AiiDA plugin for NWChem

_images/AiiDA_transparent_logo.png
_images/NWChem_logo.png

Description

The plugin is available at http://github.com/aiidateam/aiida-nwchem

NWChem is an open-source high performance computational chemistry tool.

If you use AiiDA or this plugin for your research, please cite the following work:

Giovanni Pizzi, Andrea Cepellotti, Riccardo Sabatini, Nicola Marzari, and Boris Kozinsky, AiiDA: automated interactive infrastructure and database for computational science, Comp. Mat. Sci 111, 218-230 (2016); http://dx.doi.org/10.1016/j.commatsci.2015.09.013; http://www.aiida.net.

User’s guide

User’s guide

nwchem.basic
Description

A very simple plugin for main NWChem’s nwchem executable.

Inputs
  • StructureData

    A structure.

  • ParameterData (optional)

    A dictionary with control variables. An example (default values):

    {
  "abbreviation": "aiida_calc",               # Short name for the computation
  "title":        "AiiDA NWChem calculation", # Long name for the computation
  "basis":                                    # Basis per chemical type
    {
      "Ba": "library 6-31g",
      "Ti": "library 6-31g",
      "O":  "library 6-31g",
    },
  "task":         "scf",                      # Computation task
  "add_cell":     True,                       # Include cell parameters?
}
Outputs
  • ParameterData

    A dictionary with energy values. For example:

    {
  "nuclear_repulsion_energy": "9.194980930276",
  "one_electron_energy":      "-122.979939235872",
  "total_scf_energy":         "-75.983997570474",
  "two_electron_energy":      "37.800960735123"
}
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.

Modules provided with aiida-nwchem (API reference)

Modules provided with NWChem plugin (API reference)

Calculations
Basic plugin
Nwcpymatgen plugin
Parsers
Basic parser plugin
Nwcpymatgen parser plugin
Tools
Nwcpymatgen tool plugin

Indices and tables