chemparseplot 1.9.3__tar.gz → 1.9.5__tar.gz

{chemparseplot-1.9.3 → chemparseplot-1.9.5}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: chemparseplot
-Version: 1.9.3
+Version: 1.9.5
 Summary: Parsers and plotting tools for computational chemistry
 Project-URL: Documentation, https://chemparseplot.rgoswami.me
 Project-URL: Issues, https://github.com/HaoZeke/chemparseplot/issues

{chemparseplot-1.9.3 → chemparseplot-1.9.5}/_version.py

@@ -18,7 +18,7 @@ version_tuple: tuple[int | str, ...]
 commit_id: str | None
 __commit_id__: str | None
 
-__version__ = version = '1.9.3'
-__version_tuple__ = version_tuple = (1, 9, 3)
+__version__ = version = '1.9.5'
+__version_tuple__ = version_tuple = (1, 9, 5)
 
 __commit_id__ = commit_id = None

{chemparseplot-1.9.3 → chemparseplot-1.9.5}/chemparseplot/plot/neb.py

@@ -1362,8 +1362,12 @@ def plot_landscape_path_overlay(
     )
 
     cb = ax.figure.colorbar(
-        plt.cm.ScalarMappable(norm=norm, cmap=colormap), ax=ax, label=z_label
+        plt.cm.ScalarMappable(norm=norm, cmap=colormap),
+        ax=ax,
+        fraction=0.046,
+        pad=0.02,
     )
+    cb.set_label(z_label, rotation=270, labelpad=16)
     return cb
 
 
@@ -1586,11 +1590,14 @@ def landscape_half_span(
     *,
     path_pad: float = 1.15,
     min_half: float = 0.02,
+    equal_metric: bool = True,
 ):
-    """Symmetric |d| half-span from the path (and optional overlays), not s/2.
+    """Symmetric |d| half-span for a projected (s, d) landscape.
 
-    Using the reaction-progress half-width as the default forced a near-square
-    frame and large empty bands above/below paths that stay near ``d=0``.
+    With ``equal_metric=True`` (default), the half-span is at least half the
+    *s* window so that ``Δs = Δd`` and ``set_aspect('equal')`` yields a square
+    panel where 1 Å of progress matches 1 Å of orthogonal deviation (same RMSD
+    metric). Path/overlay markers still expand the span when they exceed that.
     """
 
     basis = landscape_projection_basis(global_basis, final_r, final_p)
@@ -1601,9 +1608,9 @@ def landscape_half_span(
             np.array([overlay.r]), np.array([overlay.p]), basis
         )
         half_span = max(half_span, abs(float(add_d[0])) * path_pad)
-    # Tiny floor only (absolute), never a fraction of s — that reintroduced the
-    # empty top/bottom bands on near-linear paths.
-    del x_limits  # reserved for future asymmetric s handling
+    if equal_metric and x_limits is not None:
+        s_half = 0.5 * max(float(x_limits[1] - x_limits[0]), 1e-9)
+        half_span = max(half_span, s_half)
     return max(half_span, min_half)
 
 
@@ -1671,7 +1678,9 @@ def save_plot(output_file, dpi, *, has_strip):
         transparent=False,
         dpi=dpi,
         bbox_inches="tight",
-        pad_inches=0.05,
+        # Enough pad for vertical axis labels / colorbar titles on equal-aspect
+        # (s,d) landscapes; still crops large empty canvas from the figure.
+        pad_inches=0.25,
     )