From 361fc6381fab8779043ae905f7d5778b09e3877c Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Fri, 23 Aug 2024 14:29:39 -0400 Subject: [PATCH 01/68] Unzip `OUTCAR.gz` if present (and warn), for checking relaxation outputs --- shakenbreak/SnB_run.sh | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/shakenbreak/SnB_run.sh b/shakenbreak/SnB_run.sh index eecb0adf..d9551eb6 100755 --- a/shakenbreak/SnB_run.sh +++ b/shakenbreak/SnB_run.sh @@ -85,6 +85,10 @@ SnB_run_loop() { if [[ "$i" == *"_High_Energy"* ]]; then continue fi + if [ -f "${i}"/OUTCAR.gz ]; then + echo "Unzipping OUTCAR for ${i%/}, needed for checking relaxation" + gzip -d "${i}"/OUTCAR.gz + fi if [ ! -f "${i}"/OUTCAR ] || { ! grep -q "required accuracy" "${i}"/OUTCAR && ! grep -q "considering this converged" "${i}"/OUTCAR; }; then # check calculation not converged builtin cd "$i" || return if [ ! -f "${job_filepath}" ] && [ ! "$job_in_cwd" = false ]; then From b054a548dfe9255d0d4eae1f8a862aa0eacd5672 Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Mon, 9 Sep 2024 22:25:05 -0400 Subject: [PATCH 02/68] Extend tests to `python=3.12` --- .github/workflows/pip_install_test.yml | 4 ++-- .github/workflows/test.yml | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/.github/workflows/pip_install_test.yml b/.github/workflows/pip_install_test.yml index 795e827b..390d6a4e 100755 --- a/.github/workflows/pip_install_test.yml +++ b/.github/workflows/pip_install_test.yml @@ -18,11 +18,11 @@ jobs: matrix: os: [ ubuntu-latest, macos-14 ] - python-version: [ '3.9', '3.10', '3.11' ] + python-version: [ '3.9', '3.10', '3.11', '3.12' ] exclude: - os: macos-14 python-version: '3.9' # Exclude Python 3.9 on macOS, not supported for macOS-14 tests - # macos-latest should be 14 according to link below, but currently doesn't? + # macos-latest should be 14 according to link below, but currently doesn't? Possibly because 3.9 included here? Update when 3.9 cut # https://docs.github.com/en/actions/using-github-hosted-runners/about-github-hosted-runners/about-github-hosted-runners#standard-github-hosted-runners-for-public-repositories runs-on: ${{matrix.os}} diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index f8c64d4d..190f8f42 100755 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -14,11 +14,11 @@ jobs: matrix: os: [ ubuntu-latest, macos-14 ] - python-version: [ '3.9', '3.10', '3.11' ] + python-version: [ '3.9', '3.10', '3.11', '3.12' ] exclude: - os: macos-14 python-version: '3.9' # Exclude Python 3.9 on macOS, not supported for macOS-14 tests - # macos-latest should be 14 according to link below, but currently doesn't? + # macos-latest should be 14 according to link below, but currently doesn't? Possibly because 3.9 included here? Update when 3.9 cut # https://docs.github.com/en/actions/using-github-hosted-runners/about-github-hosted-runners/about-github-hosted-runners#standard-github-hosted-runners-for-public-repositories runs-on: ${{matrix.os}} From da9da38f881cfe353492e90a15306863a00e19df Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Sun, 22 Sep 2024 17:34:27 -0400 Subject: [PATCH 03/68] Clean up paper list --- docs/index.rst | 20 ++++++-------------- 1 file changed, 6 insertions(+), 14 deletions(-) diff --git a/docs/index.rst b/docs/index.rst index a318a60f..ad57c52f 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -225,16 +225,16 @@ Studies using ``ShakeNBreak`` - Y\. Kumagai et al. **Alkali Mono-Pnictides: A New Class of Photovoltaic Materials by Element Mutation** `PRX Energy `__ 2023 - J\. Willis, K. B. Spooner, D. O. Scanlon. **On the possibility of p-type doping in barium stannate** `Applied Physics Letters `__ 2023 - A\. T. J. Nicolson et al. **Cu₂SiSe₃ as a promising solar absorber: harnessing cation dissimilarity to avoid killer antisites** `Journal of Materials Chemistry A `__ 2023 -- J\. Cen et al. **Cation disorder dominates the defect chemistry of high-voltage LiMn** :sub:`1.5` **Ni** :sub:`0.5` **O₄ (LMNO) spinel cathodes** `Journal of Materials Chemistry A`_ 2023 +- J\. Cen et al. **Cation disorder dominates the defect chemistry of high-voltage LiMn** :sub:`1.5` **Ni** :sub:`0.5` **O₄ (LMNO) spinel cathodes** `Journal of Materials Chemistry A `__ 2023 - J\. Willis & R. Claes et al. **Limits to Hole Mobility and Doping in Copper Iodide** `Chemistry of Materials `__ 2023 -- I\. Mosquera-Lois & S. R. Kavanagh, A. Walsh, D. O. Scanlon **Identifying the ground state structures of point defects in solids** `npj Computational Materials`_ 2023 +- I\. Mosquera-Lois & S. R. Kavanagh, A. Walsh, D. O. Scanlon **Identifying the ground state structures of point defects in solids** `npj Computational Materials `__ 2023 - B\. Peng et al. **Advancing understanding of structural, electronic, and magnetic properties in 3d-transition-metal TM-doped α-Ga₂O₃ (TM = V, Cr, Mn, and Fe)** `Journal of Applied Physics `__ 2023 -- Y\. T. Huang & S. R. Kavanagh et al. **Strong absorption and ultrafast localisation in NaBiS₂ nanocrystals with slow charge-carrier recombination** `Nature Communications`_ 2022 -- S\. R. Kavanagh, D. O. Scanlon, A. Walsh, C. Freysoldt **Impact of metastable defect structures on carrier recombination in solar cells** `Faraday Discussions`_ 2022 +- Y\. T. Huang & S. R. Kavanagh et al. **Strong absorption and ultrafast localisation in NaBiS₂ nanocrystals with slow charge-carrier recombination** `Nature Communications `__ 2022 +- S\. R. Kavanagh, D. O. Scanlon, A. Walsh, C. Freysoldt **Impact of metastable defect structures on carrier recombination in solar cells** `Faraday Discussions `__ 2022 - Y-S\. Choi et al. **Intrinsic Defects and Their Role in the Phase Transition of Na-Ion Anode Na₂Ti₃O₇** `ACS Applied Energy Materials `__ 2022 (Early version) - S\. R. Kavanagh, D. O. Scanlon, A. Walsh **Rapid Recombination by Cadmium Vacancies in CdTe** `ACS Energy Letters `__ 2021 -- C\. J. Krajewska et al. **Enhanced visible light absorption in layered Cs₃Bi₂Br₉ through mixed-valence Sn(II)/Sn(IV) doping** `Chemical Science`_ 2021 (Early version) -- (News & Views): A. Mannodi-Kanakkithodi **The devil is in the defects** `Nature Physics`_ 2023 (`Free-to-read link `__) +- C\. J. Krajewska et al. **Enhanced visible light absorption in layered Cs₃Bi₂Br₉ through mixed-valence Sn(II)/Sn(IV) doping** `Chemical Science `__ 2021 (Early version) +- (News & Views): A. Mannodi-Kanakkithodi **The devil is in the defects** `Nature Physics `__ 2023 (`Free-to-read link `__) .. Se .. Wenzhen paper @@ -246,14 +246,6 @@ Studies using ``ShakeNBreak`` .. Kat YTOS .. Squires (and mention benchmark test against AIRSS? See Slack message) -.. _Journal of Materials Chemistry A: https://doi.org/10.1039/D3TA00532A -.. _npj Computational Materials: https://www.nature.com/articles/s41524-023-00973-1 -.. _Nature Communications: https://www.nature.com/articles/s41467-022-32669-3 -.. _Faraday Discussions: https://doi.org/10.1039/D2FD00043A -.. _ACS Energy Letters: https://pubs.acs.org/doi/full/10.1021/acsenergylett.1c00380 -.. _Nature Physics: https://doi.org/10.1038/s41567-023-02049-9 -.. _Chemical Science: https://doi.org/10.1039/D1SC03775G - License and Citation ======================== From d3662e766005d0fc76ce21836be0a57ce2e5716f Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Tue, 24 Sep 2024 12:36:46 -0400 Subject: [PATCH 04/68] Refactor plotting functions to reduce redundancy, and group together legend entries with the same keys for cleaner plotting --- shakenbreak/cli.py | 15 + shakenbreak/plotting.py | 921 ++++++++++++++++++++-------------------- 2 files changed, 486 insertions(+), 450 deletions(-) diff --git a/shakenbreak/cli.py b/shakenbreak/cli.py index 17e16d17..00d72dd3 100644 --- a/shakenbreak/cli.py +++ b/shakenbreak/cli.py @@ -1121,6 +1121,14 @@ def analyse_single_defect(defect, path, code, ref_struct, verbose): is_flag=True, show_default=True, ) +@click.option( + "--style-file", + "-s", + help="Path to a mplstyle file to use for the plot(s).", + default="shakenbreak.mplstyle", + type=click.Path(exists=True, dir_okay=False), + show_default=True, +) def plot( defect, all, @@ -1134,11 +1142,15 @@ def plot( max_energy, no_title, verbose, + style_file, ): """ Generate energy vs distortion plots. Optionally, the structural similarity between configurations can be illustrated with a colorbar. """ + if style_file == "shakenbreak": + style_file = f"{os.path.dirname(os.path.abspath(__file__))}/shakenbreak.mplstyle" + if all: if defect is not None: warnings.warn( @@ -1166,6 +1178,7 @@ def plot( add_title=not no_title, max_energy_above_unperturbed=max_energy, verbose=verbose, + style_file=style_file, close_figures=True, # reduce memory usage with snb-plot with many defects at once ) @@ -1207,6 +1220,7 @@ def plot( units=units, add_title=not no_title, max_energy_above_unperturbed=max_energy, + style_file=style_file, verbose=verbose, ) except Exception: @@ -1228,6 +1242,7 @@ def plot( units=units, add_title=not no_title, max_energy_above_unperturbed=max_energy, + style_file=style_file, verbose=verbose, ) except Exception as exc: diff --git a/shakenbreak/plotting.py b/shakenbreak/plotting.py index 14775f0d..eb1fee49 100644 --- a/shakenbreak/plotting.py +++ b/shakenbreak/plotting.py @@ -17,6 +17,8 @@ from doped.utils.plotting import format_defect_name from matplotlib import font_manager from matplotlib.figure import Figure +from matplotlib.legend_handler import HandlerTuple +from pymatgen.util.typing import PathLike from shakenbreak import analysis @@ -618,18 +620,16 @@ def _get_line_colors(number_of_colors: int) -> list: Returns: list """ + default_colors = sns.color_palette("deep", 10) if 11 > number_of_colors > 1: - # If user didnt specify colors and more than one color needed, - # use deep color palette - colors = sns.color_palette("deep", 10) + # If user didn't specify colors and more than one color needed, use deep color palette + colors = default_colors elif number_of_colors > 11: # otherwise use colormap colors = list( mpl.cm.get_cmap("viridis", number_of_colors + 1).colors ) # +1 to avoid yellow color (which is at the end of the colormap) else: - colors = [ - "#59a590", - ] # Turquoise by default + colors = ["#59a590", *default_colors] # Turquoise by default return colors @@ -706,29 +706,92 @@ def _format_colorbar( ) cbar.ax.tick_params(size=0) cbar.outline.set_visible(False) - if metric == "disp": - cmap_label = r"$\Sigma$ Disp $(\AA)$" - elif metric == "max_dist": - cmap_label = r"$d_{max}$ $(\AA)$" + cmap_label = r"$\Sigma$ Disp $(\AA)$" if metric == "disp" else r"$d_{max}$ $(\AA)$" # else max_dist cbar.ax.set_title(cmap_label, size="medium", loc="center", ha="center", va="center", pad=20.5) - if vmin != vmax: - cbar.set_ticks([vmin, vmedium, vmax]) - cbar.set_ticklabels([vmin, vmedium, vmax]) - else: - cbar.set_ticks([vmedium]) - cbar.set_ticklabels([vmedium]) + ticks = [vmin, vmedium, vmax] if vmin != vmax else [vmedium] + cbar.set_ticks(ticks) + cbar.set_ticklabels([str(i) for i in ticks]) return cbar -def _parse_other_charge_state_label(distortion_key: str) -> tuple: +def _parse_other_charge_state_label(distortion_key: str) -> str: try: other_charge_state = int(distortion_key.split("_")[-1]) - label = f"From {'+' if other_charge_state > 0 else ''}{other_charge_state} charge state" + return f"From {'+' if other_charge_state > 0 else ''}{other_charge_state} charge state" except ValueError: other_charge_state = distortion_key.split("_")[-1] - label = f"From {other_charge_state}" + return f"From {other_charge_state}" + + +def _format_legend( + ax: mpl.axes.Axes, + line: Optional[mpl.lines.Line2D] = None, + path_col: Optional[mpl.collections.PathCollection] = None, + legend_label: str = "", +) -> None: + """ + Formats the legend of a SnB distortions plot. + + If line and path_col are provided, then line and path_col are merged + for the legend entry with label 'legend_label'. + + If there are any duplicate legend keys (e.g. from multiple imported + structures from the same charge state, when the `meta` option was + used), then these are merged into a single legend entry, with the + handles grouped together in the legend key. + """ + # reformat 'line' legend handle to include 'path_col' datapoint handle + handles, labels = ax.get_legend_handles_labels() + # get handle and label that corresponds to line, if line present: + if line and path_col: + line_handle, line_label = next( + (handle, label) for handle, label in zip(handles, labels) if label == legend_label + ) + # remove line handle and label from handles and labels + handles = [handle for handle in handles if handle != line_handle] + labels = [label for label in labels if label != line_label] + # add line handle and label to handles and labels, with datapoint handle + handles = [(path_col, line_handle), *handles] + labels = [line_label, *labels] + + # merge any duplicate labels (multiple imported charge states perhaps): + unique_labels = {} + for handle, label in zip(handles, labels): + if label not in unique_labels: + unique_labels[label] = (handle,) + else: + unique_labels[label] += (handle,) + + # set handlelength to max length of unique_labels value, divided by 2 (so enough spacing for all + # handles that are included in the legend): + handlelength = max(len(handle) for handle in unique_labels.values()) / 2 - return label + # Prepare the legend entries, creating a handler_map excluding 'legend_label' + handler_map = {} + final_handles = [] + final_labels = [] + + for label, handle_tuple in unique_labels.items(): + if label == legend_label: + final_handles.append(handle_tuple[0]) + else: + if isinstance(handle_tuple, tuple) and len(handle_tuple) > 1: + handler_map[handle_tuple] = HandlerTuple(ndivide=None) + final_handles.append(handle_tuple if len(handle_tuple) > 1 else handle_tuple[0]) + final_labels.append(label) + + ax.legend( + final_handles, + final_labels, + numpoints=1, + handlelength=handlelength, + handler_map=handler_map, + scatteryoffsets=[0.5], + frameon=True, + framealpha=0.3, + ).set_zorder( + 100 + ) # make sure it's on top of the other points # Main plotting functions: @@ -740,6 +803,7 @@ def plot_all_defects( max_energy_above_unperturbed: float = 0.5, units: str = "eV", min_e_diff: float = 0.05, + style_file: Optional[PathLike] = None, line_color: Optional[str] = None, add_title: Optional[bool] = True, save_plot: bool = True, @@ -780,6 +844,9 @@ def plot_all_defects( Minimum energy difference (in eV) between the ground-state defect structure and the `Unperturbed` structure to generate the distortion plot. (Default: 0.05 eV) + style_file (PathLike): + Path to a mplstyle file to use for the plot. If None (default), uses + the default ShakeNBreak style (``shakenbreak.mplstyle``). line_color (:obj:`str`): Color of the line connecting points. (Default: ShakeNBreak base style) @@ -788,7 +855,7 @@ def plot_all_defects( formatted defect name (i.e. V$_{Cd}^{0}$). (Default: True) save_plot (:obj:`bool`): - Whether to plot the results or not. + Whether to save the plot(s) to disk. (Default: True) save_format (:obj:`str`): Format to save the plot as. @@ -856,7 +923,7 @@ def plot_all_defects( f"Path {energies_file} does not exist. Skipping {defect_species}." ) # skip defect continue - energies_dict, energy_diff, gs_distortion = analysis._sort_data(energies_file, verbose=False) + energies_dict, energy_diff, _gs_distortion = analysis._sort_data(energies_file, verbose=False) if not energy_diff: # if Unperturbed calc is not converged, warn user warnings.warn( @@ -916,6 +983,7 @@ def plot_all_defects( metric=metric, units=units, max_energy_above_unperturbed=max_energy_above_unperturbed, + style_file=style_file, line_color=line_color, add_title=add_title, save_plot=save_plot, @@ -937,6 +1005,7 @@ def plot_defect( metric: Optional[str] = "max_dist", max_energy_above_unperturbed: Optional[float] = 0.5, include_site_info_in_name: Optional[bool] = False, + style_file: Optional[PathLike] = None, y_label: Optional[str] = "Energy (eV)", add_title: Optional[bool] = True, line_color: Optional[str] = None, @@ -990,6 +1059,9 @@ def plot_defect( nearest neighbour info, as generated by doped) in the defect name. Useful for materials with many symmetry-inequivalent sites. (Default: False) + style_file (PathLike): + Path to a mplstyle file to use for the plot. If None (default), uses + the default ShakeNBreak style (``shakenbreak.mplstyle``). y_label (:obj:`str`): Y axis label (Default: "Energy (eV)") @@ -1001,7 +1073,7 @@ def plot_defect( Color of the line connecting points. (Default: ShakeNBreak base style) save_plot (:obj:`bool`): - Whether to save the plot as an SVG file. + Whether to save the plot to disk. (Default: True) save_format (:obj:`str`): Format to save the plot as. @@ -1111,7 +1183,7 @@ def plot_defect( else: legend_label = "Distortions" - with plt.style.context(f"{MODULE_DIR}/shakenbreak.mplstyle"): + with plt.style.context(style_file or f"{MODULE_DIR}/shakenbreak.mplstyle"): if add_colorbar: fig = plot_colorbar( energies_dict=energies_dict, @@ -1123,6 +1195,7 @@ def plot_defect( neighbour_atom=neighbour_atom, legend_label=legend_label, metric=metric, + style_file=style_file, y_label=y_label, max_energy_above_unperturbed=max_energy_above_unperturbed, line_color=line_color, @@ -1140,6 +1213,7 @@ def plot_defect( num_nearest_neighbours=num_nearest_neighbours, neighbour_atom=neighbour_atom, dataset_labels=[legend_label], + style_file=style_file, y_label=y_label, max_energy_above_unperturbed=max_energy_above_unperturbed, save_plot=save_plot, @@ -1153,6 +1227,188 @@ def plot_defect( return fig +def _setup_plot( + defect_species: str, + include_site_info_in_name: bool, + y_label: str, + title: Optional[str], + num_nearest_neighbours: Optional[int], + neighbour_atom: Optional[str], + **fig_kwargs, +) -> Tuple[plt.Figure, plt.Axes]: + _install_custom_font() + fig, ax = plt.subplots(1, 1, **fig_kwargs) + + if title: + ax.set_title(title) + + try: + formatted_defect_name = format_defect_name( + defect_species, include_site_info_in_name=include_site_info_in_name + ) + except Exception: + formatted_defect_name = "defect" + + ax = _format_axis( + ax=ax, + y_label=y_label, + defect_name=formatted_defect_name, + num_nearest_neighbours=num_nearest_neighbours, + neighbour_atom=neighbour_atom, + ) + + return fig, ax + + +def _plot_unperturbed( + ax: plt.Axes, unperturbed_energy: float, color, label: Optional[str] = "Unperturbed", **kwargs +) -> None: + ax.scatter(0, unperturbed_energy, color=color, ls="None", marker="d", label=label, **kwargs) + + +def _plot_distortions( + ax: plt.Axes, + energies_dict: dict, + imported_indices, + sorted_distortions, + sorted_energies, + keys, + disp_dict: Optional[dict], + colors: list[str] = "k", # colors[dataset_number], + colormap=None, + norm=None, + style_settings: Optional[dict] = None, + sorted_disp: Optional[list] = None, + label: str = "", # dataset_labels[dataset_number] + line_color: Optional[str] = None, + legend_label: Optional[str] = "SnB", +): + path_col = line = None # to later check if line was plotted, for legend formatting + disp_dict = disp_dict or {} + style_settings = style_settings or {} + line_color = line_color or "#59a590" # turquoise by default + + def _get_color_from_colormap(disp, colormap=None, norm=None, default=colors[0]): + if isinstance(disp, float) and colormap and norm: + return colormap(norm(disp)) + if isinstance(disp, str): + return disp + return default + + for special_entry in ["Rattled", "Dimer"]: + if special_entry in energies_dict["distortions"]: + path_col = ax.scatter( + 0.0, + energies_dict["distortions"][special_entry], + c=_get_color_from_colormap(disp_dict.get(special_entry, colors[0]), colormap, norm), + label=special_entry, + s=50, + marker=style_settings.get("marker", "s" if special_entry == "Dimer" else "o"), + alpha=1, + ) + + if len(sorted_distortions) > 0 and [ + key for key in energies_dict["distortions"] if key not in ["Rattled", "Dimer"] + ]: # more than just Rattled or Dimer + if imported_indices: # Exclude datapoints from other charge states + non_imported_sorted_indices = [ + i for i in range(len(sorted_distortions)) if i not in imported_indices.values() + ] + else: + non_imported_sorted_indices = range(len(sorted_distortions)) + + if len(non_imported_sorted_indices) > 1 and not disp_dict: # multiple points, plotting dataset + (line,) = ax.plot( # plot non-imported distortions + [sorted_distortions[i] for i in non_imported_sorted_indices], + [sorted_energies[i] for i in non_imported_sorted_indices], + c=colors[0], + markersize=style_settings.get("markersize"), + marker=style_settings.get("marker", "o"), + linestyle=style_settings.get("linestyle", "-"), + label=label, + linewidth=style_settings.get("linewidth"), + ) + + elif len(non_imported_sorted_indices) > 1 and disp_dict: + for with_disp in [True, False]: + indices_list = [ + i + for i in non_imported_sorted_indices + if isinstance(sorted_disp[i], float) == with_disp + ] + if indices_list: + path_col = ax.scatter( # plot any datapoints with undetermined disp as black + [sorted_distortions[i] for i in indices_list], + [sorted_energies[i] for i in indices_list], + c=[sorted_disp[i] for i in indices_list] if with_disp else "k", + ls="-", + s=50, + marker="o", + cmap=colormap if with_disp else None, + norm=norm if with_disp else None, + alpha=1, + ) + if len(non_imported_sorted_indices) > 1: # more than one point + (line,) = ax.plot( # Plot line connecting points + [sorted_distortions[i] for i in non_imported_sorted_indices], + [sorted_energies[i] for i in non_imported_sorted_indices], + ls="-", + markersize=1, + marker="o", + color=line_color, + label=legend_label, + ) + + if imported_indices: + num_other_charges = len( + [ + list(energies_dict["distortions"].keys())[i].split("_")[-1] for i in imported_indices + ] # number of other charge states whose distortions have been imported + ) + for i, j in zip(imported_indices, range(num_other_charges)): + sorted_i = imported_indices[i] # index for the sorted dicts + if sorted_disp: + colors = [ + _get_color_from_colormap(sorted_disp[sorted_i], colormap, norm), + ] + ax.scatter( # distortions from other charge states + np.array(keys)[i], + sorted_energies[sorted_i], + c=(colors * 100)[ # repeat colours in case many imported charge states + j + 1 + ], # different colors for different imported charge states, if only one dataset + edgecolors="k", + ls="-", + s=50, + zorder=10, # make sure it's on top of the other lines + marker=( + ["s", "v", "<", ">", "^", "p", "X"] * 10 + )[ # repeat markers in case many imported charge states + j + ], # different markers for different imported charge states + alpha=1, + label=_parse_other_charge_state_label(list(energies_dict["distortions"].keys())[i]), + ) + + return path_col, line + + +def _set_xlim(ax, sorted_distortions): + # distortion_range is sorted_distortions range, including 0 if above/below this range + distortion_range = ( + min((*sorted_distortions, 0)), + max((*sorted_distortions, 0)), + ) + + # set xlim to distortion_range + 5% (matplotlib default padding), if distortion_range is + # not zero (only rattled and unperturbed) + if distortion_range[1] - distortion_range[0] > 0: + ax.set_xlim( + distortion_range[0] - 0.05 * (distortion_range[1] - distortion_range[0]), + distortion_range[1] + 0.05 * (distortion_range[1] - distortion_range[0]), + ) + + def plot_colorbar( energies_dict: dict, disp_dict: dict, @@ -1166,6 +1422,7 @@ def plot_colorbar( max_energy_above_unperturbed: Optional[float] = 0.5, save_plot: Optional[bool] = False, output_path: Optional[str] = ".", + style_file: Optional[PathLike] = None, y_label: Optional[str] = "Energy (eV)", line_color: Optional[str] = None, save_format: Optional[str] = "png", @@ -1212,9 +1469,6 @@ def plot_colorbar( Maximum energy (in chosen `units`), relative to the unperturbed structure, to show on the plot. (Default: 0.5 eV) - line_color (:obj:`str`): - Color of the line conneting points. - (Default: ShakeNBreak base style) save_plot (:obj:`bool`): Whether to save the plot as an SVG file. (Default: True) @@ -1222,9 +1476,15 @@ def plot_colorbar( Path to top-level directory containing the defect directory (in which to save the plot). (Default: ".") + style_file (PathLike): + Path to a mplstyle file to use for the plot. If None (default), uses + the default ShakeNBreak style (``shakenbreak.mplstyle``). y_label (:obj:`str`): Y axis label (Default: 'Energy (eV)') + line_color (:obj:`str`): + Color of the line connecting points. + (Default: ShakeNBreak base style) save_format (:obj:`str`): Format to save the plot as. (Default: 'png') @@ -1236,198 +1496,67 @@ def plot_colorbar( Energy vs distortion plot with colorbar for structural similarity, as a mpl.figure.Figure object """ - _install_custom_font() - with plt.style.context(f"{MODULE_DIR}/shakenbreak.mplstyle"): - fig, ax = plt.subplots(1, 1, figsize=(6.5, 5)) - - # Title and format axis labels and locators - if title: - ax.set_title(title) - - try: - formatted_defect_name = format_defect_name( - defect_species, include_site_info_in_name=include_site_info_in_name - ) - except Exception: - formatted_defect_name = "defect" - - ax = _format_axis( - ax=ax, + with plt.style.context(style_file or f"{MODULE_DIR}/shakenbreak.mplstyle"): + fig, ax = _setup_plot( + defect_species=defect_species, + include_site_info_in_name=include_site_info_in_name, y_label=y_label, - defect_name=formatted_defect_name, + title=title, num_nearest_neighbours=num_nearest_neighbours, neighbour_atom=neighbour_atom, + figsize=(6.5, 5), ) - # All energies relative to unperturbed one - for key, i in energies_dict["distortions"].items(): - energies_dict["distortions"][key] = i - energies_dict["Unperturbed"] - energies_dict["Unperturbed"] = 0.0 + # All energies relative to unperturbed one + for key, i in energies_dict["distortions"].items(): + energies_dict["distortions"][key] = i - energies_dict["Unperturbed"] + energies_dict["Unperturbed"] = 0.0 - energies_dict, disp_dict = _remove_high_energy_points( - energies_dict=energies_dict, - disp_dict=disp_dict, - max_energy_above_unperturbed=max_energy_above_unperturbed, - ) # Remove high energy points - if not energies_dict["distortions"]: - warnings.warn( - f"No distortion energies within {max_energy_above_unperturbed} eV above " - f"unperturbed structure for {defect_species}. Skipping plot." - ) - return None - - # Setting line color and colorbar - if not line_color: - line_color = "#59a590" # By default turquoise - # colormap to measure structural similarity - colormap, vmin, vmedium, vmax, norm = _setup_colormap(disp_dict) - - # Format distortion keys from other charge states - ( - imported_indices, - keys, - sorted_distortions, - sorted_energies, - sorted_disp, - ) = _format_datapoints_from_other_chargestates(energies_dict=energies_dict, disp_dict=disp_dict) - - # Plotting - line = None # to later check if line was plotted, for legend formatting - with plt.style.context(f"{MODULE_DIR}/shakenbreak.mplstyle"): - if "Rattled" in energies_dict["distortions"] and "Rattled" in disp_dict: - # Plot Rattled energy - path_col = ax.scatter( - 0.0, - energies_dict["distortions"]["Rattled"], - c=(disp_dict["Rattled"] if isinstance(disp_dict["Rattled"], float) else "k"), - label="Rattled", - s=50, - marker="o", - cmap=colormap if isinstance(disp_dict["Rattled"], float) else None, - norm=norm if isinstance(disp_dict["Rattled"], float) else None, - alpha=1, - ) - # Plot Dimer - if "Dimer" in energies_dict["distortions"] and "Dimer" in disp_dict: - path_col = ax.scatter( - 0.0, - energies_dict["distortions"]["Dimer"], - c=disp_dict["Dimer"] if isinstance(disp_dict["Dimer"], float) else "k", - s=50, - marker="s", # default_style_settings["marker"], - label="Dimer", - cmap=colormap if isinstance(disp_dict["Dimer"], float) else None, - norm=norm if isinstance(disp_dict["Dimer"], float) else None, - alpha=1, + energies_dict, disp_dict = _remove_high_energy_points( + energies_dict=energies_dict, + disp_dict=disp_dict, + max_energy_above_unperturbed=max_energy_above_unperturbed, + ) # Remove high energy points + if not energies_dict["distortions"]: + warnings.warn( + f"No distortion energies within {max_energy_above_unperturbed} eV above " + f"unperturbed structure for {defect_species}. Skipping plot." ) + return None - if len(sorted_distortions) > 0 and [ - key for key in energies_dict["distortions"] if key != "Rattled" - ]: # more than just Rattled - if imported_indices: # Exclude datapoints from other charge states - non_imported_sorted_indices = [ - i for i in range(len(sorted_distortions)) if i not in imported_indices.values() - ] - else: - non_imported_sorted_indices = range(len(sorted_distortions)) - - # Plot non-imported distortions - non_imported_distortion_indices_with_disp = [ - i for i in non_imported_sorted_indices if isinstance(sorted_disp[i], float) - ] - non_imported_distortion_indices_without_disp = [ - i for i in non_imported_sorted_indices if not isinstance(sorted_disp[i], float) - ] - for indices_list, color_map in [ - (non_imported_distortion_indices_without_disp, False), - (non_imported_distortion_indices_with_disp, True), - ]: - if indices_list: - path_col = ax.scatter( # plot any datapoints with undetermined disp as black - [sorted_distortions[i] for i in indices_list], - [sorted_energies[i] for i in indices_list], - c=[sorted_disp[i] for i in indices_list] if color_map else "k", - ls="-", - s=50, - marker="o", - cmap=colormap if color_map else None, - norm=norm if color_map else None, - alpha=1, - ) - if len(non_imported_sorted_indices) > 1: # more than one point - # Plot line connecting points - (line,) = ax.plot( - [sorted_distortions[i] for i in non_imported_sorted_indices], - [sorted_energies[i] for i in non_imported_sorted_indices], - ls="-", - markersize=1, - marker="o", - color=line_color, - label=legend_label, - ) + colormap, vmin, vmedium, vmax, norm = _setup_colormap(disp_dict) # colormap for struct similarity - # Datapoints from other charge states - if imported_indices: - other_charges = len( - [ # number of other charge states whose distortions have been imported - list(energies_dict["distortions"].keys())[i].split("_")[-1] - for i in imported_indices - ] - ) - for i, j in zip(imported_indices.keys(), range(other_charges)): - sorted_i = imported_indices[i] # index for the sorted dicts - ax.scatter( # plot any datapoints where disp could not be determined as black - np.array(keys)[i], - sorted_energies[sorted_i], - c=(sorted_disp[sorted_i] if isinstance(sorted_disp[sorted_i], float) else "k"), - edgecolors="k", - ls="-", - s=50, - marker=( - ["s", "v", "<", ">", "^", "p", "X"] * 3 - )[ # repeat markers in case many imported charge states - j - ], # different markers for different charge states - zorder=10, # make sure it's on top of the other points - cmap=(colormap if isinstance(sorted_disp[sorted_i], float) else None), - norm=norm if isinstance(sorted_disp[sorted_i], float) else None, - alpha=1, - label=_parse_other_charge_state_label( - list(energies_dict["distortions"].keys())[i] - ), - ) + ( # Format distortion keys from other charge states + imported_indices, + keys, + sorted_distortions, + sorted_energies, + sorted_disp, + ) = _format_datapoints_from_other_chargestates(energies_dict=energies_dict, disp_dict=disp_dict) - # Plot reference energy - unperturbed_color = colormap( - 0 - ) # get color of unperturbed structure (corresponding to 0 as disp is calculated with - # respect to this structure) - ax.scatter( - 0, - energies_dict["Unperturbed"], - color=unperturbed_color, - ls="None", - s=120, - marker="d", - label="Unperturbed", + path_col, line = _plot_distortions( + ax=ax, + energies_dict=energies_dict, + imported_indices=imported_indices, + sorted_distortions=sorted_distortions, + sorted_energies=sorted_energies, + keys=keys, + disp_dict=disp_dict, + colormap=colormap, + norm=norm, + sorted_disp=sorted_disp, + legend_label=legend_label, + line_color=line_color, ) - # distortion_range is sorted_distortions range, including 0 if above/below this range - distortion_range = ( - min((*sorted_distortions, 0)), - max((*sorted_distortions, 0)), - ) - # set xlim to distortion_range + 5% (matplotlib default padding), if distortion_range is - # not zero (only rattled and unperturbed) - if distortion_range[1] - distortion_range[0] > 0: - ax.set_xlim( - distortion_range[0] - 0.05 * (distortion_range[1] - distortion_range[0]), - distortion_range[1] + 0.05 * (distortion_range[1] - distortion_range[0]), - ) + # Plot reference energy; color corresponds to 0 as disp is calculated wrt this structure + _plot_unperturbed(ax=ax, unperturbed_energy=energies_dict["Unperturbed"], color=colormap(0), s=120) + + _set_xlim(ax, sorted_distortions) - # Formatting of tick labels. + # Formatting of tick labels: # For yaxis (i.e. energies): 1 decimal point if deltaE = (max E - min E) > 0.4 eV, - # 2 if deltaE > 0.1 eV, otherwise 3. + # 2 if deltaE > 0.1 eV, otherwise 3: ax = _format_ticks( ax=ax, energies_list=[ @@ -1436,25 +1565,9 @@ def plot_colorbar( ], ) - # reformat 'line' legend handle to include 'path_col' datapoint handle - handles, labels = ax.get_legend_handles_labels() - # get handle and label that corresponds to line, if line present: - if line: - line_handle, line_label = next( - (handle, label) for handle, label in zip(handles, labels) if label == legend_label - ) - # remove line handle and label from handles and labels - handles = [handle for handle in handles if handle != line_handle] - labels = [label for label in labels if label != line_label] - # add line handle and label to handles and labels, with datapoint handle - handles = [(path_col, line_handle), *handles] - labels = [line_label, *labels] - - plt.legend(handles, labels, scatteryoffsets=[0.5], frameon=True, framealpha=0.3).set_zorder( - 100 - ) # make sure it's on top of the other points - - _ = _format_colorbar( + _format_legend(ax=ax, line=line, path_col=path_col, legend_label=legend_label) + + _format_colorbar( fig=fig, ax=ax, metric=metric, @@ -1465,15 +1578,15 @@ def plot_colorbar( cmap=colormap, ) # Colorbar formatting - # Save plot? - if save_plot: - _save_plot( - fig=fig, - defect_name=defect_species, - output_path=output_path, - save_format=save_format, - verbose=verbose, - ) + # Save plot? + if save_plot: + _save_plot( + fig=fig, + defect_name=defect_species, + output_path=output_path, + save_format=save_format, + verbose=verbose, + ) return fig @@ -1486,6 +1599,7 @@ def plot_datasets( neighbour_atom: Optional[str] = None, num_nearest_neighbours: Optional[int] = None, max_energy_above_unperturbed: Optional[float] = 0.5, + style_file: Optional[PathLike] = None, y_label: str = r"Energy (eV)", markers: Optional[list] = None, linestyles: Optional[list] = None, @@ -1527,6 +1641,9 @@ def plot_datasets( Maximum energy (in chosen `units`), relative to the unperturbed structure, to show on the plot. (Default: 0.5 eV) + style_file (PathLike): + Path to a mplstyle file to use for the plot. If None (default), uses + the default ShakeNBreak style (``shakenbreak.mplstyle``). y_label (:obj:`str`): Y axis label (Default: 'Energy (eV)') colors (:obj:`list`): @@ -1564,242 +1681,146 @@ def plot_datasets( Energy vs distortion plot for multiple datasets, as a mpl.figure.Figure object """ - # Validate input - if dataset_labels is None: - dataset_labels = ["Distortions"] * len(datasets) - - elif len(datasets) != len(dataset_labels): - raise ValueError( - f"Number of datasets and labels must match! " - f"You gave me {len(datasets)} datasets and" - f" {len(dataset_labels)} labels." + with plt.style.context(style_file or f"{MODULE_DIR}/shakenbreak.mplstyle"): + fig, ax = _setup_plot( + defect_species=defect_species, + include_site_info_in_name=include_site_info_in_name, + y_label=y_label, + title=title, + num_nearest_neighbours=num_nearest_neighbours, + neighbour_atom=neighbour_atom, ) - _install_custom_font() - # Set up figure - with plt.style.context(f"{MODULE_DIR}/shakenbreak.mplstyle"): - fig, ax = plt.subplots(1, 1) + # Line colors - if not colors: - colors = _get_line_colors(number_of_colors=len(datasets)) # get list of - # colors to use for each dataset - elif len(colors) < len(datasets): - if verbose: + if not colors or len(colors) < len(datasets): + if verbose and colors: warnings.warn( f"Insufficient colors provided for {len(datasets)} datasets. Using default colors." ) colors = _get_line_colors(number_of_colors=len(datasets)) - # Title and labels of axis - if title: - ax.set_title(title) - try: - formatted_defect_name = format_defect_name( - defect_species, include_site_info_in_name=include_site_info_in_name - ) - except Exception: - formatted_defect_name = "defect" + # Validate input + if dataset_labels is None: + dataset_labels = ["Distortions"] * len(datasets) - ax = _format_axis( - ax=ax, - y_label=y_label, - defect_name=formatted_defect_name, - num_nearest_neighbours=num_nearest_neighbours, - neighbour_atom=neighbour_atom, - ) + elif len(datasets) != len(dataset_labels): + raise ValueError( + f"Number of datasets and labels must match! " + f"You gave me {len(datasets)} datasets and" + f" {len(dataset_labels)} labels." + ) - # Plot data points for each dataset - unperturbed_energies = {} # energies for unperturbed structure obtained with different methods - - # all energies relative to the unperturbed energy of first dataset - for dataset_number, dataset in enumerate(datasets): - for key, energy in dataset["distortions"].items(): - dataset["distortions"][key] = ( - energy - datasets[0]["Unperturbed"] - ) # Energies relative to unperturbed E of dataset 1 - - if dataset_number >= 1: - dataset["Unperturbed"] = dataset["Unperturbed"] - datasets[0]["Unperturbed"] - unperturbed_energies[dataset_number] = dataset["Unperturbed"] - - for key in list(dataset["distortions"].keys()): - # remove high E points (relative to reference) - if dataset["distortions"][key] > max_energy_above_unperturbed: - dataset["distortions"].pop(key) - - default_style_settings = { - "marker": "o", - "linestyle": "solid", - "linewidth": 1.0, - "markersize": 6, - } - for key, optional_style_settings in { - "marker": markers, - "linestyle": linestyles, - "linewidth": linewidth, - "markersize": markersize, - }.items(): - if optional_style_settings: # if set by user - if isinstance(optional_style_settings, list): - try: - default_style_settings[key] = optional_style_settings[dataset_number] - except IndexError: - default_style_settings[key] = optional_style_settings[ - 0 - ] # in case not enough for each dataset - else: - default_style_settings[key] = optional_style_settings + # Plot data points for each dataset + unperturbed_energies = {} # energies for unperturbed structure obtained with different methods + + # all energies relative to the unperturbed energy of first dataset + min_max_distortions = [] + for dataset_number, dataset in enumerate(datasets): + for key, energy in dataset["distortions"].items(): + dataset["distortions"][key] = ( + energy - datasets[0]["Unperturbed"] + ) # Energies relative to unperturbed E of dataset 1 + + if dataset_number >= 1: + dataset["Unperturbed"] = dataset["Unperturbed"] - datasets[0]["Unperturbed"] + unperturbed_energies[dataset_number] = dataset["Unperturbed"] + + for key in list(dataset["distortions"].keys()): + # remove high E points (relative to reference) + if dataset["distortions"][key] > max_energy_above_unperturbed: + dataset["distortions"].pop(key) + + default_style_settings = { + "marker": "o", + "linestyle": "solid", + "linewidth": 1.0, + "markersize": 6, + } + for key, optional_style_settings in { + "marker": markers, + "linestyle": linestyles, + "linewidth": linewidth, + "markersize": markersize, + }.items(): + if optional_style_settings: # if set by user + if isinstance(optional_style_settings, list): + try: + default_style_settings[key] = optional_style_settings[dataset_number] + except IndexError: # in case not enough for each dataset + default_style_settings[key] = optional_style_settings[0] + else: + default_style_settings[key] = optional_style_settings + + ( # Format distortion keys of the distortions imported from other charge states + imported_indices, + keys, + sorted_distortions, + sorted_energies, + ) = _format_datapoints_from_other_chargestates(energies_dict=dataset, disp_dict=None) + min_max_distortions.extend([min(sorted_distortions), max(sorted_distortions)]) + + colors = colors if len(datasets) == 1 else [colors[dataset_number]] * 1000 + _path_col, _line = _plot_distortions( + ax=ax, + energies_dict=dataset, + imported_indices=imported_indices, + sorted_distortions=sorted_distortions, + sorted_energies=sorted_energies, + keys=keys, + disp_dict=None, + colors=colors, + style_settings=default_style_settings, + label=dataset_labels[dataset_number], + ) - # Format distortion keys of the distortions imported from other charge states - ( - imported_indices, - keys, - sorted_distortions, - sorted_energies, - ) = _format_datapoints_from_other_chargestates(energies_dict=dataset, disp_dict=None) - with plt.style.context(f"{MODULE_DIR}/shakenbreak.mplstyle"): - if "Rattled" in dataset["distortions"]: - ax.scatter( # Scatter plot for Rattled (1 datapoint) - 0.0, - dataset["distortions"]["Rattled"], - c=colors[dataset_number], - s=50, - marker=default_style_settings["marker"], - label="Rattled", - ) + datasets[0]["Unperturbed"] = 0.0 # unperturbed energy of first dataset (our reference energy) - # Plot Dimer - if "Dimer" in dataset["distortions"]: - ax.scatter( # Scatter plot for Rattled (1 datapoint) - 0.0, - dataset["distortions"]["Dimer"], - c=colors[dataset_number], - s=50, - marker="s", # default_style_settings["marker"], - label="Dimer", + # Plot Unperturbed point for every dataset, relative to the unperturbed energy of first dataset + for key, value in unperturbed_energies.items(): + if abs(value) > 0.1: # Only plot if different energy from the reference Unperturbed + print( + f"Energies for unperturbed structures obtained with different methods " + f"({dataset_labels[key]}) differ by {value:.2f}. If testing different " + "magnetic states (FM, AFM) this is normal, otherwise you may want to check this!" ) - - if len(sorted_distortions) > 0 and [ - key for key in dataset["distortions"] if key not in ["Rattled", "Dimer"] - ]: # more than just Rattled - if imported_indices: # Exclude datapoints from other charge states - non_imported_sorted_indices = [ - i for i in range(len(sorted_distortions)) if i not in imported_indices.values() - ] - else: - non_imported_sorted_indices = range(len(sorted_distortions)) - - if len(non_imported_sorted_indices) > 1: # more than one point - # Plot non-imported distortions - ax.plot( # plot bond distortions - [sorted_distortions[i] for i in non_imported_sorted_indices], - [sorted_energies[i] for i in non_imported_sorted_indices], - c=colors[dataset_number], - markersize=default_style_settings["markersize"], - marker=default_style_settings["marker"], - linestyle=default_style_settings["linestyle"], - label=dataset_labels[dataset_number], - linewidth=default_style_settings["linewidth"], - ) - - if imported_indices: - other_charges = len( - [ - list(dataset["distortions"].keys())[i].split("_")[-1] for i in imported_indices - ] # number of other charge states whose distortions have been imported + _plot_unperturbed( + ax=ax, + unperturbed_energy=datasets[key]["Unperturbed"], + color=colors[key], + label=None, + s=80, ) - for i, j in zip(imported_indices, range(other_charges)): - ax.scatter( # distortions from other charge states - np.array(keys)[i], - list(dataset["distortions"].values())[i], - c=colors[dataset_number], - edgecolors="k", - ls="-", - s=50, - zorder=10, # make sure it's on top of the other lines - marker=( - ["s", "v", "<", ">", "^", "p", "X"] * 3 - )[ # repeat markers in case many imported charge states - j - ], # different markers for different charge states - alpha=1, - label=_parse_other_charge_state_label(list(dataset["distortions"].keys())[i]), - ) - datasets[0]["Unperturbed"] = 0.0 # unperturbed energy of first dataset (our reference energy) - - # Plot Unperturbed point for every dataset, relative to the unperturbed energy of first dataset - for key, value in unperturbed_energies.items(): - if abs(value) > 0.1: # Only plot if different energy from the reference Unperturbed - print( - f"Energies for unperturbed structures obtained with different methods " - f"({dataset_labels[key]}) differ by {value:.2f}. If testing different " - "magnetic states (FM, AFM) this is normal, otherwise you may want to check this!" - ) - with plt.style.context(f"{MODULE_DIR}/shakenbreak.mplstyle"): - ax.plot( - 0, - datasets[key]["Unperturbed"], - ls="None", - marker="d", - markersize=9, - c=colors[key], - ) + _plot_unperturbed(ax=ax, unperturbed_energy=datasets[0]["Unperturbed"], color=colors[0], s=80) - with plt.style.context(f"{MODULE_DIR}/shakenbreak.mplstyle"): - ax.plot( # plot our reference energy - 0, - datasets[0]["Unperturbed"], - ls="None", - marker="d", - markersize=9, - c=colors[0], - label="Unperturbed", - ) + _set_xlim(ax, min_max_distortions) # just needs min/max vals for determining x-limits - # distortion_range is sorted_distortions range, including 0 if above/below this range - distortion_range = ( - min((*sorted_distortions, 0)), - max( - ( - *sorted_distortions, - 0, + # If several datasets, check min & max energy are included + if len(datasets) > 1: + min_energy = min(min(list(dataset["distortions"].values())) for dataset in datasets) + max_energy = max(max(list(dataset["distortions"].values())) for dataset in datasets) + ax.set_ylim( + min_energy - 0.1 * (max_energy - min_energy), + max_energy + 0.1 * (max_energy - min_energy), ) - ), - ) - # set xlim to distortion_range + 5% (matplotlib default padding) - if distortion_range[1] - distortion_range[0] > 0: - ax.set_xlim( - distortion_range[0] - 0.05 * (distortion_range[1] - distortion_range[0]), - distortion_range[1] + 0.05 * (distortion_range[1] - distortion_range[0]), - ) - # Format tick labels: - # For yaxis, 1 decimal point if energy difference between max E and min E - # > 0.4 eV, 3 if E < 0.1 eV, 2 otherwise - ax = _format_ticks( - ax=ax, - energies_list=[ - *list(datasets[0]["distortions"].values()), - datasets[0]["Unperturbed"], - ], - ) - # If several datasets, check min & max energy are included - if len(datasets) > 1: - min_energy = min(min(list(dataset["distortions"].values())) for dataset in datasets) - max_energy = max(max(list(dataset["distortions"].values())) for dataset in datasets) - ax.set_ylim( - min_energy - 0.1 * (max_energy - min_energy), - max_energy + 0.1 * (max_energy - min_energy), + ax = _format_ticks( + ax=ax, + energies_list=[ + energy + for dataset in datasets + for energy in [*dataset["distortions"].values(), datasets[0]["Unperturbed"]] + ], ) - ax.legend(frameon=True, framealpha=0.3).set_zorder(100) # show legend on top of all other datapoints + _format_legend(ax=ax) - if save_plot: # Save plot? - _save_plot( - fig=fig, - defect_name=defect_species, - output_path=output_path, - save_format=save_format, - verbose=verbose, - ) + if save_plot: # Save plot? + _save_plot( + fig=fig, + defect_name=defect_species, + output_path=output_path, + save_format=save_format, + verbose=verbose, + ) return fig From 9b5d8ecebe5cb39e1a0a57996d8674ce1312193b Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Tue, 24 Sep 2024 13:01:53 -0400 Subject: [PATCH 05/68] Update tests --- shakenbreak/plotting.py | 5 ++--- shakenbreak/shakenbreak.mplstyle | 3 +-- .../Cd_Te_s32c_2_displacement.png | Bin 256808 -> 250064 bytes .../data/remote_baseline_plots/Int_Se_1_6.png | Bin 331761 -> 318769 bytes .../Te_i_Td_Te2.83_+2.png | Bin 225240 -> 214367 bytes ...Td_Te2.83_+2_include_site_info_in_name.png | Bin 237939 -> 226596 bytes ...ot_defect_with_unrecognised_distortion.png | Bin 346844 -> 334693 bytes .../remote_baseline_plots/as_2_O_on_I_1.png | Bin 588185 -> 359718 bytes ...v_Ca_s0_0_plot_defect_without_colorbar.png | Bin 278952 -> 271814 bytes .../vac_1_Cd_-2_only_rattled.png | Bin 164073 -> 158880 bytes ...rattled_dist_from_other_charges_states.png | Bin 204631 -> 195309 bytes ...ac_1_Cd_-2_rattled_other_charge_states.png | Bin 207734 -> 198573 bytes .../vac_1_Cd_0_colors.png | Bin 329633 -> 323871 bytes .../vac_1_Cd_0_displacement.png | Bin 246045 -> 239531 bytes .../vac_1_Cd_0_fake_defect_name.png | Bin 249930 -> 243487 bytes .../vac_1_Cd_0_include_site_info_in_name.png | Bin 234641 -> 223413 bytes .../vac_1_Cd_0_max_dist.png | Bin 253082 -> 246545 bytes ...c_1_Cd_0_maxdist_title_linecolor_label.png | Bin 263268 -> 256405 bytes .../vac_1_Cd_0_not_enough_markers.png | Bin 298007 -> 292319 bytes .../vac_1_Cd_0_notitle.png | Bin 293767 -> 287910 bytes .../vac_1_Cd_0_other_charge_states.png | Bin 280690 -> 267435 bytes ...Cd_0_plot_defect_add_colorbar_max_dist.png | Bin 280141 -> 272388 bytes ...d_0_plot_defect_with_unrecognised_name.png | Bin 259024 -> 248535 bytes ...ac_1_Cd_0_plot_defect_without_colorbar.png | Bin 234184 -> 222982 bytes ..._0_plot_defect_without_title_units_meV.png | Bin 228125 -> 218589 bytes .../vac_1_Cd_0_unparsed_disp.png | Bin 253757 -> 247260 bytes tests/test_plotting.py | 4 +++- 27 files changed, 6 insertions(+), 6 deletions(-) diff --git a/shakenbreak/plotting.py b/shakenbreak/plotting.py index eb1fee49..571d94c7 100644 --- a/shakenbreak/plotting.py +++ b/shakenbreak/plotting.py @@ -764,7 +764,7 @@ def _format_legend( # set handlelength to max length of unique_labels value, divided by 2 (so enough spacing for all # handles that are included in the legend): - handlelength = max(len(handle) for handle in unique_labels.values()) / 2 + handlelength = max(max(len(handle) for handle in unique_labels.values()) / 2, 1) # Prepare the legend entries, creating a handler_map excluding 'legend_label' handler_map = {} @@ -1759,7 +1759,6 @@ def plot_datasets( ) = _format_datapoints_from_other_chargestates(energies_dict=dataset, disp_dict=None) min_max_distortions.extend([min(sorted_distortions), max(sorted_distortions)]) - colors = colors if len(datasets) == 1 else [colors[dataset_number]] * 1000 _path_col, _line = _plot_distortions( ax=ax, energies_dict=dataset, @@ -1768,7 +1767,7 @@ def plot_datasets( sorted_energies=sorted_energies, keys=keys, disp_dict=None, - colors=colors, + colors=colors if len(datasets) == 1 else [colors[dataset_number]] * 1000, style_settings=default_style_settings, label=dataset_labels[dataset_number], ) diff --git a/shakenbreak/shakenbreak.mplstyle b/shakenbreak/shakenbreak.mplstyle index 98379e4a..48e9f0de 100644 --- a/shakenbreak/shakenbreak.mplstyle +++ b/shakenbreak/shakenbreak.mplstyle @@ -50,6 +50,5 @@ ytick.left : True ytick.labelsize : 11.5 # Legend -legend.handlelength : 1.2 -legend.fontsize : 13 +legend.fontsize : 12 legend.frameon : False diff --git a/tests/data/remote_baseline_plots/Cd_Te_s32c_2_displacement.png b/tests/data/remote_baseline_plots/Cd_Te_s32c_2_displacement.png index f92253e8823777ec6b24837b49c579818ae7ca9f..423ea86d162501e45f1f1f680181531da7c8e8f1 100644 GIT binary patch delta 174459 zcmZ6z2V9fa7dMWzmbMl!RRmHjIi@RPq4rDegFA#R?`~yQd^zJOy}i!yOVcc+zvYx@(Vj3-#Hb>gz%H6P9j-k!v~0C#hVrAQG!3Q zuw=Y^ryWd6wN4f}#UJbWBV78+rIxbqPP zlT{e`CXuPD=e+TrQJC+UV{yktqJuxM-9OFF-z6BIpJ{F_G6QeckgUX##2oSZo~34TVmu&e!u!cBk(^VxTYRp4&eMNsa6WU 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