schrodinger.application.jaguar package

Jaguar-related modules.

schrodinger.application.jaguar.no_stack(etype, value, tb)

An exception hook that prints out slightly less frightening error messages.

Use by setting sys.excepthook = no_stack.

schrodinger.application.jaguar.script_dir()

Return the script directory under the Jaguar installation that has python scripts installed.

Subpackages

• schrodinger.application.jaguar.distributed_frequencies package
  • Submodules
    • schrodinger.application.jaguar.distributed_frequencies.input module
    • schrodinger.application.jaguar.distributed_frequencies.keywords module
    • schrodinger.application.jaguar.distributed_frequencies.validation module
• schrodinger.application.jaguar.gui package
  • Subpackages
    • schrodinger.application.jaguar.gui.tabs package
      • Subpackages
        • schrodinger.application.jaguar.gui.tabs.input_sub_tabs package
          • Submodules
            • schrodinger.application.jaguar.gui.tabs.input_sub_tabs.base_sub_tab module
            • schrodinger.application.jaguar.gui.tabs.input_sub_tabs.basis_set module
            • schrodinger.application.jaguar.gui.tabs.input_sub_tabs.charge_constraints module
        • schrodinger.application.jaguar.gui.tabs.per_atom_basis_pop_up package
          • Submodules
            • schrodinger.application.jaguar.gui.tabs.per_atom_basis_pop_up.per_atom_basis_ui module
        • schrodinger.application.jaguar.gui.tabs.sub_tab_widgets package
          • Submodules
            • schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.base_widgets module
            • schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.basis_set_widgets module
            • schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.charge_constraints_widgets module
            • schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.charge_selector module
      • Submodules
        • schrodinger.application.jaguar.gui.tabs.base_tab module
        • schrodinger.application.jaguar.gui.tabs.coordinates module
        • schrodinger.application.jaguar.gui.tabs.input_tab module
        • schrodinger.application.jaguar.gui.tabs.irc_tab module
        • schrodinger.application.jaguar.gui.tabs.molecule_tab module
        • schrodinger.application.jaguar.gui.tabs.multi_structure_tab module
        • schrodinger.application.jaguar.gui.tabs.optimization_tab module
        • schrodinger.application.jaguar.gui.tabs.output_tab module
        • schrodinger.application.jaguar.gui.tabs.properties_tab module
        • schrodinger.application.jaguar.gui.tabs.reaction_molecules_tab module
        • schrodinger.application.jaguar.gui.tabs.reaction_properties_tab module
        • schrodinger.application.jaguar.gui.tabs.reaction_tab module
        • schrodinger.application.jaguar.gui.tabs.scan_tab module
        • schrodinger.application.jaguar.gui.tabs.scf_tab module
        • schrodinger.application.jaguar.gui.tabs.solvation_tab module
        • schrodinger.application.jaguar.gui.tabs.theory_tab module
        • schrodinger.application.jaguar.gui.tabs.transition_state_tab module
    • schrodinger.application.jaguar.gui.ui package
      • Subpackages
        • schrodinger.application.jaguar.gui.ui.input_sub_tabs package
          • Submodules
            • schrodinger.application.jaguar.gui.ui.input_sub_tabs.basis_set_ui module
            • schrodinger.application.jaguar.gui.ui.input_sub_tabs.charge_constraints_ui module
      • Submodules
        • schrodinger.application.jaguar.gui.ui.config_dialog_jaguar_ui module
        • schrodinger.application.jaguar.gui.ui.coordinate_dialog_ui module
        • schrodinger.application.jaguar.gui.ui.define_smarts_panel_ui module
        • schrodinger.application.jaguar.gui.ui.edit_dialog_ui module
        • schrodinger.application.jaguar.gui.ui.excited_state_widget_ui module
        • schrodinger.application.jaguar.gui.ui.input_hb_bottom_ui module
        • schrodinger.application.jaguar.gui.ui.input_hb_top_ui module
        • schrodinger.application.jaguar.gui.ui.input_pka_bottom_ui module
        • schrodinger.application.jaguar.gui.ui.input_pka_top_ui module
        • schrodinger.application.jaguar.gui.ui.input_std_bottom_ui module
        • schrodinger.application.jaguar.gui.ui.input_top_ui module
        • schrodinger.application.jaguar.gui.ui.irc_bottom_ui module
        • schrodinger.application.jaguar.gui.ui.irc_top_ui module
        • schrodinger.application.jaguar.gui.ui.molecule_pka_bottom_ui module
        • schrodinger.application.jaguar.gui.ui.molecule_std_bottom_ui module
        • schrodinger.application.jaguar.gui.ui.molecule_top_ui module
        • schrodinger.application.jaguar.gui.ui.multi_structures_ui module
        • schrodinger.application.jaguar.gui.ui.optimization_tab_ui module
        • schrodinger.application.jaguar.gui.ui.output_tab_ui module
        • schrodinger.application.jaguar.gui.ui.pka_smarts_page_ui module
        • schrodinger.application.jaguar.gui.ui.properties_tab_ui module
        • schrodinger.application.jaguar.gui.ui.reaction_molecules_tab_ui module
        • schrodinger.application.jaguar.gui.ui.reaction_properties_tab_ui module
        • schrodinger.application.jaguar.gui.ui.reaction_tab_ui module
        • schrodinger.application.jaguar.gui.ui.scan_tab_nextgeom_ui module
        • schrodinger.application.jaguar.gui.ui.scan_tab_ui module
        • schrodinger.application.jaguar.gui.ui.scf_tab_ui module
        • schrodinger.application.jaguar.gui.ui.solvent_pka_tab_ui module
        • schrodinger.application.jaguar.gui.ui.solvent_tab_ui module
        • schrodinger.application.jaguar.gui.ui.spin_treatment_widget_ui module
        • schrodinger.application.jaguar.gui.ui.theory_tab_ui module
        • schrodinger.application.jaguar.gui.ui.transition_state_bottom_ui module
        • schrodinger.application.jaguar.gui.ui.transition_state_top_ui module
  • Submodules
    • schrodinger.application.jaguar.gui.base_panel module
    • schrodinger.application.jaguar.gui.basis_selector module
    • schrodinger.application.jaguar.gui.edit_dialog module
    • schrodinger.application.jaguar.gui.filedialog module
    • schrodinger.application.jaguar.gui.input_tab_widgets module
    • schrodinger.application.jaguar.gui.input_tab_widgets_hb module
    • schrodinger.application.jaguar.gui.input_tab_widgets_pka module
    • schrodinger.application.jaguar.gui.solvent_selector module
    • schrodinger.application.jaguar.gui.theory_selector module
    • schrodinger.application.jaguar.gui.theory_tab_widgets module
    • schrodinger.application.jaguar.gui.timing module
    • schrodinger.application.jaguar.gui.utils module
• schrodinger.application.jaguar.qrnn package
  • Submodules
    • schrodinger.application.jaguar.qrnn.constants module
    • schrodinger.application.jaguar.qrnn.input module
    • schrodinger.application.jaguar.qrnn.keywords module
    • schrodinger.application.jaguar.qrnn.temp_opt module
    • schrodinger.application.jaguar.qrnn.validation module

Submodules

• schrodinger.application.jaguar.autots_bonding module
• schrodinger.application.jaguar.autots_constants module
• schrodinger.application.jaguar.autots_exceptions module
• schrodinger.application.jaguar.autots_input module
• schrodinger.application.jaguar.autots_input_constants module
• schrodinger.application.jaguar.autots_keywords module
• schrodinger.application.jaguar.autots_rmsd module
• schrodinger.application.jaguar.autots_validation module
• schrodinger.application.jaguar.basis module
• schrodinger.application.jaguar.check_headers module
• schrodinger.application.jaguar.constants module
• schrodinger.application.jaguar.csrch_input_constants module
• schrodinger.application.jaguar.discretized_1d_function module
• schrodinger.application.jaguar.esol_constants module
• schrodinger.application.jaguar.esol_input module
• schrodinger.application.jaguar.esol_keywords module
• schrodinger.application.jaguar.esol_validation module
• schrodinger.application.jaguar.exceptions module
• schrodinger.application.jaguar.file_logger module
• schrodinger.application.jaguar.global_macros module
• schrodinger.application.jaguar.hess_guess module
• schrodinger.application.jaguar.hydrokinetic_constants module
• schrodinger.application.jaguar.hydrokinetic_input module
• schrodinger.application.jaguar.hydrokinetic_input_constants module
• schrodinger.application.jaguar.hydrokinetic_keywords module
• schrodinger.application.jaguar.hydrokinetic_validation module
• schrodinger.application.jaguar.input module
• schrodinger.application.jaguar.jagconvert module
• schrodinger.application.jaguar.jaguar_config_dialog module
• schrodinger.application.jaguar.jaguar_diff module
• schrodinger.application.jaguar.jaguar_keyword_utils module
• schrodinger.application.jaguar.jaguar_tasks module
• schrodinger.application.jaguar.keywordDB module
• schrodinger.application.jaguar.kinetics module
• schrodinger.application.jaguar.macro_pka_constants module
• schrodinger.application.jaguar.macro_pka_input module
• schrodinger.application.jaguar.macro_pka_keywords module
• schrodinger.application.jaguar.macro_pka_utils module
• schrodinger.application.jaguar.macro_pka_validation module
• schrodinger.application.jaguar.make_headers module
• schrodinger.application.jaguar.mmjag module
• schrodinger.application.jaguar.neural_network_optimizer module
• schrodinger.application.jaguar.nmr_basis module
• schrodinger.application.jaguar.nmr_interactions module
• schrodinger.application.jaguar.nmr_utils module
• schrodinger.application.jaguar.output module
• schrodinger.application.jaguar.permutation_symmetry module
• schrodinger.application.jaguar.pk50_report module
• schrodinger.application.jaguar.results module
• schrodinger.application.jaguar.rotation_barriers_input module
• schrodinger.application.jaguar.rotation_barriers_keywords module
• schrodinger.application.jaguar.rotation_barriers_validation module
• schrodinger.application.jaguar.scan module
• schrodinger.application.jaguar.simple_spec module
• schrodinger.application.jaguar.solvation_input module
• schrodinger.application.jaguar.solvation_keywords module
• schrodinger.application.jaguar.solvation_validation module
• schrodinger.application.jaguar.spectroscopy_defaults module
• schrodinger.application.jaguar.spin_simulator_v2 module
• schrodinger.application.jaguar.textparser module
• schrodinger.application.jaguar.update_pka_settings module
• schrodinger.application.jaguar.update_pka_settings_ui module
• schrodinger.application.jaguar.user_config module
• schrodinger.application.jaguar.utils module
• schrodinger.application.jaguar.validation module
• schrodinger.application.jaguar.workflow_input module
• schrodinger.application.jaguar.workflow_keywords module
• schrodinger.application.jaguar.workflow_validation module