Common

Common Models used throughout the QCArchive ecosystem.

BasisSet

class qcelemental.models.BasisSet[source]

A quantum chemistry basis description.

Parameters
  • schema_name (ConstrainedStrValue, Default: qcschema_basis) –

  • schema_version (int, Default: 1) –

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

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

  • center_data (BasisCenter) – A mapping of all types of centers available.

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

  • nbf (int, Optional) – The number of basis functions.

class qcelemental.models.basis.BasisCenter[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 replace by ECP potentials.

  • ecp_potentials (ECPPotential, Optional) – ECPs for this center.

class qcelemental.models.basis.ElectronShell[source]

Information for a single electronic shell

Parameters
  • angular_momentum (List[int]) – Angular momentum for this shell.

  • harmonic_type ({spherical,cartesian}) – The angular momentum representation of a shell.

  • exponents (List[float]) – Exponents for this contracted shell.

  • coefficients (List[List[float]]) – General contraction coefficients for this shell, individual list components will be the individual segment contraction coefficients.

class qcelemental.models.basis.ECPPotential[source]

Information for a single ECP potential.

Parameters
  • ecp_type ({scalar,spinorbit}) – The type of the ECP potential.

  • angular_momentum (List[int]) – Angular momentum for the ECPs.

  • r_exponents (List[int]) – Exponents of the ‘r’ term.

  • gaussian_exponents (List[float]) – Exponents of the ‘gaussian’ term.

  • coefficients (List[List[float]]) – General contraction coefficients for this shell, individual list components will be the individual segment contraction coefficients.

ComputeError

class qcelemental.models.ComputeError[source]

A complete description of the error.

Parameters
  • error_type (str) – The type of error which was thrown. Restrict this field short classifiers e.g. ‘input_error’.

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

  • extras (Dict[str, Any], Optional) – Additional data to ship with the ComputeError object.

FailedOperation

class qcelemental.models.FailedOperation[source]

A record indicating that a given operation (compute, procedure, etc.) has failed and contains 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[str, Any], Optional) – Additional information to bundle with this Failed Operation. Details which pertain specifically to a thrown error should be contained in the error field. See ComputeError for details.

Provenance

class qcelemental.models.Provenance[source]

Provenance information.

Parameters
  • creator (str) – The creator of the object.

  • version (str, Optional) – The version of the creator.

  • routine (str, Optional) – The routine of the creator.