Index _ | A | B | C | D | E | F | G | H | I | L | M | N | O | P | R | S | T | W | X | Y | Z _ _aggregate_all_paths() (in module rgpycrumbs.eon.plt_neb) _calculate_fes_1d() (in module rgpycrumbs.plumed.direct_reconstruction) _calculate_fes_2d() (in module rgpycrumbs.plumed.direct_reconstruction) _determine_figsize() (in module rgpycrumbs.eon.plt_neb) _dispatch() (in module rgpycrumbs.cli) _get_profile_labels() (in module rgpycrumbs.eon.plt_neb) _get_scripts_in_folder() (in module rgpycrumbs.cli) _import_from_parent_env() (in module rgpycrumbs._aux) _load_or_compute_data() (in module rgpycrumbs.eon.plt_neb) _load_structures() (in module rgpycrumbs.eon.plt_neb) _NUM (in module rgpycrumbs.parsers.common) _plot_landscape() (in module rgpycrumbs.eon.plt_neb) _plot_profile() (in module rgpycrumbs.eon.plt_neb) _run_dependency_checks() (in module rgpycrumbs.eon.plt_neb) _setup_theme() (in module rgpycrumbs.eon.plt_neb) _validate_data_atoms_match() (in module rgpycrumbs.eon.plt_neb) A apply_plot_theme() (in module rgpycrumbs.eon.plt_neb) B BASE_URL (in module rgpycrumbs.prefix.delete_packages) BATLOW_THEME (in module rgpycrumbs.eon.plt_neb) BCC (rgpycrumbs.eon.ptmdisp.CrystalStructure attribute) BLESS_LOG (in module rgpycrumbs.parsers.bless) BLESS_TIME (in module rgpycrumbs.parsers.bless) build_cmap() (in module rgpycrumbs.eon.plt_neb) C calculate_fes_from_hills() (in module rgpycrumbs.plumed.direct_reconstruction) calculate_landscape_coords() (in module rgpycrumbs.eon.plt_neb) calculate_rmsd_from_ref() (in module rgpycrumbs.eon.plt_neb) cmap_landscape (rgpycrumbs.eon.plt_neb.PlotTheme attribute) cmap_profile (rgpycrumbs.eon.plt_neb.PlotTheme attribute) con_splitter() (in module rgpycrumbs.eon.con_splitter) CONSOLE (in module rgpycrumbs.eon.con_splitter) CrystalStructure (class in rgpycrumbs.eon.ptmdisp) CUH2_MIN (in module rgpycrumbs.xts.saddle.cuh2) D DEFAULT_INPUT_PATTERN (in module rgpycrumbs.eon.plt_neb) DEFAULT_PATH_PATTERN (in module rgpycrumbs.eon.plt_neb) delete_package() (in module rgpycrumbs.prefix.delete_packages) E edgecolor (rgpycrumbs.eon.plt_neb.PlotTheme attribute) EIGENVALUE (rgpycrumbs.eon.plt_neb.PlotMode attribute) ENERGY (rgpycrumbs.eon.plt_neb.PlotMode attribute) F facecolor (rgpycrumbs.eon.plt_neb.PlotTheme attribute) FCC (rgpycrumbs.eon.ptmdisp.CrystalStructure attribute) find_fes_minima() (in module rgpycrumbs.plumed.direct_reconstruction) find_mismatch_indices() (in module rgpycrumbs.eon.ptmdisp) font_family (rgpycrumbs.eon.plt_neb.PlotTheme attribute) font_size (rgpycrumbs.eon.plt_neb.PlotTheme attribute) G generate_nwchem_input() (in module rgpycrumbs.eon.generate_nwchem_input) get_from_gitroot_con() (in module rgpycrumbs.xts.cuh2.datgen) get_gitroot() (in module rgpycrumbs._aux) get_packages_to_delete() (in module rgpycrumbs.prefix.delete_packages) getstrform() (in module rgpycrumbs._aux) gridcolor (rgpycrumbs.eon.plt_neb.PlotTheme attribute) H HCP (rgpycrumbs.eon.ptmdisp.CrystalStructure attribute) helpers module HERMITE (rgpycrumbs.eon.plt_neb.SplineMethod attribute) highlight_color (rgpycrumbs.eon.plt_neb.PlotTheme attribute) HILLS_FILENAME (in module rgpycrumbs.plumed.direct_reconstruction) I ICO (rgpycrumbs.eon.ptmdisp.CrystalStructure attribute) INDEX (rgpycrumbs.eon.plt_neb.RCMode attribute) InsetImagePos (class in rgpycrumbs.eon.plt_neb) IRA_KMAX_DEFAULT (in module rgpycrumbs.eon.plt_neb) ira_mod (in module rgpycrumbs.eon.plt_neb) L LANDSCAPE (rgpycrumbs.eon.plt_neb.PlotType attribute) load_paths() (in module rgpycrumbs.eon.plt_neb) log (in module rgpycrumbs.eon.plt_neb) (in module rgpycrumbs.eon.ptmdisp) (in module rgpycrumbs.prefix.delete_packages) M main() (in module rgpycrumbs.cli) (in module rgpycrumbs.eon.generate_nwchem_input) (in module rgpycrumbs.eon.plt_neb) (in module rgpycrumbs.eon.ptmdisp) (in module rgpycrumbs.prefix.delete_packages) MIN_PATH_LENGTH (in module rgpycrumbs.eon.plt_neb) module helpers rgpycrumbs rgpycrumbs._aux rgpycrumbs.cli rgpycrumbs.eon rgpycrumbs.eon.con_splitter rgpycrumbs.eon.generate_nwchem_input rgpycrumbs.eon.plt_neb rgpycrumbs.eon.ptmdisp rgpycrumbs.func rgpycrumbs.func.muller_brown rgpycrumbs.parsers rgpycrumbs.parsers.bless rgpycrumbs.parsers.common rgpycrumbs.plumed rgpycrumbs.plumed.direct_reconstruction rgpycrumbs.prefix rgpycrumbs.prefix.delete_packages rgpycrumbs.xts rgpycrumbs.xts.cuh2 rgpycrumbs.xts.cuh2.datgen rgpycrumbs.xts.saddle rgpycrumbs.xts.saddle.cuh2 rgpycrumbs.xts.saddle.mb muller_brown() (in module rgpycrumbs.func.muller_brown) muller_brown_gradient() (in module rgpycrumbs.func.muller_brown) N name (rgpycrumbs.eon.plt_neb.PlotTheme attribute) O one_day_tdelta() (in module helpers) OTHER (rgpycrumbs.eon.ptmdisp.CrystalStructure attribute) P PACKAGE_ROOT (in module rgpycrumbs.cli) parser (in module rgpycrumbs.xts.saddle.cuh2) (in module rgpycrumbs.xts.saddle.mb) PATH (rgpycrumbs.eon.plt_neb.RCMode attribute) PLATFORMS (in module rgpycrumbs.prefix.delete_packages) plot_band() (in module rgpycrumbs.xts.saddle.cuh2) plot_eigenvalue_path() (in module rgpycrumbs.eon.plt_neb) plot_energy_path() (in module rgpycrumbs.eon.plt_neb) plot_interpolated_grid() (in module rgpycrumbs.eon.plt_neb) plot_interpolated_rbf() (in module rgpycrumbs.eon.plt_neb) plot_landscape_path() (in module rgpycrumbs.eon.plt_neb) plot_single_inset() (in module rgpycrumbs.eon.plt_neb) plot_structure_insets() (in module rgpycrumbs.eon.plt_neb) PlotMode (class in rgpycrumbs.eon.plt_neb) PlotTheme (class in rgpycrumbs.eon.plt_neb) PlotType (class in rgpycrumbs.eon.plt_neb) polyorder (rgpycrumbs.eon.plt_neb.SmoothingParams attribute) PROFILE (rgpycrumbs.eon.plt_neb.PlotType attribute) R rad (rgpycrumbs.eon.plt_neb.InsetImagePos attribute) RBF_SMOOTHING (in module rgpycrumbs.eon.plt_neb) RCMode (class in rgpycrumbs.eon.plt_neb) rgpycrumbs module rgpycrumbs._aux module rgpycrumbs.cli module rgpycrumbs.eon module rgpycrumbs.eon.con_splitter module rgpycrumbs.eon.generate_nwchem_input module rgpycrumbs.eon.plt_neb module rgpycrumbs.eon.ptmdisp module rgpycrumbs.func module rgpycrumbs.func.muller_brown module rgpycrumbs.parsers module rgpycrumbs.parsers.bless module rgpycrumbs.parsers.common module rgpycrumbs.plumed module rgpycrumbs.plumed.direct_reconstruction module rgpycrumbs.prefix module rgpycrumbs.prefix.delete_packages module rgpycrumbs.xts module rgpycrumbs.xts.cuh2 module rgpycrumbs.xts.cuh2.datgen module rgpycrumbs.xts.saddle module rgpycrumbs.xts.saddle.cuh2 module rgpycrumbs.xts.saddle.mb module RMSD (rgpycrumbs.eon.plt_neb.RCMode attribute) ROUNDING_DF (in module rgpycrumbs.eon.plt_neb) RUHI_COLORS (in module rgpycrumbs.eon.plt_neb) RUHI_THEME (in module rgpycrumbs.eon.plt_neb) S setup_global_theme() (in module rgpycrumbs.eon.plt_neb) setup_plot_aesthetics() (in module rgpycrumbs.eon.plt_neb) SmoothingParams (class in rgpycrumbs.eon.plt_neb) SPLINE (rgpycrumbs.eon.plt_neb.SplineMethod attribute) SplineMethod (class in rgpycrumbs.eon.plt_neb) STRUCTURE_TYPE_MAP (in module rgpycrumbs.eon.ptmdisp) switchdir() (in module rgpycrumbs._aux) T textcolor (rgpycrumbs.eon.plt_neb.PlotTheme attribute) THEMES (in module rgpycrumbs.eon.plt_neb) TRUE_E_DAT (in module rgpycrumbs.xts.saddle.cuh2) W window_length (rgpycrumbs.eon.plt_neb.SmoothingParams attribute) X x (in module rgpycrumbs.xts.saddle.mb) (rgpycrumbs.eon.plt_neb.InsetImagePos attribute) Y y (in module rgpycrumbs.xts.saddle.mb) (rgpycrumbs.eon.plt_neb.InsetImagePos attribute) Z Z (in module rgpycrumbs.xts.saddle.mb)
