ipyvasp 0.9.90__py2.py3-none-any.whl → 0.9.91__py2.py3-none-any.whl

ipyvasp/_version.py

@@ -1 +1 @@
-__version__ = "0.9.90"
+__version__ = "0.9.91"

ipyvasp/widgets.py

@@ -100,6 +100,7 @@ def fix_signature(cls):
     cls.__signature__ = inspect.signature(cls.__init__)
     return cls
 
+@fix_signature
 class Files:
     """Creates a Batch of files in a directory recursively based on glob pattern or given list of files.
     This is a boilerplate abstraction to do analysis in multiple calculations simultaneously.
@@ -675,8 +676,9 @@ class BandsWidget(VBox):
             description="Style", options=["plotly_white", "plotly_dark"]
         )
         self._click = Dropdown(description="Click", options=["None", "vbm", "cbm"])
-        self._ktcicks = Text(description="kticks")
+        self._ktcicks = Text(description="kticks", tooltip="0 index maps to minimum value of kpoints slider.")
         self._brange = ipw.IntRangeSlider(description="bands",min=1, max=1) # number, not index
+        self._krange = ipw.IntRangeSlider(description="kpoints",min=0, max=1,value=[0,1], tooltip="Includes non-zero weight kpoints") 
         self._ppicks = PropsPicker(
             on_button_click=self._update_graph, on_selection_changed=self._warn_update
         )
@@ -690,6 +692,7 @@ class BandsWidget(VBox):
             free_widgets=[
                 self._tsd,
                 self._brange,
+                self._krange,
                 self._ktcicks,
                 ipw.HTML("<hr/>"),
                 self._ppicks,
@@ -702,6 +705,7 @@ class BandsWidget(VBox):
         self._tsd.observe(self._change_theme, "value")
         self._click.observe(self._click_save_data, "value")
         self._ktcicks.observe(self._warn_update, "value")
+        self._krange.observe(self._set_krange, "value")
         self._brange.observe(self._warn_update, "value")
 
     @property
@@ -722,9 +726,17 @@ class BandsWidget(VBox):
                 vp.Vasprun(path) if path.parts[-1].endswith('xml') else vp.Vaspout(path)
             ).bands
             self._ppicks.update(self.bands.source.summary)
-            self._ktcicks.value = ", ".join(
+
+            self._krange.max = self.bands.source.summary.NKPTS - 1
+            self._krange.tooltip = f"Includes {self.bands.source.get_skipk()} non-zero weight kpoints"
+            self.bands.source.set_skipk(0) # full range to view for slider flexibility after fix above
+
+            self._kwargs['kpairs'] = [self._krange.value,]
+            if (ticks := ", ".join(
                 f"{k}:{v}" for k, v in self.bands.get_kticks()
-            )
+            )): # Do not overwrite if empty
+                self._ktcicks.value = ticks
+            
             self._brange.max = self.bands.source.summary.NBANDS
             if self.bands.source.summary.LSORBIT:
                 self._click.options = ["None", "vbm", "cbm", "so_max", "so_min"]
@@ -781,7 +793,7 @@ class BandsWidget(VBox):
                 for vs in self._ktcicks.value.split(",")
             ]
             kticks = [(int(vs[0]), vs[1]) for vs in hsk if len(vs) == 2] or None
-            self._kwargs = {"kticks": kticks, # below numbers instead of index and full shown range
+            self._kwargs = {**self._kwargs, "kticks": kticks, # below numbers instead of index and full shown range
                 "bands": range(self._brange.value[0] - 1, self._brange.value[1]) if self._brange.value else None}
 
             if self._ppicks.projections:
@@ -814,6 +826,10 @@ class BandsWidget(VBox):
     def _change_theme(self, change):
         self._fig.layout.template = self._tsd.value
 
+    def _set_krange(self, change):
+        self._kwargs["kpairs"] = [self._krange.value,]
+        self._warn_update(None)  # Update warning
+
     def _click_save_data(self, change=None):
         def _show_and_save(data_dict):
             self._interact.output_widget.clear_output(wait=True)  # Why need again?

{ipyvasp-0.9.90.dist-info → ipyvasp-0.9.91.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: ipyvasp
-Version: 0.9.90
+Version: 0.9.91
 Summary: A processing tool for VASP DFT input/output processing in Jupyter Notebook.
 Home-page: https://github.com/massgh/ipyvasp
 Author: Abdul Saboor
@@ -20,7 +20,7 @@ Requires-Dist: scipy ==1.9.1
 Requires-Dist: ipywidgets >=8.0.4
 Requires-Dist: pillow >=9.3.0
 Requires-Dist: pandas ==1.4.4
-Requires-Dist: plotly ==5.14.1
+Requires-Dist: plotly ==6.0.1
 Requires-Dist: requests ==2.28.1
 Requires-Dist: typer ==0.9.0
 Provides-Extra: extra

{ipyvasp-0.9.90.dist-info → ipyvasp-0.9.91.dist-info}/RECORD

@@ -2,7 +2,7 @@ ipyvasp/__init__.py,sha256=5kXMrPVov-R2ljnMgmUSkvIGUx1jf-tSyq64DVh-eXM,1422
 ipyvasp/__main__.py,sha256=eJV1TZSiT8mC_VqAeksNnBI2I8mKMiPkEIlwikbtOjI,216
 ipyvasp/_enplots.py,sha256=D38paN8zqZgluNAwmCwcocd7-_h_T0HTGolI1eBkDes,37484
 ipyvasp/_lattice.py,sha256=kOseNCIWt-VCnkhFQZEcsXhyNYobjfqNfAl3seXHiVU,105584
-ipyvasp/_version.py,sha256=-vxeP0sT-Zg0mRA7M5aH5lK8OpRm7KaoSVz_pS7RxtA,24
+ipyvasp/_version.py,sha256=UDaEZasuen4In5EhCaJLf6DzeM_GV9fv3tICx6s5Yuk,24
 ipyvasp/bsdos.py,sha256=m7hVs4xfDZeRO1wBniOUHCP1MiPI1X09gvuDfKGUBt8,32143
 ipyvasp/cli.py,sha256=aWFEVhNmnW8eSOp5uh95JaDwLQ9K9nlCQcbnOSuhWgw,6844
 ipyvasp/evals_dataframe.py,sha256=KWbkvQJSyXeTSG6LJGcZKs0s5-tor5uPee2P8FJd7vs,20759
@@ -11,15 +11,15 @@ ipyvasp/misc.py,sha256=ItSsG_aWiQZNRXM2F23atmNVdedyXFYtoShflYRvzOU,2645
 ipyvasp/potential.py,sha256=tzA73c5lkp6ahLSJchMrU043-QWaOV0nIOUA7VMmfKQ,11408
 ipyvasp/surface.py,sha256=MjE5oB0wW6Pca_C-xu8rN6OMH7lUEeNPNyM7Kz_Im-8,23766
 ipyvasp/utils.py,sha256=joImNDyjpe4T3lrw738X3I3qA1-RysyYotJwlN9_z0w,17510
-ipyvasp/widgets.py,sha256=6YnEqa92N9GRpzMmVa5L8lb-Ai30ErEAIuGr_1y0vzA,49202
+ipyvasp/widgets.py,sha256=RUp9K6GOA7lOCJYJkpuUmje5e9bL5Z-nNG_XpqxsAq0,50083
 ipyvasp/core/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 ipyvasp/core/parser.py,sha256=0EySeY5tIqJr-aBK_tJn4GfybV_-3OTBchXBj_cv7-k,39811
 ipyvasp/core/plot_toolkit.py,sha256=V-IQo7MrOhmNCGpWHIMtV04TmmubgFvGgH_yd4YmoX4,36158
 ipyvasp/core/serializer.py,sha256=v0ma4htirybtQo_wFhIEjkRoZMQk9ETDz85iloaq3YY,38427
 ipyvasp/core/spatial_toolkit.py,sha256=dXowREhiFzBvvr5f_bApzFhf8IzjH2E2Ix90oCBUetY,14885
-ipyvasp-0.9.90.dist-info/LICENSE,sha256=F3SO5RiAZOMfmMGf1KOuk2g_c4ObvuBJhd9iBLDgXoQ,1263
-ipyvasp-0.9.90.dist-info/METADATA,sha256=GUOab5OA1BJtmiwE0Pe2XcLpAzLABhh8i3KrOXvhgCc,2421
-ipyvasp-0.9.90.dist-info/WHEEL,sha256=iYlv5fX357PQyRT2o6tw1bN-YcKFFHKqB_LwHO5wP-g,110
-ipyvasp-0.9.90.dist-info/entry_points.txt,sha256=C7m0Sjmr14wFjflCkWXLzr5N6-cQj8uJC9n82mUtzt8,44
-ipyvasp-0.9.90.dist-info/top_level.txt,sha256=ftziWlMWu_1VpDP1sRTFrkfBnWxAi393HYDVu4wRhUk,8
-ipyvasp-0.9.90.dist-info/RECORD,,
+ipyvasp-0.9.91.dist-info/LICENSE,sha256=F3SO5RiAZOMfmMGf1KOuk2g_c4ObvuBJhd9iBLDgXoQ,1263
+ipyvasp-0.9.91.dist-info/METADATA,sha256=fHckxNKxE3zz13QQtPgxbfxJ8v2jZ7T30ZRMkhJP4OU,2420
+ipyvasp-0.9.91.dist-info/WHEEL,sha256=iYlv5fX357PQyRT2o6tw1bN-YcKFFHKqB_LwHO5wP-g,110
+ipyvasp-0.9.91.dist-info/entry_points.txt,sha256=C7m0Sjmr14wFjflCkWXLzr5N6-cQj8uJC9n82mUtzt8,44
+ipyvasp-0.9.91.dist-info/top_level.txt,sha256=ftziWlMWu_1VpDP1sRTFrkfBnWxAi393HYDVu4wRhUk,8
+ipyvasp-0.9.91.dist-info/RECORD,,