nwchem.pymatgen

Description

pymatgen-based input plugin for main NWChem’s nwchem executable.

Inputs

Outputs

  • job_info: ParameterData
    A dictionary of general parameters of the computation, like details of compilation, used time and memory.

May also contain one or more of the following:

  • output: ParameterData

    A dictionary describing the job. An example:

    {
  "basis_set": {},
  "corrections": {},
  "energies": [],
  "errors": [],
  "frequencies": null,
  "has_error": false,
  "job_type": "NWChem Geometry Optimization"
}
  • trajectory: TrajectoryData (optional)

    A trajectory, made of structures, produced in the steps of geometry optimization.

    Note

    Functionality to extract structures from NWChem’s output is not present in pymatgen 3.0.13 or earlier.

Errors

Errors are reported in the errors field of output ParameterData dictionary. Additionally, there’s a boolean flag has_error in the same dictionary.