Enum QMProgram 

pub enum QMProgram {
    Gaussian,
    Orca,
    Bagel,
    Xtb,
    Custom,
}

Supported quantum chemistry programs.

Each variant represents a different QM program interface with specific capabilities and file formats:

Program	Methods	Strengths
Gaussian	DFT, TD-DFT, MP2, CASSCF	Most features, checkpoints
Orca	DFT, TD-DFT, CASSCF	Good for open-shell systems
Bagel	CASSCF, MRCI	Advanced wavefunction methods
Xtb	GFN2-xTB	Fast semi-empirical
Custom	Any	JSON-configurable interface

Variants

Gaussian

Gaussian (most commonly used, full feature support)

Orca

ORCA (excellent for open-shell systems)

Bagel

BAGEL (advanced wavefunction methods)

Xtb

XTB (fast semi-empirical calculations)

Custom

Custom (user-defined via JSON configuration)

Trait Implementations

impl Clone for QMProgram

fn clone(&self) -> QMProgram

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Debug for QMProgram

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for QMProgram

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl PartialEq for QMProgram

fn eq(&self, other: &QMProgram) -> bool

Tests for self and other values to be equal, and is used by ==.

fn ne(&self, other: &Rhs) -> bool

Tests for !=. The default implementation is almost always sufficient, and should not be overridden without very good reason.

impl Serialize for QMProgram

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.

impl Copy for QMProgram

impl Eq for QMProgram

impl StructuralPartialEq for QMProgram