Basic Calculation

Basic calculation workflow - perform quantum chemical calculations.

BasicCalculationResult `dataclass`

BasicCalculationResult(
    workflow_data: dict[str, Any],
    workflow_type: str,
    workflow_uuid: str,
    complete: bool = True,
)

Bases: WorkflowResult

Result from a basic-calculation workflow.

calculation_uuid `property`

calculation_uuid: str | None

The UUID of the calculation.

calculation `property`

calculation: Calculation | None

Lazily fetched Calculation object with full molecule data.

molecule `property`

molecule: Molecule | None

The final molecule geometry with all computed properties.

molecules `property`

molecules: list[Molecule]

All molecules from the calculation (e.g., optimization trajectory).

energy `property`

energy: float | None

Energy of the final molecule (Hartree).

charges `property`

charges: list[float] | None

Partial charges on each atom.

spin_densities `property`

spin_densities: list[float] | None

Spin densities on each atom (for open-shell systems).

dipole `property`

dipole: tuple[float, float, float] | None

Dipole moment vector (Debye).

frequencies `property`

frequencies: list[float] | None

Vibrational frequencies in cm^-1 (if frequency calculation was performed).

symmetry `property`

symmetry: str | int | None

Space group number (1–230) or point group symbol.

xrd_peaks `property`

xrd_peaks: list[tuple[int, int, int, float]] | None

XRD reflections as (h, k, l, intensity) tuples.

band_structure `property`

band_structure: BandStructure | None

Electronic band structure and DOS (periodic systems only).

band_gap `property`

band_gap: float | None

Band gap (Hartree).

density_of_states `property`

density_of_states: list[tuple[float, float]] | None

Total DOS as (energy in Hartree, k-weighted count) pairs (Fermi level = 0).

elastic_tensor `property`

elastic_tensor: (
    tuple[
        tuple[float, float, float, float, float, float],
        tuple[float, float, float, float, float, float],
        tuple[float, float, float, float, float, float],
        tuple[float, float, float, float, float, float],
        tuple[float, float, float, float, float, float],
        tuple[float, float, float, float, float, float],
    ]
    | None
)

Elastic stiffness matrix in GPa (Voigt order: xx yy zz yz xz xy).

optimization_energies

optimization_energies(relative: bool = False) -> list[float]

Energies for each optimization step.

Parameters:

Name	Type	Description	Default
`relative`	`bool`	If True, return relative energies in kcal/mol (relative to the lowest energy step). If False (default), return absolute energies in Hartree.	`False`

Returns:

Type	Description
`list[float]`	List of energies for each optimization step.

settings_from_preset

settings_from_preset(
    preset: PresetName, **overrides: Any
) -> stjames.Settings

Construct a Settings object from a named preset.

Parameters:

Name	Type	Description	Default
`preset`	`PresetName`	Preset name — see `PresetName` for options.	required
`overrides`	`Any`	Any `Settings` fields to override (e.g. tasks, mode, solvent_settings).	`{}`

Returns:

Type	Description
`Settings`	Validated `Settings` object.

Raises:

Type	Description
`ValueError`	if an unknown preset name is given.

submit_basic_calculation_workflow

submit_basic_calculation_workflow(
    initial_molecule: StructureInput,
    tasks: list[str],
    method: Method | str | None = None,
    basis_set: BasisSet | str | None = None,
    mode: str = "auto",
    engine: Engine | str | None = None,
    corrections: list[str] | None = None,
    solvent_settings: SolventSettings
    | dict[str, Any]
    | None = None,
    opt_settings: OptimizationSettings
    | dict[str, Any]
    | None = None,
    pbc_dft_settings: PBCDFTSettings
    | dict[str, Any]
    | None = None,
    excited_state_settings: TDDFTSettings
    | dict[str, Any]
    | None = None,
    preset: PresetName | None = None,
    name: str = "Basic Calculation Workflow",
    folder_uuid: str | None = None,
    folder: Folder | None = None,
    max_credits: int | None = None,
    webhook_url: str | None = None,
    is_draft: bool = False,
) -> Workflow

Submit a basic-calculation workflow to the API.

Parameters:

Name	Type	Description	Default
`initial_molecule`	`StructureInput`	Molecule to perform the calculation on.	required
`tasks`	`list[str]`	Tasks to perform, see `Task` (e.g. optimize, energy, frequencies).	required
`method`	`Method \| str \| None`	Computational method, see `Method`. Default: `omol25_conserving_s`.	`None`
`basis_set`	`BasisSet \| str \| None`	Basis set, see `BasisSet`.	`None`
`mode`	`str`	Accuracy mode, see `Mode`. Default: `auto`.	`'auto'`
`engine`	`Engine \| str \| None`	Compute engine, see `Engine`. Auto-selected from method if not specified.	`None`
`corrections`	`list[str] \| None`	Dispersion corrections, see `Correction`.	`None`
`solvent_settings`	`SolventSettings \| dict[str, Any] \| None`	Solvent settings as a dict or `SolventSettings`.	`None`
`opt_settings`	`OptimizationSettings \| dict[str, Any] \| None`	Optimization settings as a dict or `OptimizationSettings`.	`None`
`pbc_dft_settings`	`PBCDFTSettings \| dict[str, Any] \| None`	Periodic boundary condition DFT settings as a dict or `PBCDFTSettings`. Specifies the plane-wave cutoff (Hartree), Monkhorst–Pack k-point grid, and optional smearing. When set, the engine is automatically set to Quantum ESPRESSO unless `engine` is explicitly provided.	`None`
`excited_state_settings`	`TDDFTSettings \| dict[str, Any] \| None`	Excited-state settings for TDDFT calculations.	`None`
`preset`	`PresetName \| None`	Named preset, mutually exclusive with method/engine/basis_set/corrections. - `general_nnp` — omol25_conserving_s on omol25 - `organic_nnp` — aimnet2_wb97md3 on aimnet2 - `rapid_semiempirical` — gfn2_xtb on xtb - `routine_dft` — r2scan-D4/vDZP on gpu4pyscf - `careful_dft` — wb97m_d3bj/vDZP on gpu4pyscf	`None`
`name`	`str`	Workflow name.	`'Basic Calculation Workflow'`
`folder_uuid`	`str \| None`	UUID of the folder to place the workflow in.	`None`
`folder`	`Folder \| None`	Folder to place the workflow in.	`None`
`max_credits`	`int \| None`	Maximum credits to use.	`None`
`webhook_url`	`str \| None`	URL that Rowan will POST to when the workflow completes.	`None`
`is_draft`	`bool`	If True, submit the workflow as a draft without starting execution.	`False`

Returns:

Type	Description
`Workflow`	Submitted workflow.

Raises:

Type	Description
`requests.HTTPError`	if the API request fails.
`ValueError`	if preset is combined with method/engine/basis_set/corrections. To resubmit with identical settings insulated from future preset changes, use `submit_workflow` directly with `workflow_data` from a previous result.

Basic Calculation