Common

Common Models used throughout the QCArchive ecosystem.

BasisSet

class qcelemental.models.BasisSet(**data)[source]

A quantum chemistry basis description.

Parameters
  • schema_name (ConstrainedStrValue, Default: qcschema_basis) – The QCSchema specification to which this model conforms. Explicitly fixed as qcschema_basis.

  • schema_version (int, Default: 1) – The version number of schema_name to which this model conforms.

  • name (str) – The standard basis name if available (e.g., ‘cc-pVDZ’).

  • description (str, Optional) – Brief description of the basis set.

  • center_data (BasisCenter) – Shared basis data for all atoms/centers in the parent molecule

  • atom_map (List[str]) – Mapping of all atoms/centers in the parent molecule to centers in center_data.

  • nbf (int, Optional) – The number of basis functions. Use for convenience or as checksum

Return type

None

class qcelemental.models.basis.BasisCenter(**data)[source]

Data for a single atom/center in a basis set.

Parameters
  • electron_shells (ElectronShell) – Electronic shells for this center.

  • ecp_electrons (int, Default: 0) – Number of electrons replaced by ECP, MCP, or other field potentials.

  • ecp_potentials (ECPPotential, Optional) – ECPs, MCPs, or other field potentials for this center.

Return type

None

class qcelemental.models.basis.ElectronShell(**data)[source]

Information for a single electronic shell.

Parameters
  • angular_momentum (List[qcelemental.models.basis.NonnegativeInt]) –

  • harmonic_type (qcelemental.models.basis.HarmonicType) –

  • exponents (List[float]) –

  • coefficients (List[List[float]]) –

Return type

None

class qcelemental.models.basis.ECPPotential(**data)[source]

Information for a single ECP potential.

Parameters
  • ecp_type (qcelemental.models.basis.ECPType) –

  • angular_momentum (List[qcelemental.models.basis.NonnegativeInt]) –

  • r_exponents (List[int]) –

  • gaussian_exponents (List[float]) –

  • coefficients (List[List[float]]) –

Return type

None

ComputeError

class qcelemental.models.ComputeError(**data)[source]

Complete description of the error from an unsuccessful program execution.

Parameters
  • error_type (str) – The type of error which was thrown. Restrict this field to short classifiers e.g. ‘input_error’. Suggested classifiers: https://github.com/MolSSI/QCEngine/blob/master/qcengine/exceptions.py

  • error_message (str) – Text associated with the thrown error. This is often the backtrace, but it can contain additional information as well.

  • extras (Dict[Any], Optional) – Additional information to bundle with the error.

Return type

None

FailedOperation

class qcelemental.models.FailedOperation(**data)[source]

Record indicating that a given operation (program, procedure, etc.) has failed and containing the reason and input data which generated the failure.

Parameters
  • id (str, Optional) – A unique identifier which links this FailedOperation, often of the same Id of the operation should it have been successful. This will often be set programmatically by a database such as Fractal.

  • input_data (Any, Optional) – The input data which was passed in that generated this failure. This should be the complete input which when attempted to be run, caused the operation to fail.

  • success (bool, Default: False) – A boolean indicator that the operation failed consistent with the model of successful operations. Should always be False. Allows programmatic assessment of all operations regardless of if they failed or succeeded

  • error (ComputeError) – A container which has details of the error that failed this operation. See the ComputeError for more details.

  • extras (Dict[Any], Optional) – Additional information to bundle with the failed operation. Details which pertain specifically to a thrown error should be contained in the error field. See ComputeError for details.

Return type

None

Provenance

class qcelemental.models.Provenance(**data)[source]

Provenance information.

Parameters
  • creator (str) – The name of the program, library, or person who created the object.

  • version (str, Default:) – The version of the creator, blank otherwise. This should be sortable by the very broad [PEP 440](https://www.python.org/dev/peps/pep-0440/).

  • routine (str, Default:) – The name of the routine or function within the creator, blank otherwise.

  • extra_data (Any) –

Return type

None