When a user has to specify verify=False to construct a PortalClient, they aren't able to run to_records later on, since that makes a new PortalClient with the default (verify=True)
from qcportal import PortalClient
qc_client = PortalClient("https://api.qcarchive.molssi.org:443")
from openff.qcsubmit.results import (
BasicResultCollection,
OptimizationResultCollection,
TorsionDriveResultCollection,
)
# Pull down the torsion drive records from the 'OpenFF Protein Capped 3-mer Backbones v1.0' dataset.
torsion_drive_result_collection = TorsionDriveResultCollection.from_server(
client=qc_client,
datasets="OpenFF Protein Capped 3-mer Backbones v1.0",
spec_name="default",
)
from openff.qcsubmit.results.filters import SMARTSFilter
filtered_collection = torsion_drive_result_collection.filter(SMARTSFilter(smarts_to_include=["C[SH]"]))
filtered_collection
torsion_drive_records = filtered_collection.to_records()
When a user has to specify
verify=False
to construct a PortalClient, they aren't able to runto_records
later on, since that makes a new PortalClient with the default (verify=True
)