API

The complete set of object models and relations implemented by QCPortal. Every class shown here is its own model and the attributes shown are valid kwargs and values which can be fed into the construction.

class qcportal.models.KeywordSet(**data)[source]

A key:value storage object for Keywords.

class qcportal.models.Molecule(orient: bool = False, validate: Optional[bool] = None, **kwargs: Any)[source]

A QCSchema representation of a Molecule. This model contains data for symbols, geometry, connectivity, charges, fragmentation, etc while also supporting a wide array of I/O and manipulation capabilities.

Molecule objects geometry, masses, and charges are truncated to 8, 6, and 4 decimal places respectively to assist with duplicate detection.

class qcportal.models.OptimizationRecord(**data)[source]

A OptimizationRecord for all optimization procedure data.

class qcportal.models.QCSpecification[source]

The quantum chemistry metadata specification for individual computations such as energy, gradient, and Hessians.

class qcportal.models.GridOptimizationInput[source]

The input to create a GridOptimization Service with.

class qcportal.models.GridOptimizationRecord(**data)[source]

The record of a GridOptimization service result.

A GridOptimization is a type of constrained optimization in which a set of dimension are scanned over. An is to compute the

class qcportal.models.OptimizationRecord(**data)[source]

A OptimizationRecord for all optimization procedure data.

class qcportal.models.TorsionDriveInput[source]

A TorsionDriveRecord Input base class

class qcportal.models.TorsionDriveRecord(**data)[source]

A interface to the raw JSON data of a TorsionDriveRecord torsion scan run.