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Collections
Overview
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Reaction Dataset
Optimization Dataset
TorsionDrive Dataset
Common Tasks
Records
Overview
Results
Optimization
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Fractal Client
Portal Client
Add/Query Objects
Records Querying
New Compute Tasks
API
Developer Documentation
Glossary
REST API
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QCPortal
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Index
A
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B
|
C
|
D
|
E
|
F
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G
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H
|
J
|
K
|
L
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M
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O
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P
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Q
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R
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S
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T
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U
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V
A
add_collection() (in module qcportal.FractalClient)
add_compute() (in module qcportal.FractalClient)
add_contributed_values() (qcportal.collections.Dataset method)
(qcportal.collections.ReactionDataset method)
add_entry() (qcfractal.interface.collections.TorsionDriveDataset method)
(qcportal.collections.Dataset method)
(qcportal.collections.OptimizationDataset method)
(qcportal.collections.ReactionDataset method)
add_ie_rxn() (qcportal.collections.ReactionDataset method)
add_keywords() (in module qcportal.FractalClient)
(qcportal.collections.Dataset method)
(qcportal.collections.ReactionDataset method)
add_molecules() (in module qcportal.FractalClient)
add_procedure() (in module qcportal.FractalClient)
add_rxn() (qcportal.collections.ReactionDataset method)
add_service() (in module qcportal.FractalClient)
add_specification() (qcfractal.interface.collections.TorsionDriveDataset method)
(qcportal.collections.OptimizationDataset method)
B
build_ie_fragments() (qcportal.collections.ReactionDataset static method)
C
CollectionGETBody (class in qcportal.models.rest_models)
CollectionGETResponse (class in qcportal.models.rest_models)
CollectionPOSTBody (class in qcportal.models.rest_models)
CollectionPOSTResponse (class in qcportal.models.rest_models)
compare() (qcfractal.interface.collections.TorsionDriveDataset.DataModel method)
(qcportal.collections.OptimizationDataset.DataModel method)
(qcportal.collections.ReactionDataset.DataModel method)
compute() (qcfractal.interface.collections.TorsionDriveDataset method)
(qcportal.collections.Dataset method)
(qcportal.collections.OptimizationDataset method)
(qcportal.collections.ReactionDataset method)
construct() (qcfractal.interface.collections.TorsionDriveDataset.DataModel class method)
(qcportal.collections.OptimizationDataset.DataModel class method)
(qcportal.collections.ReactionDataset.DataModel class method)
copy() (qcfractal.interface.collections.TorsionDriveDataset.DataModel method)
(qcportal.collections.OptimizationDataset.DataModel method)
(qcportal.collections.ReactionDataset.DataModel method)
counts() (qcfractal.interface.collections.TorsionDriveDataset method)
(qcportal.collections.OptimizationDataset method)
D
Dataset (class in qcportal.collections)
Dataset.DataModel (class in qcportal.collections)
DB Index
DB Socket
DB Table
deserialize_key() (qcportal.models.GridOptimizationRecord static method)
dict() (qcfractal.interface.collections.TorsionDriveDataset.DataModel method)
(qcportal.collections.OptimizationDataset.DataModel method)
(qcportal.collections.ReactionDataset.DataModel method)
download() (qcportal.collections.Dataset method)
(qcportal.collections.ReactionDataset method)
E
EmptyMeta (class in qcportal.models.rest_models)
F
fields() (qcfractal.interface.collections.TorsionDriveDataset.DataModel property)
(qcportal.collections.OptimizationDataset.DataModel property)
(qcportal.collections.ReactionDataset.DataModel property)
from_file() (in module qcportal.FractalClient)
from_json() (qcfractal.interface.collections.TorsionDriveDataset class method)
(qcportal.collections.OptimizationDataset class method)
(qcportal.collections.ReactionDataset class method)
from_orm() (qcfractal.interface.collections.TorsionDriveDataset.DataModel class method)
(qcportal.collections.OptimizationDataset.DataModel class method)
(qcportal.collections.ReactionDataset.DataModel class method)
from_server() (qcfractal.interface.collections.TorsionDriveDataset class method)
(qcportal.collections.OptimizationDataset class method)
(qcportal.collections.ReactionDataset class method)
G
get_collection() (in module qcportal.FractalClient)
get_entries() (qcportal.collections.Dataset method)
(qcportal.collections.ReactionDataset method)
get_entry() (qcfractal.interface.collections.TorsionDriveDataset method)
(qcportal.collections.OptimizationDataset method)
get_final_energies() (qcportal.models.GridOptimizationRecord method)
get_final_energy() (qcportal.models.OptimizationRecord method)
,
[1]
get_final_molecule() (qcportal.models.OptimizationRecord method)
,
[1]
get_final_molecules() (qcportal.models.GridOptimizationRecord method)
get_final_results() (qcportal.models.GridOptimizationRecord method)
get_history() (qcportal.models.GridOptimizationRecord method)
get_index() (qcportal.collections.Dataset method)
(qcportal.collections.ReactionDataset method)
get_initial_molecule() (qcportal.models.OptimizationRecord method)
,
[1]
get_keywords() (qcportal.collections.Dataset method)
(qcportal.collections.ReactionDataset method)
get_molecular_trajectory() (qcportal.models.OptimizationRecord method)
,
[1]
get_molecules() (qcportal.collections.Dataset method)
(qcportal.collections.ReactionDataset method)
get_record() (qcfractal.interface.collections.TorsionDriveDataset method)
(qcportal.collections.OptimizationDataset method)
get_records() (qcportal.collections.Dataset method)
(qcportal.collections.ReactionDataset method)
get_rxn() (qcportal.collections.ReactionDataset method)
get_scan_dimensions() (qcportal.models.GridOptimizationRecord method)
get_scan_value() (qcportal.models.GridOptimizationRecord method)
get_specification() (qcfractal.interface.collections.TorsionDriveDataset method)
(qcportal.collections.OptimizationDataset method)
get_trajectory() (qcportal.models.OptimizationRecord method)
,
[1]
get_values() (qcportal.collections.Dataset method)
(qcportal.collections.ReactionDataset method)
GridOptimizationInput (class in qcportal.models)
GridOptimizationRecord (class in qcportal.models)
H
Hash Index
J
json() (qcfractal.interface.collections.TorsionDriveDataset.DataModel method)
(qcportal.collections.OptimizationDataset.DataModel method)
(qcportal.collections.ReactionDataset.DataModel method)
K
KeywordGETBody (class in qcportal.models.rest_models)
KeywordGETResponse (class in qcportal.models.rest_models)
KeywordPOSTBody (class in qcportal.models.rest_models)
KeywordPOSTResponse (class in qcportal.models.rest_models)
KeywordSet (class in qcportal.models)
KVStoreGETBody (class in qcportal.models.rest_models)
KVStoreGETResponse (class in qcportal.models.rest_models)
L
list_collections() (in module qcportal.FractalClient)
list_keywords() (qcportal.collections.Dataset method)
(qcportal.collections.ReactionDataset method)
list_records() (qcportal.collections.Dataset method)
(qcportal.collections.ReactionDataset method)
list_specifications() (qcfractal.interface.collections.TorsionDriveDataset method)
(qcportal.collections.OptimizationDataset method)
list_values() (qcportal.collections.Dataset method)
(qcportal.collections.ReactionDataset method)
M
Molecule
(class in qcportal.models)
MoleculeGETBody (class in qcportal.models.rest_models)
MoleculeGETResponse (class in qcportal.models.rest_models)
MoleculePOSTBody (class in qcportal.models.rest_models)
MoleculePOSTResponse (class in qcportal.models.rest_models)
O
ObjectId
OptimizationDataset (class in qcportal.collections)
OptimizationDataset.DataModel (class in qcportal.collections)
OptimizationDataset.DataModel.Config (class in qcportal.collections)
OptimizationProtocols (class in qcportal.models)
OptimizationRecord (class in qcportal.models)
,
[1]
OptimizationSpecification (class in qcportal.models)
P
parse_file() (qcfractal.interface.collections.TorsionDriveDataset.DataModel class method)
(qcportal.collections.OptimizationDataset.DataModel class method)
(qcportal.collections.ReactionDataset.DataModel class method)
parse_obj() (qcfractal.interface.collections.TorsionDriveDataset.DataModel class method)
(qcportal.collections.OptimizationDataset.DataModel class method)
(qcportal.collections.ReactionDataset.DataModel class method)
parse_raw() (qcfractal.interface.collections.TorsionDriveDataset.DataModel class method)
(qcportal.collections.OptimizationDataset.DataModel class method)
(qcportal.collections.ReactionDataset.DataModel class method)
parse_stoichiometry() (qcportal.collections.ReactionDataset method)
ProcedureGETBody (class in qcportal.models.rest_models)
ProcedureGETResponse (class in qcportal.models.rest_models)
Procedures
Q
QCSpecification (class in qcportal.models)
query() (qcfractal.interface.collections.TorsionDriveDataset method)
(qcportal.collections.OptimizationDataset method)
query_keywords() (in module qcportal.FractalClient)
query_kvstore() (in module qcportal.FractalClient)
query_molecules() (in module qcportal.FractalClient)
query_procedures() (in module qcportal.FractalClient)
query_results() (in module qcportal.FractalClient)
query_services() (in module qcportal.FractalClient)
query_tasks() (in module qcportal.FractalClient)
QueryMeta (class in qcportal.models.rest_models)
Queue Adapter
QueueManagerGETBody (class in qcportal.models.rest_models)
QueueManagerGETResponse (class in qcportal.models.rest_models)
QueueManagerMeta (class in qcportal.models.rest_models)
QueueManagerPOSTBody (class in qcportal.models.rest_models)
QueueManagerPOSTResponse (class in qcportal.models.rest_models)
QueueManagerPUTBody (class in qcportal.models.rest_models)
QueueManagerPUTResponse (class in qcportal.models.rest_models)
R
ReactionDataset (class in qcportal.collections)
ReactionDataset.DataModel (class in qcportal.collections)
ReactionDataset.DataModel.Config (class in qcportal.collections)
Record
ResponseGETMeta (class in qcportal.models.rest_models)
ResponseMeta (class in qcportal.models.rest_models)
ResponsePOSTMeta (class in qcportal.models.rest_models)
ResultGETBody (class in qcportal.models.rest_models)
ResultGETResponse (class in qcportal.models.rest_models)
ResultProtocols (class in qcportal.models)
ResultRecord (class in qcportal.models)
S
save() (qcfractal.interface.collections.TorsionDriveDataset method)
(qcportal.collections.OptimizationDataset method)
(qcportal.collections.ReactionDataset method)
schema() (qcfractal.interface.collections.TorsionDriveDataset.DataModel class method)
(qcportal.collections.OptimizationDataset.DataModel class method)
(qcportal.collections.ReactionDataset.DataModel class method)
schema_json() (qcfractal.interface.collections.TorsionDriveDataset.DataModel class method)
(qcportal.collections.OptimizationDataset.DataModel class method)
(qcportal.collections.ReactionDataset.DataModel class method)
serialize() (qcfractal.interface.collections.TorsionDriveDataset.DataModel method)
(qcportal.collections.OptimizationDataset.DataModel method)
(qcportal.collections.ReactionDataset.DataModel method)
serialize_key() (qcportal.models.GridOptimizationRecord static method)
server_information() (in module qcportal.FractalClient)
ServiceQueueGETBody (class in qcportal.models.rest_models)
ServiceQueueGETResponse (class in qcportal.models.rest_models)
ServiceQueuePOSTBody (class in qcportal.models.rest_models)
ServiceQueuePOSTResponse (class in qcportal.models.rest_models)
ServiceQueuePUTBody (class in qcportal.models.rest_models)
ServiceQueuePUTResponse (class in qcportal.models.rest_models)
Services
set_default_benchmark() (qcportal.collections.Dataset method)
(qcportal.collections.ReactionDataset method)
set_default_program() (qcportal.collections.Dataset method)
(qcportal.collections.ReactionDataset method)
set_view() (qcportal.collections.Dataset method)
(qcportal.collections.ReactionDataset method)
show_history() (qcportal.models.OptimizationRecord method)
,
[1]
statistics() (qcportal.collections.Dataset method)
(qcportal.collections.ReactionDataset method)
status() (qcfractal.interface.collections.TorsionDriveDataset method)
(qcportal.collections.OptimizationDataset method)
T
TaskQueueGETBody (class in qcportal.models.rest_models)
TaskQueueGETResponse (class in qcportal.models.rest_models)
TaskQueuePOSTBody (class in qcportal.models.rest_models)
TaskQueuePOSTResponse (class in qcportal.models.rest_models)
TaskQueuePUTBody (class in qcportal.models.rest_models)
TaskQueuePUTResponse (class in qcportal.models.rest_models)
ternary() (qcportal.collections.ReactionDataset method)
to_file() (qcportal.collections.Dataset method)
(qcportal.collections.ReactionDataset method)
to_json() (qcfractal.interface.collections.TorsionDriveDataset method)
(qcportal.collections.OptimizationDataset method)
(qcportal.collections.ReactionDataset method)
to_string() (qcfractal.interface.collections.TorsionDriveDataset.DataModel method)
(qcportal.collections.OptimizationDataset.DataModel method)
(qcportal.collections.ReactionDataset.DataModel method)
TorsionDriveDataset (class in qcfractal.interface.collections)
TorsionDriveDataset.DataModel (class in qcfractal.interface.collections)
TorsionDriveDataset.DataModel.Config (class in qcfractal.interface.collections)
TorsionDriveInput (class in qcportal.models)
TorsionDriveRecord (class in qcportal.models)
U
update_forward_refs() (qcfractal.interface.collections.TorsionDriveDataset.DataModel class method)
(qcportal.collections.OptimizationDataset.DataModel class method)
(qcportal.collections.ReactionDataset.DataModel class method)
V
validate() (qcfractal.interface.collections.TorsionDriveDataset.DataModel class method)
(qcportal.collections.OptimizationDataset.DataModel class method)
(qcportal.collections.ReactionDataset.DataModel class method)
visualize() (qcfractal.interface.collections.TorsionDriveDataset method)
(qcportal.collections.Dataset method)
(qcportal.collections.ReactionDataset method)
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