Index

B

batch_mode() (in module ensemble_analyzer.cli.pickle_editor.cli)

C

change_alpha_flow() (ensemble_analyzer.cli.pickle_editor.tui.InteractiveTUI method) change_colors_flow() (ensemble_analyzer.cli.pickle_editor.tui.InteractiveTUI method) change_line_alpha() (ensemble_analyzer.cli.pickle_editor.core.MatplotlibPickleEditor method) change_line_colors() (ensemble_analyzer.cli.pickle_editor.core.MatplotlibPickleEditor method) change_line_linestyle() (ensemble_analyzer.cli.pickle_editor.core.MatplotlibPickleEditor method) change_line_linewidth() (ensemble_analyzer.cli.pickle_editor.core.MatplotlibPickleEditor method) change_line_visibility() (ensemble_analyzer.cli.pickle_editor.core.MatplotlibPickleEditor method) change_linestyle_flow() (ensemble_analyzer.cli.pickle_editor.tui.InteractiveTUI method) change_linewidth_flow() (ensemble_analyzer.cli.pickle_editor.tui.InteractiveTUI method) change_visibility_flow() (ensemble_analyzer.cli.pickle_editor.tui.InteractiveTUI method) check_gaussian() (in module ensemble_analyzer.cli.check_setup)

check_ml_potentials() (in module ensemble_analyzer.cli.check_setup) check_models_dir() (in module ensemble_analyzer.cli.check_setup) check_orca() (in module ensemble_analyzer.cli.check_setup) check_python_dependencies() (in module ensemble_analyzer.cli.check_setup) clean_protocol_dict() (in module ensemble_analyzer.cli.protocol_wizard) ClusteringConfig (class in ensemble_analyzer._clustering.cluster_config) clusters (ensemble_analyzer._clustering.cluster_config.PCAResult attribute) ColoredFormatter (class in ensemble_analyzer._logger.formatter) colors (ensemble_analyzer._clustering.cluster_config.PCAResult attribute) COLORS (ensemble_analyzer._logger.formatter.ColoredFormatter attribute) COMMON_COLORS (ensemble_analyzer.cli.pickle_editor.core.MatplotlibPickleEditor attribute) components (ensemble_analyzer._clustering.cluster_config.PCAResult attribute)

D

default() (ensemble_analyzer.io_utils.SerialiseEncoder method)

E

energies (ensemble_analyzer._clustering.cluster_config.PCAResult attribute) ensemble_analyzer._clustering.cluster_config module ensemble_analyzer._logger.formatter module ensemble_analyzer._spectral.graph_default module ensemble_analyzer.cli.check_setup module ensemble_analyzer.cli.pickle_editor.cli module

ensemble_analyzer.cli.pickle_editor.core module ensemble_analyzer.cli.pickle_editor.tui module ensemble_analyzer.cli.protocol_wizard module ensemble_analyzer.io_utils module explained_variance (ensemble_analyzer._clustering.cluster_config.PCAResult attribute)

F

format() (ensemble_analyzer._logger.formatter.ColoredFormatter method)

G

get_constrains() (in module ensemble_analyzer.cli.protocol_wizard) get_float_input() (in module ensemble_analyzer.cli.protocol_wizard) get_int_input() (in module ensemble_analyzer.cli.protocol_wizard) get_internal_coordinates() (in module ensemble_analyzer.cli.protocol_wizard)

get_legend_labels() (ensemble_analyzer.cli.pickle_editor.core.MatplotlibPickleEditor method) get_line_colors() (ensemble_analyzer.cli.pickle_editor.core.MatplotlibPickleEditor method) graph_type (ensemble_analyzer._spectral.graph_default.GraphDefault attribute) GraphDefault (class in ensemble_analyzer._spectral.graph_default)

H

has_modifications() (ensemble_analyzer.cli.pickle_editor.core.MatplotlibPickleEditor method)

I

include_H (ensemble_analyzer._clustering.cluster_config.ClusteringConfig attribute)

InteractiveTUI (class in ensemble_analyzer.cli.pickle_editor.tui)

L

load() (ensemble_analyzer.cli.pickle_editor.core.MatplotlibPickleEditor method) load_basis_sets() (in module ensemble_analyzer.cli.protocol_wizard) load_functionals() (in module ensemble_analyzer.cli.protocol_wizard)

load_grouped() (in module ensemble_analyzer.cli.protocol_wizard) log_fail() (in module ensemble_analyzer.cli.check_setup) log_pass() (in module ensemble_analyzer.cli.check_setup) log_warn() (in module ensemble_analyzer.cli.check_setup)

M

main() (in module ensemble_analyzer.cli.check_setup) (in module ensemble_analyzer.cli.pickle_editor.cli) (in module ensemble_analyzer.cli.protocol_wizard) MatplotlibPickleEditor (class in ensemble_analyzer.cli.pickle_editor.core) max_k (ensemble_analyzer._clustering.cluster_config.ClusteringConfig attribute) min_k (ensemble_analyzer._clustering.cluster_config.ClusteringConfig attribute) mkdir() (in module ensemble_analyzer.io_utils) module ensemble_analyzer._clustering.cluster_config ensemble_analyzer._logger.formatter ensemble_analyzer._spectral.graph_default ensemble_analyzer.cli.check_setup ensemble_analyzer.cli.pickle_editor.cli ensemble_analyzer.cli.pickle_editor.core ensemble_analyzer.cli.pickle_editor.tui ensemble_analyzer.cli.protocol_wizard ensemble_analyzer.io_utils

move_files() (in module ensemble_analyzer.io_utils)

N

n_clusters (ensemble_analyzer._clustering.cluster_config.ClusteringConfig attribute) (ensemble_analyzer._clustering.cluster_config.PCAResult attribute)

numbers (ensemble_analyzer._clustering.cluster_config.PCAResult attribute)

O

original_features (ensemble_analyzer._clustering.cluster_config.PCAResult attribute)

P

parse_choice() (in module ensemble_analyzer.cli.protocol_wizard) parse_mapping_file() (in module ensemble_analyzer.cli.pickle_editor.cli) PCAResult (class in ensemble_analyzer._clustering.cluster_config) PickleSecurityError

preview() (ensemble_analyzer.cli.pickle_editor.core.MatplotlibPickleEditor method) print_panel() (ensemble_analyzer.cli.pickle_editor.tui.InteractiveTUI method) print_step_summary() (in module ensemble_analyzer.cli.protocol_wizard) protocol_step() (in module ensemble_analyzer.cli.protocol_wizard)

R

random_state (ensemble_analyzer._clustering.cluster_config.ClusteringConfig attribute) rename_labels_flow() (ensemble_analyzer.cli.pickle_editor.tui.InteractiveTUI method)

rename_legend_labels() (ensemble_analyzer.cli.pickle_editor.core.MatplotlibPickleEditor method) RESET (ensemble_analyzer._logger.formatter.ColoredFormatter attribute) run() (ensemble_analyzer.cli.pickle_editor.tui.InteractiveTUI method)

S

save() (ensemble_analyzer.cli.pickle_editor.core.MatplotlibPickleEditor method) save_flow() (ensemble_analyzer.cli.pickle_editor.tui.InteractiveTUI method) scores (ensemble_analyzer._clustering.cluster_config.PCAResult attribute)

SerialiseEncoder (class in ensemble_analyzer.io_utils) set_cluster_attribute (ensemble_analyzer._clustering.cluster_config.ClusteringConfig attribute) show_current_state() (ensemble_analyzer.cli.pickle_editor.tui.InteractiveTUI method)

T

tail() (in module ensemble_analyzer.io_utils)