ipyvasp 0.8.5__py2.py3-none-any.whl → 0.8.6__py2.py3-none-any.whl

ipyvasp/_version.py

@@ -1 +1 @@
-__version__ = "0.8.5"
+__version__ = "0.8.6"

ipyvasp/lattice.py

@@ -136,9 +136,7 @@ def ngl_viewer(
 
     # Only show equivalent sites if plotting cell, only shift origin otherwise
     poscar = POSCAR(  # don't change instance itself, make new one
-        data=plat._fix_sites(
-            poscar.data, eqv_sites=True if plot_cell else False, origin=origin
-        )
+        data=plat._fix_sites(poscar.data, eqv_sites=True if plot_cell else False, origin=origin)
     )
 
     _types = list(poscar.data.types.keys())
@@ -205,7 +203,8 @@ def weas_viewer(poscar,
     colors=None,
     bond_length=None,
     model_style = 1,
-    plot_cell=True
+    plot_cell=True,
+    origin = (0,0,0)
     ):
     """
     colors : list or str
@@ -221,15 +220,21 @@ def weas_viewer(poscar,
         Length of bond in Angstrom. Auto calculated if not provides. Can be a dict like {'Fe-O':3.2,...} to specify bond length between specific types.
     
     Returns a WeasWidget instance. You can use `.export_image`, `save_image` and other operations on it.
+    Read what you can do more with `WeasWidget` [here](https://weas-widget.readthedocs.io/en/latest/index.html).
     """
     
     from weas_widget import WeasWidget
 
     if len(poscar.data.positions) < 1:
         raise ValueError("Need at least 1 atom!")
+    
+    # Only show equivalent sites if plotting cell, only shift origin otherwise
+    poscar = POSCAR(  # don't change instance itself, make new one
+        data=plat._fix_sites(poscar.data, eqv_sites=True if plot_cell else False, origin=origin)
+    )
 
     w = WeasWidget(from_ase=poscar.to_ase())
-    w.avr.show_bonded_atoms = True
+    w.avr.show_bonded_atoms = False if plot_cell else True # plot_cell fix atoms itself
     w.avr.model_style = model_style
     w.avr.show_cell = plot_cell  
               

{ipyvasp-0.8.5.dist-info → ipyvasp-0.8.6.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: ipyvasp
-Version: 0.8.5
+Version: 0.8.6
 Summary: A processing tool for VASP DFT input/output processing in Jupyter Notebook.
 Home-page: https://github.com/massgh/ipyvasp
 Author: Abdul Saboor

{ipyvasp-0.8.5.dist-info → ipyvasp-0.8.6.dist-info}/RECORD

@@ -2,11 +2,11 @@ ipyvasp/__init__.py,sha256=7o41i5eYlNKg1Hsv0DLNFZ81GilxB02IXAJN-QiJQi0,1420
 ipyvasp/__main__.py,sha256=eJV1TZSiT8mC_VqAeksNnBI2I8mKMiPkEIlwikbtOjI,216
 ipyvasp/_enplots.py,sha256=D38paN8zqZgluNAwmCwcocd7-_h_T0HTGolI1eBkDes,37484
 ipyvasp/_lattice.py,sha256=-0Zo12xSPgwWy1TEPtrsX6iEBah6VhpH4GuZ7f98K8g,103373
-ipyvasp/_version.py,sha256=80NvSNse6emwcC7J2uzxIjsOMz3EsAiMsuAyJRp8sE0,23
+ipyvasp/_version.py,sha256=7wELFVirq7De70ypmqa09QF6v-b6qREPH4ww4_OHDrg,23
 ipyvasp/bsdos.py,sha256=ZtQji-W11UdFFicAoWZjlqVhI5tqYu_jpKyPPWKkeeo,30634
 ipyvasp/cli.py,sha256=aWFEVhNmnW8eSOp5uh95JaDwLQ9K9nlCQcbnOSuhWgw,6844
 ipyvasp/evals_dataframe.py,sha256=-sqxK7LPV6sYDO_XXmZ80FznOaXTkVdbqJKKvTUtMak,20637
-ipyvasp/lattice.py,sha256=ElvILd6TbIGvbH3jj5537EhHl6T5gx6rYhejNMGzyNs,28489
+ipyvasp/lattice.py,sha256=QaLBQ3Qo-1TkX5iIfYEBW2vjBR1EjkKrYY5Mn8BVCpE,28914
 ipyvasp/misc.py,sha256=SZJ_ePUR2-HEKYTEpDHVRVE7zpIQVTCjiuw0BCC9UTU,2349
 ipyvasp/potential.py,sha256=tzA73c5lkp6ahLSJchMrU043-QWaOV0nIOUA7VMmfKQ,11408
 ipyvasp/surface.py,sha256=MjE5oB0wW6Pca_C-xu8rN6OMH7lUEeNPNyM7Kz_Im-8,23766
@@ -17,9 +17,9 @@ ipyvasp/core/parser.py,sha256=C3CaZsJbPME_ttYlYy4DXeOdL7dnkXs-cHRwFZL6bio,38058
 ipyvasp/core/plot_toolkit.py,sha256=cktbPZTJ4K0_6-vKYqtQ1xIIPZg-gHJY5793M9XoYQ0,35754
 ipyvasp/core/serializer.py,sha256=OsnYhlwt8O6UeJQMKmjp1-hwRjhxiqobV6bybfDECUY,35777
 ipyvasp/core/spatial_toolkit.py,sha256=8DBYTiBFWJ7OBKuvOPw7UoEVCyNjJhSW0OcudjYZvAw,14748
-ipyvasp-0.8.5.dist-info/LICENSE,sha256=F3SO5RiAZOMfmMGf1KOuk2g_c4ObvuBJhd9iBLDgXoQ,1263
-ipyvasp-0.8.5.dist-info/METADATA,sha256=zDQVItXjnjkNp9_9hmGBltvvx1m85_5NHlGKjmzvNms,2436
-ipyvasp-0.8.5.dist-info/WHEEL,sha256=iYlv5fX357PQyRT2o6tw1bN-YcKFFHKqB_LwHO5wP-g,110
-ipyvasp-0.8.5.dist-info/entry_points.txt,sha256=C7m0Sjmr14wFjflCkWXLzr5N6-cQj8uJC9n82mUtzt8,44
-ipyvasp-0.8.5.dist-info/top_level.txt,sha256=ftziWlMWu_1VpDP1sRTFrkfBnWxAi393HYDVu4wRhUk,8
-ipyvasp-0.8.5.dist-info/RECORD,,
+ipyvasp-0.8.6.dist-info/LICENSE,sha256=F3SO5RiAZOMfmMGf1KOuk2g_c4ObvuBJhd9iBLDgXoQ,1263
+ipyvasp-0.8.6.dist-info/METADATA,sha256=YWCB-4vDEen-pd4fYsn2j-emR3YU-5Fb7bbWijN0gm8,2436
+ipyvasp-0.8.6.dist-info/WHEEL,sha256=iYlv5fX357PQyRT2o6tw1bN-YcKFFHKqB_LwHO5wP-g,110
+ipyvasp-0.8.6.dist-info/entry_points.txt,sha256=C7m0Sjmr14wFjflCkWXLzr5N6-cQj8uJC9n82mUtzt8,44
+ipyvasp-0.8.6.dist-info/top_level.txt,sha256=ftziWlMWu_1VpDP1sRTFrkfBnWxAi393HYDVu4wRhUk,8
+ipyvasp-0.8.6.dist-info/RECORD,,