Struct CustomInterface 

pub struct CustomInterface {
    config: CustomInterfaceConfig,
    energy_regex: Regex,
    forces_regex: Option<Regex>,
}

Custom QM interface that reads configuration from JSON

Fields

config: CustomInterfaceConfig

energy_regex: Regex

forces_regex: Option<Regex>

Implementations

impl CustomInterface

pub fn from_file(config_path: &Path) -> Result<Self, QMError>

Creates a new CustomInterface by loading configuration from a JSON file.

This function reads a JSON configuration file that defines how to interact with a custom quantum chemistry program. The configuration includes:

• Program command
• Input file template with placeholders
• Output file extension
• Regular expressions for parsing energy and forces

Arguments

• config_path - Path to the JSON configuration file

Returns

Returns a Result containing:

• Ok(Self) - Successfully created CustomInterface
• Err(QMError::Parse) - Failed to read or parse the configuration file

Examples

use omecp::qm_interface::CustomInterface;
use std::path::Path;

let custom_interface = CustomInterface::from_file(Path::new("my_qm_config.json"))?;

Trait Implementations

impl QMInterface for CustomInterface

fn write_input( &self, geom: &Geometry, header: &str, tail: &str, path: &Path, ) -> Result<(), QMError>

Writes a calculation input file for the quantum chemistry program.

fn run_calculation(&self, input_path: &Path) -> Result<(), QMError>

Executes the quantum chemistry calculation.

fn read_output( &self, output_path: &Path, _original_geometry: &Geometry, _state: usize, ) -> Result<State, QMError>

Parses the calculation output file to extract results.