Struct CustomInterfaceConfig 

pub struct CustomInterfaceConfig {
    pub name: String,
    pub command: String,
    pub input_template: String,
    pub output_extension: String,
    pub energy_parser: EnergyParser,
    pub forces_parser: Option<ForcesParser>,
}

Configuration for custom QM interfaces

Fields

name: String

Name of the QM program

command: String

Command to run the program

input_template: String

Input file template (supports placeholders: {geometry}, {header}, {tail})

output_extension: String

Output file extension (e.g., “log”, “out”)

energy_parser: EnergyParser

Energy parsing configuration

forces_parser: Option<ForcesParser>

Forces parsing configuration (optional)

Trait Implementations

impl Clone for CustomInterfaceConfig

fn clone(&self) -> CustomInterfaceConfig

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for CustomInterfaceConfig

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for CustomInterfaceConfig

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for CustomInterfaceConfig

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

where __S: Serializer,

Serialize this value into the given Serde serializer.