Merge branch 'master' into cleanup-test-files

Author: DanielYang59

.github/release.yml

@@ -14,6 +14,8 @@ changelog:
       labels: [housekeeping]
     - title: 🚀 Performance
       labels: [performance]
+    - title: 🚧 CI
+      labels: [ci]
     - title: 💡 Refactoring
       labels: [refactor]
     - title: 🧪 Tests

docs/CHANGES.md

@@ -103,9 +103,7 @@ def __init__(
             renormalized_entries = []
             for entry in entries:
                 comp_dict = entry.composition.as_dict()
-                renormalization_energy = sum(
-                    [comp_dict[el] * _el_refs[Element(el)].energy_per_atom for el in comp_dict]
-                )
+                renormalization_energy = sum(comp_dict[el] * _el_refs[Element(el)].energy_per_atom for el in comp_dict)
                 renormalized_entries.append(_renormalize_entry(entry, renormalization_energy / sum(comp_dict.values())))
 
             entries = renormalized_entries

pymatgen/analysis/chempot_diagram.py

@@ -68,8 +68,9 @@ def get_pattern(self, structure: Structure, scaled=True, two_theta_range=(0, 90)
                 sphere of radius 2 / wavelength.
 
         Returns:
-            (DiffractionPattern)
+            DiffractionPattern
         """
+        raise NotImplementedError
 
     def get_plot(
         self,

pymatgen/analysis/diffraction/core.py

@@ -79,7 +79,7 @@ def get_pattern(self, structure: Structure, scaled=True, two_theta_range=(0, 90)
                 sphere of radius 2 / wavelength.
 
         Returns:
-            (NDPattern)
+            DiffractionPattern: ND pattern
         """
         if self.symprec:
             finder = SpacegroupAnalyzer(structure, symprec=self.symprec)

pymatgen/analysis/diffraction/neutron.py

@@ -140,7 +140,7 @@ def get_pattern(self, structure: Structure, scaled=True, two_theta_range=(0, 90)
                 sphere of radius 2 / wavelength.
 
         Returns:
-            (XRDPattern)
+            DiffractionPattern: XRD pattern
         """
         if self.symprec:
             finder = SpacegroupAnalyzer(structure, symprec=self.symprec)

pymatgen/analysis/diffraction/xrd.py

@@ -291,7 +291,7 @@ def get_site_energy(self, site_index):
             site_index (int): Index of site
 
         Returns:
-        (float) - Energy of that site
+            float: Energy of that site
         """
         if not self._initialized:
             self._calc_ewald_terms()

pymatgen/analysis/ewald.py

@@ -1168,7 +1168,7 @@ def _is_in_targets(site, targets):
         targets ([Element]) List of elements
 
     Returns:
-         (boolean) Whether this site contains a certain list of elements
+        boolean: Whether this site contains a certain list of elements
     """
     elems = _get_elements(site)
     return all(elem in targets for elem in elems)

pymatgen/analysis/local_env.py

@@ -518,7 +518,7 @@ def sulfide_type(structure):
         structure (Structure): Input structure.
 
     Returns:
-        (str) sulfide/polysulfide or None if structure is a sulfate.
+        str: sulfide/polysulfide or None if structure is a sulfate.
     """
     structure = structure.copy().remove_oxidation_states()
     sulphur = Element("S")

pymatgen/analysis/structure_analyzer.py

@@ -121,7 +121,7 @@ def __init__(
         """
         self.miller_index = miller_index
         self.label = label
-        self.adsorbates = adsorbates if adsorbates else []
+        self.adsorbates = adsorbates or []
         self.clean_entry = clean_entry
         self.ads_entries_dict = {str(next(iter(ads.composition.as_dict()))): ads for ads in self.adsorbates}
         self.mark = marker
@@ -180,7 +180,7 @@ def surface_energy(self, ucell_entry, ref_entries=None):
             float: The surface energy of the slab.
         """
         # Set up
-        ref_entries = ref_entries if ref_entries else []
+        ref_entries = ref_entries or []
 
         # Check if appropriate ref_entries are present if the slab is non-stoichiometric
         # TODO: There should be a way to identify which specific species are
@@ -861,6 +861,7 @@ def chempot_vs_gamma_plot_one(
         """
         delu_dict = delu_dict or {}
         chempot_range = sorted(chempot_range)
+        ax = ax or plt.gca()
 
         # use dashed lines for slabs that are not stoichiometric
         # w.r.t. bulk. Label with formula if non-stoichiometric
@@ -884,9 +885,10 @@ def chempot_vs_gamma_plot_one(
 
         se_range = np.array(gamma_range) * EV_PER_ANG2_TO_JOULES_PER_M2 if JPERM2 else gamma_range
 
-        mark = entry.mark if entry.mark else mark
-        c = entry.color if entry.color else self.color_dict[entry]
-        return plt.plot(chempot_range, se_range, mark, color=c, label=label)
+        mark = entry.mark or mark
+        color = entry.color or self.color_dict[entry]
+        ax.plot(chempot_range, se_range, mark, color=color, label=label)
+        return ax
 
     def chempot_vs_gamma(
         self,
@@ -941,7 +943,7 @@ def chempot_vs_gamma(
             delu_dict = {}
         chempot_range = sorted(chempot_range)
 
-        plt = plt if plt else pretty_plot(width=8, height=7)
+        plt = plt or pretty_plot(width=8, height=7)
         axes = plt.gca()
 
         for hkl in self.all_slab_entries:
@@ -1175,7 +1177,7 @@ def surface_chempot_range_map(
         """
         # Set up
         delu_dict = delu_dict or {}
-        ax = ax if ax else pretty_plot(12, 8)
+        ax = ax or pretty_plot(12, 8)
         el1, el2 = str(elements[0]), str(elements[1])
         delu1 = Symbol(f"delu_{elements[0]}")
         delu2 = Symbol(f"delu_{elements[1]}")
@@ -1255,7 +1257,7 @@ def surface_chempot_range_map(
                 # Label the phases
                 x = np.mean([max(xvals), min(xvals)])
                 y = np.mean([max(yvals), min(yvals)])
-                label = entry.label if entry.label else entry.reduced_formula
+                label = entry.label or entry.reduced_formula
                 ax.annotate(label, xy=[x, y], xytext=[x, y], fontsize=fontsize)
 
         # Label plot
@@ -1314,7 +1316,7 @@ def entry_dict_from_list(all_slab_entries):
         hkl = tuple(entry.miller_index)
         if hkl not in entry_dict:
             entry_dict[hkl] = {}
-        clean = entry.clean_entry if entry.clean_entry else entry
+        clean = entry.clean_entry or entry
         if clean not in entry_dict[hkl]:
             entry_dict[hkl][clean] = []
         if entry.adsorbates:
@@ -1425,7 +1427,7 @@ def get_locpot_along_slab_plot(self, label_energies=True, plt=None, label_fontsi
 
         Returns plt of the locpot vs c axis
         """
-        plt = plt if plt else pretty_plot(width=6, height=4)
+        plt = plt or pretty_plot(width=6, height=4)
 
         # plot the raw locpot signal along c
         plt.plot(self.along_c, self.locpot_along_c, "b--")
@@ -1769,7 +1771,7 @@ def plot_one_stability_map(
         label="",
         increments=50,
         delu_default=0,
-        plt=None,
+        ax=None,
         from_sphere_area=False,
         e_units="keV",
         r_units="nanometers",
@@ -1797,8 +1799,11 @@ def plot_one_stability_map(
             r_units (str): Can be nanometers or Angstrom
             e_units (str): Can be keV or eV
             normalize (str): Whether or not to normalize energy by volume
+
+        Returns:
+            plt.Axes: matplotlib Axes object
         """
-        plt = plt or pretty_plot(width=8, height=7)
+        ax = ax or pretty_plot(width=8, height=7)
 
         wulff_shape = analyzer.wulff_from_chempot(delu_dict=delu_dict, delu_default=delu_default, symprec=self.symprec)
 
@@ -1818,21 +1823,21 @@ def plot_one_stability_map(
             r_list.append(radius)
 
         ru = "nm" if r_units == "nanometers" else r"\AA"
-        plt.xlabel(rf"Particle radius (${ru}$)")
+        ax.xlabel(rf"Particle radius (${ru}$)")
         eu = f"${e_units}/{ru}^3$"
-        plt.ylabel(rf"$G_{{form}}$ ({eu})")
+        ax.ylabel(rf"$G_{{form}}$ ({eu})")
 
-        plt.plot(r_list, gform_list, label=label)
+        ax.plot(r_list, gform_list, label=label)
 
-        return plt
+        return ax
 
     def plot_all_stability_map(
         self,
         max_r,
         increments=50,
         delu_dict=None,
         delu_default=0,
-        plt=None,
+        ax=None,
         labels=None,
         from_sphere_area=False,
         e_units="keV",
@@ -1857,17 +1862,20 @@ def plot_all_stability_map(
             from_sphere_area (bool): There are two ways to calculate the bulk
                 formation energy. Either by treating the volume and thus surface
                 area of the particle as a perfect sphere, or as a Wulff shape.
+
+        Returns:
+            plt.Axes: matplotlib Axes object
         """
-        plt = plt or pretty_plot(width=8, height=7)
+        ax = ax or pretty_plot(width=8, height=7)
 
-        for i, analyzer in enumerate(self.se_analyzers):
-            label = labels[i] if labels else ""
-            plt = self.plot_one_stability_map(
+        for idx, analyzer in enumerate(self.se_analyzers):
+            label = labels[idx] if labels else ""
+            ax = self.plot_one_stability_map(
                 analyzer,
                 max_r,
                 delu_dict,
                 label=label,
-                plt=plt,
+                ax=ax,
                 increments=increments,
                 delu_default=delu_default,
                 from_sphere_area=from_sphere_area,
@@ -1877,7 +1885,7 @@ def plot_all_stability_map(
                 scale_per_atom=scale_per_atom,
             )
 
-        return plt
+        return ax
 
 
 def sub_chempots(gamma_dict, chempots):

pymatgen/analysis/surface_analysis.py

@@ -378,7 +378,7 @@ def get_plot(
                 Joules per square meter (True)
 
         Returns:
-            (matplotlib.pyplot)
+            mpl_toolkits.mplot3d.Axes3D: 3D plot of the Wulff shape.
         """
         from mpl_toolkits.mplot3d import art3d
 
@@ -472,7 +472,7 @@ def get_plot(
             ax_3d.grid("off")
         if axis_off:
             ax_3d.axis("off")
-        return plt
+        return ax_3d
 
     def get_plotly(
         self,

pymatgen/analysis/wulff.py

@@ -1199,7 +1199,7 @@ def reduce_formula(sym_amt, iupac_ordering: bool = False) -> tuple[str, float]:
             the elements.
 
     Returns:
-        (reduced_formula, factor).
+        tuple[str, float]: reduced formula and factor.
     """
     syms = sorted(sym_amt, key=lambda x: [get_el_sp(x).X, x])