valyte 0.1.6__py3-none-any.whl → 0.1.8__py3-none-any.whl

valyte/dos_plot.py

@@ -57,32 +57,53 @@ def gradient_fill(x, y, ax=None, color=None, xlim=None, **kwargs):
     rgb = mcolors.to_rgb(fill_color)
     z[:, :, :3] = rgb
     
+    # Gradient Logic based on relative height
+    # We want opacity to be proportional to height relative to the max visible value (ymax_ref)
+        
+    # Create normalized alpha gradient (0 to 1)
+    # We map y-values to alpha values. 
+    # Since imshow fills a rectangle, we create a vertical gradient 
+    # and clip it later.
+    
+    # Opacity range: 0.05 (at axis) to 0.95 (at max visible height)
+    # This ensures "Darker colour at the top"
+    min_alpha = 0.05
+    max_alpha = 0.95
     
-    # Gradient: transparent at bottom (y=0), opaque near the curve
-    # This creates a gradient from bottom to top of the filled area
-    # Boosted range for better visibility as per user request
-    alpha_vals = np.linspace(0.3, 0.9, 100)
+    # Create the gradient array (vertical)
+    # 0 is bottom, 1 is top
+    gradient_vector = np.linspace(min_alpha, max_alpha, 100)
     
-    # Scale by the line's alpha
-    alpha_vals *= alpha
+    # IMPORTANT: Restore alpha scaling so total DOS (alpha=0.15) stays faint
+    gradient_vector *= alpha
     
     # If data is negative (Spin Down), we want opaque at bottom (peak) and transparent at top (axis)
-    # Current extent is [ymin, ymax]. ymin is bottom. ymax is top (0).
-    # So we want High Alpha at index 0 and Low Alpha at index 100.
     if np.mean(y) < 0:
-        alpha_vals = alpha_vals[::-1]
+        gradient_vector = gradient_vector[::-1]
         
-    z[:, :, -1] = alpha_vals[:, None]
+    z[:, :, -1] = gradient_vector[:, None]
     
     xmin, xmax = x.min(), x.max()
-    ymin, ymax = min(y.min(), 0), max(y.max(), 0)
     
-    # Handle pure negative or pure positive cases to avoid singular extent
-    if ymax == ymin:
-        ymax += 1e-6
-
+    # Determine extent based on LOCAL curve limits
+    # User requested "each curve should have its own gradient"
+    # So we scale from 0 to curve.max()
+    
+    local_ymax = max(y.max(), abs(y.min()))
+    if local_ymax == 0: local_ymax = 1.0 # Prevent singular extent
+    
+    if np.mean(y) < 0:
+        # Spin Down: Extent from -local_ymax to 0
+        extent_ymin = -local_ymax
+        extent_ymax = 0
+    else:
+        # Spin Up: Extent from 0 to local_ymax
+        extent_ymin = 0
+        extent_ymax = local_ymax
+    
     # Display the gradient image
-    im = ax.imshow(z, aspect="auto", extent=[xmin, xmax, ymin, ymax],
+    # We use the explicit extent calculated above
+    im = ax.imshow(z, aspect="auto", extent=[xmin, xmax, extent_ymin, extent_ymax],
                    origin="lower", zorder=zorder)
     
     # Clip the gradient to the area under the curve
@@ -407,6 +428,13 @@ def plot_dos(dos, pdos, out="valyte_dos.png",
     global_max = max(max_visible_y, abs(min_visible_y))
     threshold = legend_cutoff * global_max
     
+    # Auto-scale Y-axis calculation (to determine ymax_ref)
+    if ylim:
+        pass # ymax_ref = ylim[1] (Unused)
+    else:
+        # Determine likely ymax based on logic later in the function
+        pass
+
     # Filter legend items but keep all plot lines
     final_lines = []
     final_labels = []
@@ -445,6 +473,9 @@ def plot_dos(dos, pdos, out="valyte_dos.png",
         y_total_down = -dos.spin_down
         
         ax.plot(dos.energies, y_total_up, color="k", lw=1.2, label="Total DOS")
+        # Use ymax_ref here too, assuming we want scaling relative to frame too
+        # But Total DOS is often much larger. Maybe keep it separate max?
+        # User said "Maximum value after scaling". So consistent reference is good.
         gradient_fill(dos.energies, y_total_up, ax=ax, color="k", alpha=0.15)
         
         if is_spin_polarized:

{valyte-0.1.6.dist-info → valyte-0.1.8.dist-info}/METADATA

@@ -1,6 +1,6 @@
-Metadata-Version: 2.2
+Metadata-Version: 2.1
 Name: valyte
-Version: 0.1.6
+Version: 0.1.8
 Summary: A comprehensive CLI tool for VASP pre-processing (Supercells, K-points) and post-processing (DOS, Band Structure plotting)
 Home-page: https://github.com/nikyadav002/Valyte-Project
 Author: Nikhil
@@ -13,18 +13,12 @@ Description-Content-Type: text/markdown
 Requires-Dist: numpy
 Requires-Dist: matplotlib
 Requires-Dist: pymatgen
-Dynamic: author
-Dynamic: author-email
-Dynamic: classifier
-Dynamic: description
-Dynamic: description-content-type
-Dynamic: home-page
-Dynamic: requires-dist
-Dynamic: requires-python
-Dynamic: summary
+Requires-Dist: scipy
+Requires-Dist: click
+Requires-Dist: seekpath
 
 <p align="center">
-  <img src="https://raw.githubusercontent.com/nikyadav002/Valyte-Project/main/valyte/Logo.png" alt="Valyte Logo" width="100%"/>
+  <img src="valyte/Logo.png" alt="Valyte Logo" width="100%"/>
 </p>
 
 # Valyte
@@ -69,8 +63,8 @@ pip install -e .
 ## Examples
 
 <p align="center">
-  <img src="https://raw.githubusercontent.com/nikyadav002/Valyte-Project/main/valyte/valyte_dos.png" alt="DOS Plot Example" width="47%"/>
-  <img src="https://raw.githubusercontent.com/nikyadav002/Valyte-Project/main/valyte/valyte_band.png" alt="Band Structure Example" width="38%"/>
+  <img src="valyte/valyte_dos.png" alt="DOS Plot Example" width="47%"/>
+  <img src="valyte/valyte_band.png" alt="Band Structure Example" width="38%"/>
 </p>
 
 ## Updating Valyte

valyte-0.1.8.dist-info/RECORD

@@ -0,0 +1,17 @@
+valyte/Logo.png,sha256=HSZQsjsCj4y_8zeXE1kR1W7deb-6gXheEnmcLcSKUxw,4327936
+valyte/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
+valyte/band.py,sha256=fRum_BwgSqsN_lJsHFc7AhhVD5y4T5Sq7JJNhvB8J8w,11732
+valyte/band_plot.py,sha256=2jP6fEh8qDYHXxDAs4S69xDcxrzWbYcjOAWiGHwjyF4,4766
+valyte/cli.py,sha256=5lqDQTPMJTS_-u19l7MZG6GYwhFQQ0BgEJ0T13LxCtQ,9153
+valyte/dos_plot.py,sha256=PWlUSlF887-s2SXuHEjMiGLdo4_5419SVwVn1xTYvQQ,18972
+valyte/kpoints.py,sha256=_LISADqe11NBlv8LMjMkF5rWrREHB3aU5-nHvqxj3jk,3055
+valyte/supercell.py,sha256=w6Ik_krXoshgliJDiyjoIZXuifzN0ydi6VSmpzutm9Y,996
+valyte/valyte_band.png,sha256=1Bh-x7qvl1j4D9HGGbQK8OlMUrTU1mhU_kMILUsNiD8,246677
+valyte/valyte_dos.png,sha256=ViE4CycCSqFi_ZtUhA7oGI1nTyt0mHoYI6yg5-Et35k,182523
+valyte/data/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
+valyte/data/bradcrack.json,sha256=Jpaf7giqp99BAhFdLv9pRFsx_m-ooQaQpOrPDusuZX4,22614
+valyte-0.1.8.dist-info/METADATA,sha256=QpGEeHAEwcOeT7cmW9xv4uvxByeS0jYwJeaCwX5WGlc,5506
+valyte-0.1.8.dist-info/WHEEL,sha256=GV9aMThwP_4oNCtvEC2ec3qUYutgWeAzklro_0m4WJQ,91
+valyte-0.1.8.dist-info/entry_points.txt,sha256=Ny3Z5rh3Ia7lEKoMDDZOm4_jS-Zde3qFHv8f1GLUdxk,43
+valyte-0.1.8.dist-info/top_level.txt,sha256=72-UqyU15JSWDjtBQf6cY0_UBqz0EU2FoVeXjd1JZ5M,7
+valyte-0.1.8.dist-info/RECORD,,

{valyte-0.1.6.dist-info → valyte-0.1.8.dist-info}/WHEEL

@@ -1,5 +1,5 @@
 Wheel-Version: 1.0
-Generator: setuptools (75.8.0)
+Generator: setuptools (75.1.0)
 Root-Is-Purelib: true
 Tag: py3-none-any
 

valyte-0.1.6.dist-info/RECORD

@@ -1,15 +0,0 @@
-valyte/Logo.png,sha256=HSZQsjsCj4y_8zeXE1kR1W7deb-6gXheEnmcLcSKUxw,4327936
-valyte/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-valyte/band.py,sha256=qipx3YIlcl2yV-g6nn_YPRJCidvlrxZKEQzSRyBkwac,1917
-valyte/band_plot.py,sha256=2jP6fEh8qDYHXxDAs4S69xDcxrzWbYcjOAWiGHwjyF4,4766
-valyte/cli.py,sha256=c5At8G4t6IoZEQKEJdBP72TzsKweUX5DIiaaUd9aQXg,8847
-valyte/dos_plot.py,sha256=M3Jg1AaS60CIKBv2pfvrtnSEu61EIvA_yqbYtr4A0g8,17792
-valyte/kpoints.py,sha256=_LISADqe11NBlv8LMjMkF5rWrREHB3aU5-nHvqxj3jk,3055
-valyte/supercell.py,sha256=w6Ik_krXoshgliJDiyjoIZXuifzN0ydi6VSmpzutm9Y,996
-valyte/valyte_band.png,sha256=1Bh-x7qvl1j4D9HGGbQK8OlMUrTU1mhU_kMILUsNiD8,246677
-valyte/valyte_dos.png,sha256=ViE4CycCSqFi_ZtUhA7oGI1nTyt0mHoYI6yg5-Et35k,182523
-valyte-0.1.6.dist-info/METADATA,sha256=e-tZzPBhtukUAa574Zx8ILM3Q2d3pP6x_5lb2pZh7zc,5835
-valyte-0.1.6.dist-info/WHEEL,sha256=In9FTNxeP60KnTkGw7wk6mJPYd_dQSjEZmXdBdMCI-8,91
-valyte-0.1.6.dist-info/entry_points.txt,sha256=Ny3Z5rh3Ia7lEKoMDDZOm4_jS-Zde3qFHv8f1GLUdxk,43
-valyte-0.1.6.dist-info/top_level.txt,sha256=72-UqyU15JSWDjtBQf6cY0_UBqz0EU2FoVeXjd1JZ5M,7
-valyte-0.1.6.dist-info/RECORD,,