ipyvasp 1.1.5__py2.py3-none-any.whl → 1.1.7__py2.py3-none-any.whl

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/_version.py

@@ -1 +1 @@
-__version__ = "1.1.5"
+__version__ = "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/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/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.dist-info → ipyvasp-1.1.7.dist-info}/METADATA

@@ -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.dist-info → ipyvasp-1.1.7.dist-info}/RECORD

@@ -1,9 +1,9 @@
 ipyvasp/__init__.py,sha256=pzTqeKuf6sN2GQmaexmMgG677ggT3sxIFyQDXq_2whU,1422
 ipyvasp/__main__.py,sha256=eJV1TZSiT8mC_VqAeksNnBI2I8mKMiPkEIlwikbtOjI,216
-ipyvasp/_enplots.py,sha256=gJ7S9WBmrxvDEbmoccDRaJG01kpx9oNlRf7mozigbgY,37872
+ipyvasp/_enplots.py,sha256=GwS73sw4v_wZPQcI5eo7_XZIITc3fYXHYNSZIjrtOBo,37935
 ipyvasp/_lattice.py,sha256=LW20S2p_jx4bth5JedFnsvAvw6iWT1wLMmoi0Acsz2Y,108120
-ipyvasp/_version.py,sha256=neh7i8wZ1x6FcsvBBU2qQY3vJro_j6McS8uQFuJdY2M,23
-ipyvasp/bsdos.py,sha256=hVHpxkdT2ImRsxwFvMSMHxRSo4LqDM90DnUhwTP8vcs,32192
+ipyvasp/_version.py,sha256=gbHQVWnpEE4n3qcJPMESiBPONAUCNTC9emVUmT2bcck,23
+ipyvasp/bsdos.py,sha256=zafH7uzCdWiY0wZLNewUQrtESE8SBaQ-omXL96-yNv0,32229
 ipyvasp/cli.py,sha256=-Lf-qdTvs7WyrA4ALNLaoqxMjLsZkXdPviyQps3ezqg,6880
 ipyvasp/evals_dataframe.py,sha256=n2iSH4D4ZbrxlAV4yDTVHbcl3ycfD0zfQYmTBcxjfkE,20789
 ipyvasp/lattice.py,sha256=NAe4cmXwkd6V0pRDTw1g5_CoNMfqOIT-NpyOSlSfyv0,33710
@@ -14,12 +14,12 @@ ipyvasp/utils.py,sha256=1eVDhYzK3dr0AC_CouWrU3xIhbVJu7AABscV-qi_vAA,18000
 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=Jlz_d7ZoQlziplFM973_KR7eNyc0EoaMgn8hX7JsOPo,42258
+ipyvasp/core/plot_toolkit.py,sha256=5S4OETfp3dz_862Rp4RcrvWxwqEWf-Z_YdwVY15fjkE,40950
+ipyvasp/core/serializer.py,sha256=Rm1PQlE3NubDl61a4yT89o-8ZwWySbfMJo89L0lIB9o,42387
 ipyvasp/core/spatial_toolkit.py,sha256=dXowREhiFzBvvr5f_bApzFhf8IzjH2E2Ix90oCBUetY,14885
-ipyvasp-1.1.5.dist-info/LICENSE,sha256=F3SO5RiAZOMfmMGf1KOuk2g_c4ObvuBJhd9iBLDgXoQ,1263
-ipyvasp-1.1.5.dist-info/METADATA,sha256=QoEJ35c8SxNEur2jlf2cM18qrv4e0sC_z0DqW-TLfNc,3218
-ipyvasp-1.1.5.dist-info/WHEEL,sha256=Kh9pAotZVRFj97E15yTA4iADqXdQfIVTHcNaZTjxeGM,110
-ipyvasp-1.1.5.dist-info/entry_points.txt,sha256=aU-gGjQG2Q8XfxDlNc_8__cwfp8WG2K5ZgFPInTm2jg,45
-ipyvasp-1.1.5.dist-info/top_level.txt,sha256=ftziWlMWu_1VpDP1sRTFrkfBnWxAi393HYDVu4wRhUk,8
-ipyvasp-1.1.5.dist-info/RECORD,,
+ipyvasp-1.1.7.dist-info/LICENSE,sha256=F3SO5RiAZOMfmMGf1KOuk2g_c4ObvuBJhd9iBLDgXoQ,1263
+ipyvasp-1.1.7.dist-info/METADATA,sha256=I9mV127lMaXAd2gv7AT3VfjHo7Wv13jaDD2x4d9hGGI,3218
+ipyvasp-1.1.7.dist-info/WHEEL,sha256=Kh9pAotZVRFj97E15yTA4iADqXdQfIVTHcNaZTjxeGM,110
+ipyvasp-1.1.7.dist-info/entry_points.txt,sha256=aU-gGjQG2Q8XfxDlNc_8__cwfp8WG2K5ZgFPInTm2jg,45
+ipyvasp-1.1.7.dist-info/top_level.txt,sha256=ftziWlMWu_1VpDP1sRTFrkfBnWxAi393HYDVu4wRhUk,8
+ipyvasp-1.1.7.dist-info/RECORD,,