Results

A result is a single quantum chemistry method evaluation, which can be an energy, gradient, Hessian, or property computation.

Attributes

class qcportal.models.ResultRecord(**data)[source]
Parameters
  • client (Any, Optional) – The client object which the records are fetched from.

  • cache (Dict[str, Any], Default: {}) – Object cache from expensive queries. It should be very rare that this needs to be set manually by the user.

  • id (ObjectId, Optional) – Id of the object on the database. This is assigned automatically by the database.

  • hash_index (str, Optional) – Hash of this object used to detect duplication and collisions in the database.

  • procedure (ConstrainedStrValue, Default: single) – Procedure is fixed as “single” because this is single quantum chemistry result.

  • program (str) – The quantum chemistry program which carries out the individual quantum chemistry calculations.

  • version (int, Default: 1) – Version of the ResultRecord Model which this data was created with.

  • protocols (ResultProtocols, Optional)

  • extras (Dict[str, Any], Default: {}) – Extra information to associate with this record.

  • stdout (ObjectId, Optional) – The Id of the stdout data stored in the database which was used to generate this record from the various programs which were called in the process.

  • stderr (ObjectId, Optional) – The Id of the stderr data stored in the database which was used to generate this record from the various programs which were called in the process.

  • error (ObjectId, Optional) – The Id of the error data stored in the database in the event that an error was generated in the process of carrying out the process this record targets. If no errors were raised, this field will be empty.

  • task_id (ObjectId, Optional) – Id of the compute task tracked by Fractal in its TaskTable.

  • manager_name (str, Optional) – Name of the Queue Manager which generated this record.

  • status ({COMPLETE,INCOMPLETE,RUNNING,ERROR}, Default: INCOMPLETE) – The state of a record object. The states which are available are a finite set.

  • modified_on (datetime, Optional) – Last time the data this record points to was modified.

  • created_on (datetime, Optional) – Time the data this record points to was first created.

  • provenance (Provenance, Optional) – Provenance information tied to the creation of this record. This includes things such as every program which was involved in generating the data for this record.

  • driver ({energy,gradient,hessian,properties}) – The type of calculation that is being performed (e.g., energy, gradient, Hessian, …).

  • method (str) – The quantum chemistry method the driver runs with.

  • molecule (ObjectId) – The Id of the molecule in the Database which the result is computed on.

  • basis (str, Optional) – The quantum chemistry basis set to evaluate (e.g., 6-31g, cc-pVDZ, …). Can be None for methods without basis sets.

  • keywords (ObjectId, Optional) – The Id of the KeywordSet which was passed into the quantum chemistry program that performed this calculation.

  • return_result (Union[float, Array, Dict[str, Any]], Optional) – The primary result of the calculation, output is a function of the specified driver.

  • properties (ResultProperties, Optional) – Additional data and results computed as part of the return_result.

  • wavefunction (Dict[str, Any], Optional) – Wavefunction data generated by the Result.

  • wavefunction_data_id (ObjectId, Optional) – The id of the wavefunction