ipyvasp 1.1.5__tar.gz → 1.1.7__tar.gz

{ipyvasp-1.1.5 → ipyvasp-1.1.7}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: ipyvasp
-Version: 1.1.5
+Version: 1.1.7
 Summary: A processing tool for VASP DFT input/output processing in Jupyter Notebook.
 Home-page: https://github.com/massgh/ipyvasp
 Author: Abdul Saboor

{ipyvasp-1.1.5 → ipyvasp-1.1.7}/ipyvasp/_enplots.py

@@ -832,7 +832,7 @@ _hover_temp = { # keep order same
 
 @gu._fmt_doc(_docs)
 def iplot_bands(
-    K, E, occs = None, fig=None, elim=None, kticks=None, interp=None, title=None, **kwargs
+    K, E, occs = None, kpoints=None, fig=None, elim=None, kticks=None, interp=None, title=None, **kwargs
 ):
     """Plot band structure using plotly.
     {params}\n    {K}\n    {E}
@@ -857,7 +857,7 @@ def iplot_bands(
         ["X"],
         interp,
         E if occs is None else occs,
-        np.array([K, K, K]).reshape((-1, 3)),
+        np.array([K, K, K]).T if kpoints is None else kpoints, # for hover, use correct points
         maxwidth=1,
         indices=indices,
     )  # moking other arrays, we need only

ipyvasp-1.1.7/ipyvasp/_version.py

@@ -0,0 +1 @@
+__version__ = "1.1.7"

{ipyvasp-1.1.5 → ipyvasp-1.1.7}/ipyvasp/bsdos.py

@@ -606,6 +606,7 @@ class Bands(_BandsDosBase):
             {"K": data.kpath, "indices": data.bands},
             data.evals[spin] - data.ezero,
             occs = data.occs[spin],
+            kpoints = data.kpoints,
             **kwargs,
         )
 

{ipyvasp-1.1.5 → ipyvasp-1.1.7}/ipyvasp/core/plot_toolkit.py

@@ -260,7 +260,7 @@ def get_axes(
             axs_dict[i] = ax
 
     for key, ax in axs_dict.items():
-        if is_match(axes_off, key): ax.set_axis_off()
+        if axes_off is True or is_match(axes_off, key): ax.set_axis_off()
         if ax.name == "3d": ax.view_init(elev=elev, azim=azim)
         _monkey_patch(ax)
 

{ipyvasp-1.1.5 → ipyvasp-1.1.7}/ipyvasp/core/serializer.py

@@ -774,7 +774,7 @@ class BrZoneData(Dict2Data):
         nxyz : list or tuple of 3 ints
             Number of tiles along each cartesian direction [nx, ny, nz].
             Must be 3 positive integers.
-            If primitive = False, result is not guaranteed to be same size as ``nx * ny * nz`` due to shape distortion.
+            If primitive = False, result is not guaranteed to be same size as ``nx * ny * nz`` due to lack of basis alignment with orthogonal axes.
         filter : callable, optional
             Function filter(x,y,z) that takes normalized (to 1) cartesian coordinates and returns bool.
         primitive : bool
@@ -811,7 +811,8 @@ class BrZoneData(Dict2Data):
             return pts
         
         # Orthogonal/Cartesian-aligned case, span of cell must be considered in cartesian space
-        target_span = (np.array(nxyz) - 1) * np.ptp(self.basis, axis=0) # total span in cartesian space
+        scale = np.ptp(self.normals[:3],axis=1) # X,Y,Z, shape (3, N) are face centers
+        target_span = (np.array(nxyz) - 1) * scale # total span in cartesian space
         
         # Map Cartesian box corners to Lattice Space
         corners_cart = np.array([[i, j, k] for i in [0, 1] for j in [0, 1] for k in [0, 1]]) * target_span
@@ -850,7 +851,7 @@ class CellData(Dict2Data):
     _req_keys = ("basis", "faces", "vertices")
 
     def __init__(self, d):
-        super().__init__({k: v for k, v in d.items() if k != "primitive"})
+        super().__init__({**d, "primitive": True})  # to use BZ methods properly, but only in primitive mode
 
     @property
     def faces_coords(self):

{ipyvasp-1.1.5 → ipyvasp-1.1.7}/ipyvasp.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: ipyvasp
-Version: 1.1.5
+Version: 1.1.7
 Summary: A processing tool for VASP DFT input/output processing in Jupyter Notebook.
 Home-page: https://github.com/massgh/ipyvasp
 Author: Abdul Saboor

ipyvasp-1.1.5/ipyvasp/_version.py

@@ -1 +0,0 @@
-__version__ = "1.1.5"