nwchem.nwcpymatgen¶
Description¶
pymatgen-based input plugin for main NWChem‘s nwchem
executable.
Inputs¶
StructureData
(optional)A structure.
ParameterData
A dictionary with control variables.
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.