chemparseplot 1.9.4__tar.gz → 1.9.6__tar.gz

{chemparseplot-1.9.4 → chemparseplot-1.9.6}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: chemparseplot
-Version: 1.9.4
+Version: 1.9.6
 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-1.9.4 → chemparseplot-1.9.6}/_version.py

@@ -18,7 +18,7 @@ version_tuple: tuple[int | str, ...]
 commit_id: str | None
 __commit_id__: str | None
 
-__version__ = version = '1.9.4'
-__version_tuple__ = version_tuple = (1, 9, 4)
+__version__ = version = '1.9.6'
+__version_tuple__ = version_tuple = (1, 9, 6)
 
 __commit_id__ = commit_id = None

{chemparseplot-1.9.4 → chemparseplot-1.9.6}/chemparseplot/plot/neb.py

@@ -546,6 +546,7 @@ def plot_structure_strip(
     perspective_tilt=0.0,
     max_display_height_px: float | None = None,
     width_fill_fraction=0.82,
+    prefer_single_row: bool = True,
 ) -> Any:
     """Renders a horizontal gallery of atomic structures.
 
@@ -562,6 +563,10 @@ def plot_structure_strip(
         Color for divider lines.
     divider_style : str
         Linestyle for divider lines (e.g. ``"--"``, ``"-"``, ``":"``).
+    prefer_single_row : bool
+        If True (default), pack up to 16 structures in one row. If False,
+        honour ``max_cols`` so e.g. 12 images with ``max_cols=6`` become two
+        rows of larger molecules.
 
     ```{versionadded} 0.1.0
     ```
@@ -584,9 +589,12 @@ def plot_structure_strip(
 
     ax.axis("off")
     n_plot = len(atoms_list)
-    # Prefer a single row when everything fits; multi-row with a shared label
-    # baseline previously stacked numbers on top of each other.
-    effective_max_cols = max(max_cols, n_plot) if n_plot <= 16 else max_cols
+    # Single-row packing is optional: landscape strips with many images often
+    # want max_cols=6 → two rows of larger structures.
+    if prefer_single_row and n_plot <= 16:
+        effective_max_cols = max(max_cols, n_plot)
+    else:
+        effective_max_cols = max(1, int(max_cols))
     n_cols = min(n_plot, effective_max_cols)
     n_rows = (n_plot + effective_max_cols - 1) // effective_max_cols
 
@@ -1590,11 +1598,14 @@ 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)
@@ -1605,9 +1616,9 @@ 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)