chemsmart.cli.orca package

Submodules

chemsmart.cli.orca.inp module

ORCA Input File Job CLI Module

This module provides the command-line interface for running ORCA jobs directly from existing input files. It allows users to execute ORCA calculations using pre-prepared .inp files without modification.

The module defines:

• inp: Command for executing ORCA input files as-is

This is useful when you have already prepared ORCA input files and want to run them through the chemsmart job management system without any additional processing or modification.

chemsmart.cli.orca.irc module

ORCA Intrinsic Reaction Coordinate (IRC) CLI Module

This module provides the command-line interface for ORCA intrinsic reaction coordinate calculations. IRC calculations trace the minimum energy pathway from a transition state to reactants and products, providing detailed information about reaction mechanisms.

chemsmart.cli.orca.modred module

ORCA Modified Redundant Coordinate (Modred) CLI Module

This module provides the command-line interface for ORCA modified redundant coordinate calculations. Modred calculations allow users to constrain or modify specific internal coordinates during geometry optimizations, enabling controlled structural changes and conformational searches.

chemsmart.cli.orca.neb module

chemsmart.cli.orca.opt module

ORCA Geometry Optimization CLI Module

This module provides the command-line interface for ORCA geometry optimization calculations. It supports both unconstrained and constrained optimizations with options for freezing specific atoms during the optimization process.

chemsmart.cli.orca.qmmm module

Helper utilities for attaching ORCA QMMM subcommands to Click commands.

chemsmart.cli.orca.qmmm.create_orca_qmmm_subcommand(parent_command)

Attach the ORCA QMMM CLI (with full option set) to parent_command.

chemsmart.cli.orca.orca module

ORCA Command Line Interface

This module provides the main CLI interface for ORCA quantum chemistry calculations. It defines common options, settings configurations, and the main ORCA command group that serves as the entry point for all ORCA-related operations.

chemsmart.cli.orca.orca.click_orca_jobtype_options(f)

Common click options decorator for ORCA job type specifications.

This decorator adds command-line options for specifying ORCA job types and related parameters for geometry optimizations, transition state searches, scans, and coordinate constraints.

chemsmart.cli.orca.orca.click_orca_options(f)

Common click options decorator for ORCA jobs.

This decorator adds common command-line options that are shared across different ORCA job types, specifically project settings.

chemsmart.cli.orca.orca.click_orca_settings_options(f)

Common click options decorator for ORCA computational settings.

This decorator adds comprehensive command-line options for configuring ORCA calculations including file I/O, molecular properties, computational methods, basis sets, SCF settings, and various quantum chemistry parameters.

chemsmart.cli.orca.orca.click_orca_solvent_group_options(f)

Solvent options for the ORCA group level (applicable to all subcommands).

Uses long-form --remove-solvent/--no-remove-solvent without a -rs short alias to avoid conflicts with other short flags in click_orca_settings_options().

chemsmart.cli.orca.orca.click_orca_solvent_options(f)

Common click options for ORCA solvent settings (subcommand level).

Provides --remove-solvent, -sm/--solvent-model, -si/--solvent-id, -so/--solvent-options, and -sf/--solventfilename to every ORCA subcommand that decorates with this function.

chemsmart.cli.orca.orca.orca_process_pipeline(ctx, *args, **kwargs)

Result callback function for processing ORCA command pipeline.

This function is executed after the ORCA subcommand completes and handles the final processing of results. It updates the context with subcommand information and returns the processed results.

chemsmart.cli.orca.scan module

ORCA Coordinate Scan CLI Module

This module provides the command-line interface for ORCA coordinate scan calculations. Scan calculations systematically vary specific internal coordinates (bonds, angles, dihedrals) while optimizing the rest of the structure, creating potential energy surfaces along reaction coordinates.

chemsmart.cli.orca.singlepoint module

ORCA Single Point Calculation CLI Module

This module provides the command-line interface for ORCA single point energy calculations. Single point calculations compute the energy and properties of a molecule at a fixed geometry without optimization.

chemsmart.cli.orca.ts module

ORCA Transition State Search CLI Module

This module provides the command-line interface for ORCA transition state (TS) search calculations. It supports various TS optimization methods including OptTS and ScanTS approaches with comprehensive Hessian handling options.

Module contents

ORCA command-line interface subcommands.

This module provides CLI subcommands for various ORCA quantum chemistry calculations, including geometry optimizations, transition state searches, IRC calculations, single point calculations, and constrained optimizations.