chemparseplot 1.10.0__tar.gz → 1.10.2__tar.gz

{chemparseplot-1.10.0 → chemparseplot-1.10.2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: chemparseplot
-Version: 1.10.0
+Version: 1.10.2
 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-1.10.0 → chemparseplot-1.10.2}/_version.py

@@ -18,7 +18,7 @@ version_tuple: tuple[int | str, ...]
 commit_id: str | None
 __commit_id__: str | None
 
-__version__ = version = '1.10.0'
-__version_tuple__ = version_tuple = (1, 10, 0)
+__version__ = version = '1.10.2'
+__version_tuple__ = version_tuple = (1, 10, 2)
 
 __commit_id__ = commit_id = None

{chemparseplot-1.10.0 → chemparseplot-1.10.2}/chemparseplot/plot/landscape.py

@@ -170,9 +170,19 @@ def run_sketchmap(
         for line in lm_raw.splitlines()
         if line.strip() and not line.startswith("#")
     ]
-    idx = np.array([int(r[0]) for r in rows])
+    idx = [int(r[0]) for r in rows]
+    # Guarantee the pinned rows: dimlandmark's -ifirst only seeds the greedy
+    # walk, and farthest-point sampling skips anything near an already-kept
+    # point, which is exactly where a pinned reference's twin sits.
+    selected = [i for i in idx if i >= n_pinned]
+    keep = list(range(n_pinned)) + selected
+    keep = keep[:max(n_landmark, n_pinned)]
+    idx = np.array(keep)
     (workdir / "landmarks.dat").write_text(
-        "\n".join(" ".join(r[1:]) for r in rows) + "\n"
+        "\n".join(
+            " ".join(f"{v:.8f}" for v in matrix[i]) for i in keep
+        )
+        + "\n"
     )
     proj = subprocess.run(  # noqa: S603
         [

{chemparseplot-1.10.0 → chemparseplot-1.10.2}/chemparseplot/plot/neb.py

@@ -624,7 +624,12 @@ def plot_structure_strip(
     ax.set_ylim(0, ax_h_px)
 
     per_col_px = ax_w_px / max(n_cols, 1)
-    label_band_px = label_fontsize * fig.dpi / 72 * 1.8
+    # The band must hold the tallest label: multiline labels previously
+    # overflowed a fixed 1.8-line reservation into the structure images.
+    max_label_lines = max(
+        (str(lbl).count("\n") + 1 for lbl in labels), default=1
+    ) if labels else 1
+    label_band_px = label_fontsize * fig.dpi / 72 * (0.9 + 1.35 * max_label_lines)
     top_padding_px = 6.0
     bottom_padding_px = 6.0
     row_gap_px = 10.0