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Add verify named argument to to_records #282

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Add verify named argument to to_records #282

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0b7e5bf
add verify named argument to to_records
j-wags Jun 15, 2024
8a190e6
switch to more general client_kwargs
j-wags Jun 19, 2024
e78edf3
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jun 19, 2024
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28 changes: 21 additions & 7 deletions openff/qcsubmit/results/results.py
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Original file line number Diff line number Diff line change
Expand Up @@ -189,7 +189,9 @@ def _validate_record_types(
)

@abc.abstractmethod
def to_records(self) -> List[Tuple[BaseRecord, Molecule]]:
def to_records(
self, client_kwargs: Optional[dict] = None
) -> List[Tuple[BaseRecord, Molecule]]:
"""Returns the native QCPortal record objects for each of the records referenced
in this collection along with a corresponding OpenFF molecule object.
"""
Expand Down Expand Up @@ -371,17 +373,21 @@ def from_server(
spec_name,
)

def to_records(self) -> List[Tuple[SinglepointRecord, Molecule]]:
def to_records(
self, client_kwargs: Optional[dict] = None
) -> List[Tuple[SinglepointRecord, Molecule]]:
"""Returns the native QCPortal record objects for each of the records referenced
in this collection along with a corresponding OpenFF molecule object.

Each molecule will contain the conformer referenced by the record.
"""

records_and_molecules = []
if client_kwargs is None:
client_kwargs = dict()

for client_address, records in self.entries.items():
client = PortalClient(client_address)
client = PortalClient(client_address, **client_kwargs)

# TODO - batching/chunking (maybe in portal?)
for record in records:
Expand Down Expand Up @@ -522,7 +528,9 @@ def from_server(
spec_name,
)

def to_records(self) -> List[Tuple[OptimizationRecord, Molecule]]:
def to_records(
self, client_kwargs: Optional[dict] = None
) -> List[Tuple[OptimizationRecord, Molecule]]:
"""Returns the native QCPortal record objects for each of the records referenced
in this collection along with a corresponding OpenFF molecule object.

Expand All @@ -531,9 +539,11 @@ def to_records(self) -> List[Tuple[OptimizationRecord, Molecule]]:
"""

records_and_molecules = []
if client_kwargs is None:
client_kwargs = dict()

for client_address, results in self.entries.items():
client = PortalClient(client_address)
client = PortalClient(client_address, **client_kwargs)

rec_ids = [result.record_id for result in results]
# Do one big request to save time
Expand Down Expand Up @@ -791,7 +801,9 @@ def from_server(
spec_name,
)

def to_records(self) -> List[Tuple[TorsiondriveRecord, Molecule]]:
def to_records(
self, client_kwargs: Optional[dict] = None
) -> List[Tuple[TorsiondriveRecord, Molecule]]:
"""Returns the native QCPortal record objects for each of the records referenced
in this collection along with a corresponding OpenFF molecule object.

Expand All @@ -800,9 +812,11 @@ def to_records(self) -> List[Tuple[TorsiondriveRecord, Molecule]]:
"""

records_and_molecules = []
if client_kwargs is None:
client_kwargs = dict()

for client_address, records in self.entries.items():
client = PortalClient(client_address)
client = PortalClient(client_address, **client_kwargs)

# retrieve all torsiondrives at once, including their
# minimum_optimizations
Expand Down
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