API reference

The signatures and members below are generated from the installed GVU package. See the guides for workflows and the coverage page for verification boundaries.

Session

class gvu.Session(backend, groups=(), owned=False)[source]

Bases: object

A GaussView process and the molecule groups owned by a workflow.

classmethod open(workflow, *, application_path=None, reuse_views=True)[source]: Open declared views, reusing matches unless reuse_views is False.

classmethod attach(*, application_path=None)[source]: Attach to the running application selected by its bundle path.

load(paths, grouping=Grouping.SEPARATE, read_intermediates=False)[source]: Load documents and own exactly the new molecule groups they create.

compare(paths, name='comparison', alignment=Alignment(horizontal='X', vertical='Y'))[source]: Load first-job input geometries as the frames of one molecule group.

preserve_windows()[source]: Restore existing window bounds on exit; leave group visibility untouched.

screens()[source]

arrange(models=None, style=Layout.OVERLAP, screen=None, size=(620, 390))[source]: Place only the selected models on an explicitly chosen or current display.

menus(root=None)[source]: Read refreshed menu paths, effective enabled states and native marks.

action(*path)[source]: Inspect one exact menu path in the current model/dialog context.

invoke(*path)[source]: Invoke an exact enabled leaf; never choose among duplicate paths.

set_menu(*path, checked)[source]: Set a checkable menu item without toggling an already matching state.

settings()[source]: Open the application’s Preferences dialog through its discovered menu.

dialog(title)[source]

model(group=None)[source]

result(result, group=None)[source]

close()[source]: Close only groups created by this session’s open, load or compare operations.

ModelView

class gvu.ModelView(session, group)[source]

Bases: object

property window

activate()[source]

menus(root=None)[source]: Inspect native menu availability for this molecule group.

invoke(*path)[source]

align(alignment=Alignment(horizontal='X', vertical='Y'))[source]

bounds(bounds)[source]: Set a model’s bounds without activating or moving other windows.

click(x, y, button='left', modifiers=())[source]: Click a view-relative point for builder, atom-selection or context actions.

drag(start, end, button='left', modifiers=())[source]: Send a scoped canvas gesture, including documented mouse modifiers.

center()[source]

toggle(item, enabled)[source]

property frame

property frame_count

seek(frame)[source]

property playing

animation(repeats=None, sequence=None, frame_delay=None, endpoint_delay=None)[source]: Configure the native molecule-group playback controls.

play(loop=True, frame_delay=100)[source]

pause()[source]

transform(operation, axis, amount, frame='View')[source]

rotate(axis, degrees, frame='View')[source]

translate(axis, distance, frame='View')[source]

surface_style(style=SurfaceStyle.TRANSPARENT, opacity=0.5)[source]

scale(lower, upper)[source]

image(path)[source]

save(path)[source]

movie(path)[source]

Dialog

class gvu.Dialog(session, title)[source]

Bases: object

Read, click and fill controls in a process-scoped dialog.

property window

controls()[source]: Inspect native roles, states, values, supported actions and writable fields.

perform(control, action='AXPress')[source]

set_value(control, value)[source]

labels()[source]

click(label, exact=True)[source]

fill(x, y, value)[source]: Set a field at explicit dialog-relative coordinates in display points.

check(label, enabled=True, x=None)[source]

key(name)[source]

bounds(position, size)[source]

choose(label)[source]

close()[source]

Preferences

class gvu.Preferences(session, title)[source]

Bases: Dialog

GaussView preference pages with explicit apply/cancel operations.

PAGES = ('Ampac Setup', 'Building', 'Charge Distribution', 'Clean Controls', 'Custom Bonding Parameters', 'Colors', 'Display Format', 'File/Directory', 'Font', 'Gaussian Setup', 'Icons', 'Image', 'Job Setup', 'Movie, Animation', 'Print', 'Vibrations', 'Window Behavior')

pages()[source]

page(name)[source]

apply()[source]

cancel()[source]

Plot

class gvu.Plot(session, title, group)[source]

Bases: Dialog

data(path)[source]

image(path)[source]

properties()[source]

Vibrations

class gvu.Vibrations(session, title)[source]

Bases: Dialog

Normal-mode selection, animation and native movie export.

play()[source]

pause()[source]

mode(index)[source]

movie(path)[source]

Workflow

class gvu.Workflow(source: pathlib._local.Path, results: tuple[gvu.models.Result, ...] = (), surfaces: tuple[gvu.models.Surface, ...] = (), density_isovalue: float = 0.002, alignment: gvu.models.Alignment | None = None, surface_style: gvu.models.SurfaceStyle = <SurfaceStyle.TRANSPARENT: 'Transparent'>, opacity: float = 0.5, layout: tuple[tuple[str | gvu.models.Result, tuple[int, int], tuple[int, int]], ...] = (), reference_screen: tuple[int, int] = (1728, 1117), position_jitter: int = 8, size_jitter: int = 6)[source]

Bases: object

source: Path

results: tuple[Result, ...] = ()

surfaces: tuple[Surface, ...] = ()

density_isovalue: float = 0.002

alignment: Alignment | None = None

surface_style: SurfaceStyle = 'Transparent'

opacity: float = 0.5

layout: tuple[tuple[str | Result, tuple[int, int], tuple[int, int]], ...] = ()

reference_screen: tuple[int, int] = (1728, 1117)

position_jitter: int = 8

size_jitter: int = 6

property files

validate()[source]

Validate required files and result markers without opening GaussView.

Raises ValueError for missing data or invalid workflow settings.

view(*, application_path: Path | str | None = None, reuse_views: bool = True, log_level: int | str = 'INFO')[source]

Open this workflow in GaussView.

Args:: application_path: Application bundle; defaults to ~/Applications/GaussView6/gview.app. reuse_views: Reuse matching open views; False opens new views. log_level: Standard logging level, such as “INFO”, “DEBUG” or logging.DEBUG.

Validates the workflow before opening windows. Failures raise their original exceptions for the caller to handle. Process arguments are never inspected.

Surface

class gvu.Surface(name: str, *, density: Path, potential: Path)[source]

Bases: object

Named density/ESP cube pair with explicitly labeled file arguments.

name: str

density: Path

potential: Path

Result

class gvu.Result(*values)[source]

Bases: Enum

SUMMARY = 'Summary...'

CHARGES = 'Charge Distribution...'

PCM_CAVITY = 'PCM Solvation Cavity...'

ATOM_PROPERTIES = 'Atom Properties...'

BOND_PROPERTIES = 'Bond Properties...'

SURFACES = 'Surfaces/Contours...'

VIBRATIONS = 'Vibrations...'

NMR = 'NMR...'

EXCITATIONS = 'UV-Vis...'

ORD = 'ORD...'

VIBRONIC = 'Vibronic...'

GROUP_TABLE = 'Molecule Group Table...'

SCAN = 'Scan...'

IRC = 'IRC/Path...'

TRAJECTORY = 'Trajectory...'

OPTIMIZATION = 'Optimization...'

ENERGY = 'Energy Plot...'

property titles

property markers

property intermediate_geometries

SurfaceStyle

class gvu.SurfaceStyle(*values)[source]

Bases: Enum

SOLID = 'Solid'

TRANSPARENT = 'Transparent'

MESH = 'Mesh'

Alignment

class gvu.Alignment(horizontal: str = 'X', vertical: str = 'Y')[source]

Bases: object

Signed molecular axes to place horizontally and vertically in the view.

horizontal: str = 'X'

vertical: str = 'Y'

property pairs

Bounds

class gvu.Bounds(x: int, y: int, width: int, height: int)[source]

Bases: object

x: int

y: int

width: int

height: int

classmethod from_window(window)[source]

Screen

class gvu.Screen(identifier: int, name: str, bounds: gvu.models.Bounds, work_area: gvu.models.Bounds)[source]

Bases: object

identifier: int

name: str

bounds: Bounds

work_area: Bounds

Grouping

class gvu.Grouping(*values)[source]

Bases: Enum

SEPARATE = 'Separate new molecule group for each file'

TOGETHER = 'Single new molecule group for all files'

Layout

class gvu.Layout(*values)[source]

Bases: Enum

OVERLAP = 'overlap'

CASCADE = 'cascade'

TILE = 'tile'

MenuItem

class gvu.MenuItem(path: tuple[str, ...], enabled: bool, checked: bool | None = None, submenu: bool = False, native_enabled: bool = True, shortcut: gvu.menus.Shortcut | None = None, mark: str | None = None)[source]

Bases: object

path: tuple[str, ...]

enabled: bool

checked: bool | None = None

submenu: bool = False

native_enabled: bool = True

shortcut: Shortcut | None = None

mark: str | None = None

property kind

Shortcut

class gvu.Shortcut(character: str | None = None, modifiers: int | None = None, glyph: int | None = None, key: int | None = None)[source]

Bases: object

Native macOS shortcut attributes; modifiers use AX’s bit mask.

character: str | None = None

modifiers: int | None = None

glyph: int | None = None

key: int | None = None

Control

class gvu.Control(path: tuple[int, ...], role: str, label: str, enabled: bool | None, value: Any, actions: tuple[str, ...], writable: tuple[str, ...], dialog: str = '')[source]

Bases: object

path: tuple[int, ...]

role: str

label: str

enabled: bool | None

value: Any

actions: tuple[str, ...]

writable: tuple[str, ...]

dialog: str = ''

ActionUnavailable

class gvu.ActionUnavailable[source]

Bases: RuntimeError

The installed viewer cannot perform or verify the requested action.

UnsupportedFormat

class gvu.UnsupportedFormat[source]

Bases: ValueError

A file format is not supported by the installed GaussView backend.