chemsmart.cli.gaussian package

Submodules

chemsmart.cli.gaussian.com module

chemsmart.cli.gaussian.crest module

chemsmart.cli.gaussian.crest.click_grouper_sub_options(f)[source]

Grouper options specific to crest command (strategy selection and strategy-specific options).

chemsmart.cli.gaussian.custom module

chemsmart.cli.gaussian.dias module

chemsmart.cli.gaussian.gaussian module

chemsmart.cli.gaussian.gaussian.click_gaussian_irc_options(f)[source]

Common click options for IRC-related jobs.

chemsmart.cli.gaussian.gaussian.click_gaussian_jobtype_options(f)[source]

Common click options for Gaussian link/crest jobs.

chemsmart.cli.gaussian.gaussian.click_gaussian_options(f)[source]

Common click options for Gaussian jobs.

chemsmart.cli.gaussian.gaussian.click_gaussian_qmmm_options(f)[source]

Common click options for QMMM jobs.

chemsmart.cli.gaussian.gaussian.click_gaussian_settings_options(f)[source]

Common click options for Gaussian Settings.

chemsmart.cli.gaussian.gaussian.click_gaussian_solvent_group_options(f)[source]

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

Uses long-form --remove-solvent/--no-remove-solvent without a -r short alias to avoid conflicting with the existing -r / --additional-route-parameters option in click_gaussian_settings_options().

chemsmart.cli.gaussian.gaussian.click_gaussian_solvent_options(f)[source]

Common click options for Gaussian solvent settings.

chemsmart.cli.gaussian.gaussian.click_gaussian_td_options(f)[source]

Common click options for Gaussian TDDFT calculations.

chemsmart.cli.gaussian.gaussian.gaussian_process_pipeline(ctx, *args, **kwargs)[source]

chemsmart.cli.gaussian.irc module

chemsmart.cli.gaussian.modred module

chemsmart.cli.gaussian.nci module

chemsmart.cli.gaussian.opt module

chemsmart.cli.gaussian.qmmm module

Helper functions and decorators for QMMM job support across Gaussian commands.

chemsmart.cli.gaussian.qmmm.create_qmmm_subcommand(parent_command)[source]

Create a QMMM subcommand for a given parent Gaussian job command.

This function creates a ‘qmmm’ subcommand that can be attached to any Gaussian job type (opt, ts, modred, sp, etc.) to enable QM/MM calculations.

Parameters:

  • parent_command – The Click group command

  • to (to attach the qmmm subcommand)

Returns:

The qmmm command function

chemsmart.cli.gaussian.resp module

chemsmart.cli.gaussian.traj module

chemsmart.cli.gaussian.scan module

chemsmart.cli.gaussian.singlepoint module

chemsmart.cli.gaussian.tddft module

chemsmart.cli.gaussian.ts module

chemsmart.cli.gaussian.wbi module

Module contents