal_compute_server, specification):
 def test_optimization_submissions_with_pcm(fractal_compute_server):
     """Test submitting an Optimization dataset to a snowflake server with PCM."""
 
-    client = FractalClient(fractal_compute_server)
+    client = PortalClient(fractal_compute_server)
 
     program = "psi4"
     if not has_program(program):
@@ -725,7 +725,7 @@ def test_torsiondrive_scan_keywords(fractal_compute_server):
     Test running torsiondrives with unique keyword settings which overwrite the global grid spacing and scan range.
     """
 
-    client = FractalClient(fractal_compute_server)
+    client = PortalClient(fractal_compute_server)
     molecules = Molecule.from_smiles("CO")
     factory = TorsiondriveDatasetFactory()
     scan_enum = workflow_components.ScanEnumerator()
@@ -763,7 +763,7 @@ def test_torsiondrive_constraints(fractal_compute_server):
     Make sure constraints are correctly passed to optimisations in torsiondrives.
     """
 
-    client = FractalClient(fractal_compute_server)
+    client = PortalClient(fractal_compute_server)
     molecule = Molecule.from_file(get_data("TRP.mol2"))
     dataset = TorsiondriveDataset(dataset_name="Torsiondrive constraints", dataset_tagline="Testing torsiondrive constraints", description="Testing torsiondrive constraints.")
     dataset.clear_qcspecs()
@@ -803,7 +803,7 @@ def test_torsiondrive_submissions(fractal_compute_server, specification):
     Test submitting a torsiondrive dataset and computing it.
     """
 
-    client = FractalClient(fractal_compute_server)
+    client = PortalClient(fractal_compute_server)
 
     qc_spec, driver = specification
     program = qc_spec["program"]
@@ -881,7 +881,7 @@ def test_ignore_errors_all_datasets(fractal_compute_server, factory_type, capsys
     """
     For each dataset make sure that when the basis is not fully covered the dataset raises warning errors, and verbose information
     """
-    client = FractalClient(fractal_compute_server)
+    client = PortalClient(fractal_compute_server)
     # molecule containing boron
     molecule = Molecule.from_smiles("OB(O)C1=CC=CC=C1")
     scan_enum = workflow_components.ScanEnumerator()
@@ -919,7 +919,7 @@ def test_index_not_changed(fractal_compute_server, factory_type):
     """
     factory = factory_type()
     factory.clear_qcspecs()
-    client = FractalClient(fractal_compute_server)
+    client = PortalClient(fractal_compute_server)
     # add only mm specs
     factory.add_qc_spec(method="openff-1.0.0", basis="smirnoff", program="openmm", spec_name="parsley",
                         spec_description="standard parsley spec")
@@ -959,7 +959,7 @@ def test_adding_dataset_entry_fail(fractal_compute_server, factory_type, capsys)
     Make sure that the new entries is not incremented if we can not add a molecule to the server due to a name clash.
     TODO add basic dataset into the testing if the api changes to return an error when adding the same index twice
     """
-    client = FractalClient(fractal_compute_server)
+    client = PortalClient(fractal_compute_server)
     molecule = Molecule.from_smiles("CO")
     molecule.generate_conformers(n_conformers=1)
     factory = factory_type()
@@ -996,7 +996,7 @@ def test_expanding_compute(fractal_compute_server, factory_type):
     """
     Make sure that if we expand the compute of a dataset tasks are generated.
     """
-    client = FractalClient(fractal_compute_server)
+    client = PortalClient(fractal_compute_server)
     molecule = Molecule.from_smiles("CC")
     molecule.generate_conformers(n_conformers=1)
     factory = factory_type()