ipyvasp 1.1.4__py2.py3-none-any.whl → 1.1.6__py2.py3-none-any.whl

ipyvasp/_version.py

@@ -1 +1 @@
-__version__ = "1.1.4"
+__version__ = "1.1.6"

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
@@ -810,14 +810,15 @@ class BrZoneData(Dict2Data):
                 pts = pts[mask]
             return pts
         
-        # Orthogonal/Cartesian-aligned case
-        target_span = np.linalg.norm(self.basis.sum(axis=0)) * (np.array(nxyz) - 1)
+        # Orthogonal/Cartesian-aligned case, span of cell must be considered 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
         
-        # 2. Map Cartesian box corners to Lattice 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
         corners_frac = self.to_fractional(corners_cart)
         
-        # 3. Find integer bounds (Must use +1 for inclusive arange)
+        # Find integer bounds (Must use +1 later for inclusive arange)
         n_min = np.floor(corners_frac.min(axis=0)).astype(int)
         n_max = np.ceil(corners_frac.max(axis=0)).astype(int)
         
@@ -825,18 +826,13 @@ class BrZoneData(Dict2Data):
         grid_n = np.array(np.meshgrid(*ranges, indexing='ij')).T.reshape(-1, 3)
         
         all_pts = self.to_cartesian(grid_n)
-        
-        # 4. Clipping with a slightly more generous epsilon to prevent missing bridge points
-        eps = 1e-9
+         
+        eps = 1e-9 # Clip points to target span in cartesian space
         mask = (all_pts >= -eps).all(axis=1) & (all_pts <= target_span + eps).all(axis=1)
         pts = all_pts[mask]
-        
-        N = np.cumprod(nxyz)[-1]
-        if len(pts) > N: # box becomes too much inclusive at larger points, restrict that
-            dist = np.linalg.norm(pts - pts.mean(axis=0), axis=1)
-            pts = pts[np.argsort(dist)[:N]]
+        pts = pts - pts.min(axis=0) # shift to zero, in case of cell, they don't start at zero
 
-        # 5. Apply Global Normalized filter (preserves geometry)
+        # Apply Global Normalized filter (preserves geometry)
         if filter and len(pts) > 0:
             p_min, p_max = pts.min(axis=0), pts.max(axis=0)
             global_range = np.max(p_max - p_min) or 1.0
@@ -855,7 +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-1.1.4.dist-info → ipyvasp-1.1.6.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: ipyvasp
-Version: 1.1.4
+Version: 1.1.6
 Summary: A processing tool for VASP DFT input/output processing in Jupyter Notebook.
 Home-page: https://github.com/massgh/ipyvasp
 Author: Abdul Saboor

{ipyvasp-1.1.4.dist-info → ipyvasp-1.1.6.dist-info}/RECORD

@@ -2,7 +2,7 @@ ipyvasp/__init__.py,sha256=pzTqeKuf6sN2GQmaexmMgG677ggT3sxIFyQDXq_2whU,1422
 ipyvasp/__main__.py,sha256=eJV1TZSiT8mC_VqAeksNnBI2I8mKMiPkEIlwikbtOjI,216
 ipyvasp/_enplots.py,sha256=gJ7S9WBmrxvDEbmoccDRaJG01kpx9oNlRf7mozigbgY,37872
 ipyvasp/_lattice.py,sha256=LW20S2p_jx4bth5JedFnsvAvw6iWT1wLMmoi0Acsz2Y,108120
-ipyvasp/_version.py,sha256=PZhUTNgGE_in6n-SwcZzX-gYtmYPohHIX-3AQqOiJEY,23
+ipyvasp/_version.py,sha256=x9FL2OT2SXh3wQnwMN-1smbRacRTCOYcgAuQFQqi_0s,23
 ipyvasp/bsdos.py,sha256=hVHpxkdT2ImRsxwFvMSMHxRSo4LqDM90DnUhwTP8vcs,32192
 ipyvasp/cli.py,sha256=-Lf-qdTvs7WyrA4ALNLaoqxMjLsZkXdPviyQps3ezqg,6880
 ipyvasp/evals_dataframe.py,sha256=n2iSH4D4ZbrxlAV4yDTVHbcl3ycfD0zfQYmTBcxjfkE,20789
@@ -15,11 +15,11 @@ ipyvasp/widgets.py,sha256=Bpa4Y3Eopk_ZPFsVetfysClZP2q_2ONvmOwUol9vVGI,53154
 ipyvasp/core/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 ipyvasp/core/parser.py,sha256=o-uHyL_w9W0pmxoSt3JmLwwmmT3WRHlHSs_NoiHO-hs,39401
 ipyvasp/core/plot_toolkit.py,sha256=ru8-FLJp8-X2p_Ft0F3K68qNSUJhy3jQD_S2zW50FWg,40930
-ipyvasp/core/serializer.py,sha256=JhtvuWjqBVSWzsDodUzsO_avTxC5yBH8NkFTM95-FEk,42385
+ipyvasp/core/serializer.py,sha256=Rm1PQlE3NubDl61a4yT89o-8ZwWySbfMJo89L0lIB9o,42387
 ipyvasp/core/spatial_toolkit.py,sha256=dXowREhiFzBvvr5f_bApzFhf8IzjH2E2Ix90oCBUetY,14885
-ipyvasp-1.1.4.dist-info/LICENSE,sha256=F3SO5RiAZOMfmMGf1KOuk2g_c4ObvuBJhd9iBLDgXoQ,1263
-ipyvasp-1.1.4.dist-info/METADATA,sha256=pUPSVUeAInyhEuZ_XGLmVUc2ndKaW8SUtqGdvgU1Yus,3218
-ipyvasp-1.1.4.dist-info/WHEEL,sha256=Kh9pAotZVRFj97E15yTA4iADqXdQfIVTHcNaZTjxeGM,110
-ipyvasp-1.1.4.dist-info/entry_points.txt,sha256=aU-gGjQG2Q8XfxDlNc_8__cwfp8WG2K5ZgFPInTm2jg,45
-ipyvasp-1.1.4.dist-info/top_level.txt,sha256=ftziWlMWu_1VpDP1sRTFrkfBnWxAi393HYDVu4wRhUk,8
-ipyvasp-1.1.4.dist-info/RECORD,,
+ipyvasp-1.1.6.dist-info/LICENSE,sha256=F3SO5RiAZOMfmMGf1KOuk2g_c4ObvuBJhd9iBLDgXoQ,1263
+ipyvasp-1.1.6.dist-info/METADATA,sha256=Ti7-dOcP95hKKkDkJKyONM7j6aiPgog96Z6EWRhAS4Q,3218
+ipyvasp-1.1.6.dist-info/WHEEL,sha256=Kh9pAotZVRFj97E15yTA4iADqXdQfIVTHcNaZTjxeGM,110
+ipyvasp-1.1.6.dist-info/entry_points.txt,sha256=aU-gGjQG2Q8XfxDlNc_8__cwfp8WG2K5ZgFPInTm2jg,45
+ipyvasp-1.1.6.dist-info/top_level.txt,sha256=ftziWlMWu_1VpDP1sRTFrkfBnWxAi393HYDVu4wRhUk,8
+ipyvasp-1.1.6.dist-info/RECORD,,