chemparseplot 1.9.1__py3-none-any.whl → 1.9.2__py3-none-any.whl

_version.py

@@ -18,7 +18,7 @@ version_tuple: tuple[int | str, ...]
 commit_id: str | None
 __commit_id__: str | None
 
-__version__ = version = '1.9.1'
-__version_tuple__ = version_tuple = (1, 9, 1)
+__version__ = version = '1.9.2'
+__version_tuple__ = version_tuple = (1, 9, 2)
 
 __commit_id__ = commit_id = None

chemparseplot/plot/neb.py

@@ -1592,12 +1592,19 @@ def landscape_half_span(x_limits, final_r, final_p, additional_atoms_data, globa
 
 
 def save_plot(output_file, dpi, *, has_strip):
-    """Save plots without tight-bbox strip overflow."""
-
-    save_kwargs = {"transparent": False, "pad_inches": 0.1, "dpi": dpi}
-    if not has_strip:
-        save_kwargs["bbox_inches"] = "tight"
-    plt.savefig(output_file, **save_kwargs)
+    """Save plots, cropping unused figure canvas (including strip layouts)."""
+
+    # Strips use imshow+Text (not unclipped AnnotationBbox growth), so tight
+    # bbox is safe and removes the large whitespace left by equal-aspect
+    # landscape axes inside a tall/wide figure.
+    del has_strip  # kept for API compatibility with callers
+    plt.savefig(
+        output_file,
+        transparent=False,
+        dpi=dpi,
+        bbox_inches="tight",
+        pad_inches=0.12,
+    )
 
 
 def profile_structure_indices(atoms_list, y_values, plot_structures, plot_mode):
@@ -1617,15 +1624,22 @@ def profile_strip_payload(atoms_list, x_values, y_values, plot_structures, plot_
     """Build an ordered strip payload for profile plots."""
 
     payload = []
+    saddle_idx = (
+        int(np.argmax(y_values[1:-1]) + 1)
+        if plot_mode == "energy" and len(y_values) > 2
+        else int(np.argmin(y_values))
+    )
     for index in profile_structure_indices(
         atoms_list, y_values, plot_structures, plot_mode
     ):
-        if plot_structures == "all":
-            label = str(index)
-        elif index == 0:
+        if index == 0:
             label = "R"
         elif index == len(atoms_list) - 1:
             label = "P"
+        elif index == saddle_idx:
+            label = "SP"
+        elif plot_structures == "all":
+            label = str(index)
         else:
             label = "SP"
         payload.append(

{chemparseplot-1.9.1.dist-info → chemparseplot-1.9.2.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: chemparseplot
-Version: 1.9.1
+Version: 1.9.2
 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-1.9.1.dist-info → chemparseplot-1.9.2.dist-info}/RECORD

@@ -1,4 +1,4 @@
-_version.py,sha256=mvIV8ywews3RAJesoI4ThDe2u4r1m5J07IiiC0b-Frc,520
+_version.py,sha256=nWUsyvbnNxGSPfdaHRbZwP5Vc6X8vUYWkDBZLc2Uheg,520
 chemparseplot/__init__.py,sha256=8M1TQDLxtr2EvjQbG6EiIyiIu149VwGMBdLfoL1LsDc,890
 chemparseplot/units.py,sha256=oWRy5OnGH4bAELtlzrAwxZQvliFDCWOtInj_itpC2rc,3688
 chemparseplot/util.py,sha256=4tYNyZcIGtjMnk0fk2XsOVZwhi0cx5_xlHzPkevY6Z0,4214
@@ -34,7 +34,7 @@ chemparseplot/parse/trajectory/neb.py,sha256=URrWXuPLBmzEZvE79QEOPI2Mj1cCzZ-V00D
 chemparseplot/plot/__init__.py,sha256=3u02ig8DBXHKtNFH_3W0nMl7r5ogHoqiDvnFmm9PdnE,946
 chemparseplot/plot/chemgp.py,sha256=V0NBfrCiNdlwUZ3fXx1Q6tuh-cIgBm91vO8KwvhKt08,37460
 chemparseplot/plot/geomscan.py,sha256=rK8z0rTTCwU_E_MS8TVOLzD_5jn3NHTeZd7PcQRDh7s,1628
-chemparseplot/plot/neb.py,sha256=O-d7IQ1mDWtWzCuH_0H-18_9WIYXlwkPOSa_cne7wqM,61002
+chemparseplot/plot/neb.py,sha256=JLZm9k65oJXrNsrUjiyTyMUva5QfcU3f99B33bA20cs,61463
 chemparseplot/plot/optimization.py,sha256=rTmssH6TCkqRrm5xk5_B-ElhZ8FKEVvOLD9UBaYbvzQ,20099
 chemparseplot/plot/plumed.py,sha256=-TJsB_ughlXtjj7dI-yOH9uzcBypMFWyr_z0V2LYo40,3883
 chemparseplot/plot/structs.py,sha256=VISc4doNnsQs2arpuI4CBVpMEH09ajrlykjULRuz-e0,6480
@@ -78,7 +78,7 @@ tests/plot/test_projection_refactor.py,sha256=O0iydKG4qfVfIv7cLsTYkZOjKLOZrlGCkI
 tests/plot/test_strip_rendering.py,sha256=zWeR9aK9YrDLzhaYw607VG3c4m6xi9YNCOctQ2zbYQs,7018
 tests/plot/test_structs_units.py,sha256=p-nisWH2jXNzYLE5SbDKAKd2-SCBX34fq-gDg_QvLCs,1403
 tests/tutorials/test_chemparseplot.py,sha256=m275SQVJ2c1AMiUMOWZFpBPje_bMVwkjwisFEoaIdC8,3581
-chemparseplot-1.9.1.dist-info/METADATA,sha256=G21Vk2JERgldNu-ifu8-nqT7S_EJ-HvpnRr5aB6KdUY,8504
-chemparseplot-1.9.1.dist-info/WHEEL,sha256=mffPy8wBnZQn2VnJUU5jE99KsxaSfiyMHV9Yt0aLVxs,87
-chemparseplot-1.9.1.dist-info/licenses/LICENSE,sha256=WpBevJdirrfildX-iO61fdIm4hJ0EQniBoxNJJPlFl0,1127
-chemparseplot-1.9.1.dist-info/RECORD,,
+chemparseplot-1.9.2.dist-info/METADATA,sha256=erb_8mjbozXW74JogWULWZJ4DD3025UFxMXmOYvZVuE,8504
+chemparseplot-1.9.2.dist-info/WHEEL,sha256=mffPy8wBnZQn2VnJUU5jE99KsxaSfiyMHV9Yt0aLVxs,87
+chemparseplot-1.9.2.dist-info/licenses/LICENSE,sha256=WpBevJdirrfildX-iO61fdIm4hJ0EQniBoxNJJPlFl0,1127
+chemparseplot-1.9.2.dist-info/RECORD,,