Use get_records_with_cache to cache to_records calls

docs/api.rst

@@ -230,6 +230,7 @@ Utilities
     :nosignatures:
     :toctree: api/generated/
 
+	_CachedPortalClient
 	portal_client_manager
 
 Exceptions
@@ -262,4 +263,4 @@ Exceptions
     PCMSettingError
     InvalidDatasetError
     DatasetRegisterError
-    RecordTypeError
+    RecordTypeError

openff/qcsubmit/_tests/results/test_filters.py

@@ -1,5 +1,6 @@
 import datetime
 import logging
+from tempfile import TemporaryDirectory
 
 import numpy
 import pytest
@@ -31,6 +32,7 @@
     SMILESFilter,
     UnperceivableStereoFilter,
 )
+from openff.qcsubmit.utils import _CachedPortalClient, portal_client_manager
 
 from . import RecordStatusEnum, SinglepointRecord
 
@@ -545,5 +547,9 @@ def test_unperceivable_stereo_filter(toolkits, n_expected, public_client):
     )
     assert collection.n_results == 1
 
-    filtered = collection.filter(UnperceivableStereoFilter(toolkits=toolkits))
+    with (
+        TemporaryDirectory() as d,
+        portal_client_manager(lambda a: _CachedPortalClient(a, cache_dir=d)),
+    ):
+        filtered = collection.filter(UnperceivableStereoFilter(toolkits=toolkits))
     assert filtered.n_results == n_expected

openff/qcsubmit/_tests/results/test_results.py

@@ -3,6 +3,7 @@
 """
 
 import datetime
+from tempfile import TemporaryDirectory
 
 import pytest
 from openff.toolkit.topology import Molecule
@@ -26,6 +27,7 @@
 )
 from openff.qcsubmit.results.filters import ResultFilter
 from openff.qcsubmit.results.results import TorsionDriveResult, _BaseResultCollection
+from openff.qcsubmit.utils import _CachedPortalClient, portal_client_manager
 
 from . import (
     OptimizationRecord,
@@ -315,7 +317,33 @@ def test_to_records(
         public_client, collection_name, spec_name=spec_name
     )
     assert collection.n_molecules == expected_n_mols
-    records_and_molecules = collection.to_records()
+
+    def disconnected_client(addr, cache_dir):
+        ret = _CachedPortalClient(addr, cache_dir)
+        ret._req_session = None
+        return ret
+
+    with TemporaryDirectory() as d:
+        client = _CachedPortalClient(public_client.address, d)
+        with portal_client_manager(lambda _: client):
+            with (
+                client._no_session(),
+                pytest.raises(Exception, match="no attribute 'prepare_request'"),
+            ):
+                collection.to_records()
+            records_and_molecules = collection.to_records()
+            # TorsionDriveResultCollection.to_records requires fetching
+            # molecules, which cannot currently be cached
+            if collection_type is not TorsionDriveResultCollection:
+                with client._no_session():
+                    assert len(collection.to_records()) == len(records_and_molecules)
+                # the previous checks show that the *same* client can access
+                # its cache without making new requests. disconnected_client
+                # instead shows that a newly-constructed client pointing at the
+                # same cache_dir can still access the cache
+                with portal_client_manager(lambda addr: disconnected_client(addr, d)):
+                    assert len(collection.to_records()) == len(records_and_molecules)
+
     assert len(records_and_molecules) == expected_n_recs
     record, molecule = records_and_molecules[0]
 
@@ -351,9 +379,13 @@ def test_optimization_to_basic_result_collection(public_client):
     optimization_result_collection = OptimizationResultCollection.from_server(
         public_client, ["OpenFF Gen 2 Opt Set 3 Pfizer Discrepancy"]
     )
-    basic_collection = optimization_result_collection.to_basic_result_collection(
-        "hessian"
-    )
+    with (
+        TemporaryDirectory() as d,
+        portal_client_manager(lambda a: _CachedPortalClient(a, d)),
+    ):
+        basic_collection = optimization_result_collection.to_basic_result_collection(
+            "hessian"
+        )
     assert basic_collection.n_results == 197
     assert basic_collection.n_molecules == 49
 

openff/qcsubmit/_tests/test_submissions.py

@@ -4,6 +4,8 @@
 Here we use the qcfractal snowflake fixture to set up the database.
 """
 
+from tempfile import TemporaryDirectory
+
 import pytest
 from openff.toolkit.topology import Molecule
 from qcelemental.models.procedures import OptimizationProtocols
@@ -37,7 +39,7 @@
     OptimizationResultCollection,
     TorsionDriveResultCollection,
 )
-from openff.qcsubmit.utils import get_data
+from openff.qcsubmit.utils import _CachedPortalClient, get_data, portal_client_manager
 
 
 def await_results(client, timeout=120, check_fn=PortalClient.get_singlepoints, ids=[1]):
@@ -1408,7 +1410,11 @@ def test_invalid_cmiles(fulltest_client, factory_type, result_collection_type):
     assert ds.specifications.keys() == {"default"}
     results = result_collection_type.from_datasets(datasets=ds)
     assert results.n_molecules == 1
-    records = results.to_records()
+    with (
+        TemporaryDirectory() as d,
+        portal_client_manager(lambda a: _CachedPortalClient(a, d)),
+    ):
+        records = results.to_records()
     assert len(records) == 1
     # Single points and optimizations look here
     fulltest_client.modify_molecule(
@@ -1427,6 +1433,10 @@ def test_invalid_cmiles(fulltest_client, factory_type, result_collection_type):
     ds._cache_data.update_entries(entries)
     results = result_collection_type.from_datasets(datasets=ds)
     assert results.n_molecules == 1
-    with pytest.warns(UserWarning, match="invalid CMILES"):
+    with (
+        pytest.warns(UserWarning, match="invalid CMILES"),
+        TemporaryDirectory() as d,
+        portal_client_manager(lambda a: _CachedPortalClient(a, d)),
+    ):
         records = results.to_records()
     assert len(records) == 0

openff/qcsubmit/utils/__init__.py

@@ -1,4 +1,5 @@
 from openff.qcsubmit.utils.utils import (
+    _CachedPortalClient,
     check_missing_stereo,
     chunk_generator,
     clean_strings,
@@ -22,4 +23,5 @@
     "get_symmetry_classes",
     "get_symmetry_group",
     "portal_client_manager",
+    "_CachedPortalClient",
 ]