CLI Tools

Modules powering the command-line interfaces.

ensemble_analyzer.cli.check_setup.check_gaussian() → None

Check for Gaussian availability (Optional). Looks for ‘g16’ or ‘g09’ in PATH.

ensemble_analyzer.cli.check_setup.check_mlip() → None

Check optional MLIP dependencies (AIMNet, UMA, MACE).

ensemble_analyzer.cli.check_setup.check_models_dir() → None

Check ENAN_MODELS_DIR environment variable.

ensemble_analyzer.cli.check_setup.check_nwchem() → None

Check for NWChem availability (Optional). Looks for ‘nwchem’ or ‘nwchem_openmpi’ in PATH.

ensemble_analyzer.cli.check_setup.check_orca() → bool

Verify ORCA installation and environment configuration.

Checks: 1. ‘orca’ executable in PATH. 2. ‘ORCAVERSION’ environment variable.

Returns:

True if ORCA is correctly configured.

Return type:

bool

ensemble_analyzer.cli.check_setup.check_python_dependencies() → bool

Verify that all required Python libraries are installed and importable.

Returns:

True if all critical dependencies are found.

Return type:

bool

ensemble_analyzer.cli.check_setup.check_tblite() → None

Check for TBLite (semi-empirical tight-binding) availability.

ensemble_analyzer.cli.check_setup.log_fail(msg) → None

Print a failure message in red.

ensemble_analyzer.cli.check_setup.log_pass(msg) → None

Print a success message in green.

ensemble_analyzer.cli.check_setup.log_warn(msg) → None

Print a warning message in yellow.

ensemble_analyzer.cli.check_setup.main() → None

Run the complete installation check suite.

ensemble_analyzer.cli.get_av_energy.calculate_population_vector(energies, temp)

ensemble_analyzer.cli.get_av_energy.calculate_weighted_average(energies, pops)

ensemble_analyzer.cli.get_av_energy.get_thermo_data(conf, protocol_number, temp, mult, cut_off, alpha, pressure, linear) → Tuple[float, ...]

ensemble_analyzer.cli.get_av_energy.main() → None

ensemble_analyzer.cli.regraph.main() → None

ensemble_analyzer.cli.regraph.parse_argument() → Namespace

Graph Editor

class ensemble_analyzer.cli.pickle_editor.core.MatplotlibPickleEditor(pickle_path: Path, strict_validation: bool = True)

change_line_alpha(alpha_map: Dict[str, float]) → int

change_line_colors(label_color_map: Dict[str, str]) → int

change_line_linestyle(style_map: Dict[str, str]) → int

change_line_linewidth(width_map: Dict[str, float]) → int

change_line_visibility(visibility_map: Dict[str, bool]) → int

get_legend_labels() → Dict[int, str]

get_line_colors() → Dict[str, str]

has_modifications() → bool

load() → None

preview() → None

rename_legend_labels(mapping: Dict[str, str]) → int

save(output_path: Path | None = None, format: str = 'pickle') → Path

set_xlim(xmin: float | None = None, xmax: float | None = None) → None

set_ylim(ymin: float | None = None, ymax: float | None = None) → None

exception ensemble_analyzer.cli.pickle_editor.core.PickleSecurityError

ensemble_analyzer.cli.pickle_editor.cli.batch_mode(args: Namespace) → int

ensemble_analyzer.cli.pickle_editor.cli.main() → int

ensemble_analyzer.cli.pickle_editor.cli.parse_mapping_file(filepath: Path) → Dict[str, str]

class ensemble_analyzer.cli.pickle_editor.tui.InteractiveTUI(editor: MatplotlibPickleEditor)

change_alpha_flow() → None

change_colors_flow() → None

change_linestyle_flow() → None

change_linewidth_flow() → None

change_visibility_flow() → None

print_panel(message: str, title: str = 'Info', style: str = 'cyan') → None

rename_labels_flow() → None

run() → None

save_flow() → None

set_limits_flow() → None

show_current_state() → None