pub enum Task {
Show 13 variants
SinglePoint,
BandStructure,
GeometryOptimization,
MolecularDynamics,
Optics,
Phonon,
Efield,
PhononPlusEfield,
TransitionStateSearch,
MagRes,
Elnes,
ElectronicSpectroscopy,
Autosolvation,
}Expand description
Defines the type of calculation to perform.
Keyword type: String
Default: Task::SinglePoint
Example: TASK : optics
Variants§
SinglePoint
Performs a single-point energy calculation.
BandStructure
Calculates band structure properties.
GeometryOptimization
Searches for a minimum energy structure.
MolecularDynamics
Performs a molecular dynamics calculation.
Optics
Calculates optical properties.
Phonon
Performs a linear response calculation to determine phonon frequencies and eigenvectors.
Efield
Performs an electric field linear response calculation.
PhononPlusEfield
Performs both Phonon and Efield calculations.
TransitionStateSearch
Performs a transition-state search.
MagRes
Performs an NMR calculation.
Elnes
Performs core level spectroscopy calculation.
ElectronicSpectroscopy
Performs electronic spectroscopy calculation.
Autosolvation
Performs a free energy of solvation calculation.
Trait Implementations§
Source§impl<'de> Deserialize<'de> for Task
impl<'de> Deserialize<'de> for Task
Source§fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>where
__D: Deserializer<'de>,
fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>where
__D: Deserializer<'de>,
Source§impl FromCellValue for Task
impl FromCellValue for Task
fn from_cell_value(value: &CellValue<'_>) -> CResult<Self>
Source§impl FromKeyValue for Task
impl FromKeyValue for Task
Source§impl ToCellValue for Task
impl ToCellValue for Task
fn to_cell_value(&self) -> CellValue<'_>
impl Copy for Task
impl Eq for Task
impl StructuralPartialEq for Task
Auto Trait Implementations§
impl Freeze for Task
impl RefUnwindSafe for Task
impl Send for Task
impl Sync for Task
impl Unpin for Task
impl UnsafeUnpin for Task
impl UnwindSafe for Task
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