ipyvasp 0.9.83__py2.py3-none-any.whl → 0.9.84__py2.py3-none-any.whl

ipyvasp/_version.py

@@ -1 +1 @@
-__version__ = "0.9.83"
+__version__ = "0.9.84"

ipyvasp/core/plot_toolkit.py

@@ -1009,7 +1009,10 @@ def iplot2html(fig, outfile=None, modebar=True):
 
 
 def iplot2widget(fig, fig_widget=None, template=None):
-    "Converts plotly's figure to FigureWidget by copying attributes and data. If fig_widget is provided, it will update it. Adds template if provided."
+    "Converts plotly's figure to FigureWidget by copying attributes and data. If fig_widget is provided, it will update it. Adds template if provided. If fig is FigureWidget, it is just returned"
+    if isinstance(fig, go.FigureWidget):
+        return fig
+    
     if not isinstance(fig, go.Figure):
         raise ValueError("fig must be instance of plotly.graph_objects.Figure")
 

ipyvasp/core/serializer.py

@@ -917,13 +917,13 @@ def dump(data, format: str = "pickle", outfile: str = None, indent: int = 1) ->
     if format == "pickle":
         if outfile == None:
             return pickle.dumps(dict_obj)
-        outfile = Path(outfile).stem + ".pickle"
+        outfile = Path(outfile).with_suffix(".pickle")
         with open(outfile, "wb") as f:
             pickle.dump(dict_obj, f)
     if format == "json":
         if outfile == None:
             return json.dumps(dict_obj, cls=EncodeFromNumpy, indent=indent)
-        outfile = Path(outfile).stem + ".json"
+        outfile = Path(outfile).with_suffix(".json")
         with open(outfile, "w") as f:
             json.dump(dict_obj, f, cls=EncodeFromNumpy, indent=indent)
     return None

ipyvasp/lattice.py

@@ -14,6 +14,7 @@ from contextlib import redirect_stdout
 from io import StringIO
 from itertools import permutations
 from contextlib import suppress
+from collections import namedtuple
 
 import numpy as np
 from pandas.io.clipboard import clipboard_get, clipboard_set
@@ -630,7 +631,7 @@ class POSCAR:
         return self._cell
     
     def get_plane(self, hkl, d=1/2,tol=1e-2):
-        """Returns Nx3 vertices of a plane bound inside cell. .
+        """Returns tuple `Plane(point, normal, vertices)` of a plane bound inside cell. .
         hkl should be list of three miller indices. d is fractional distance in range 0,1 in direction of hkl. 
         e.g. if there are 8 planes of atoms in a cubic cell, d = 0, 1/8,...7/8, 1 match position of those planes.
         """
@@ -651,13 +652,13 @@ class POSCAR:
         qts = self.cell.to_fractional(pts)
         qts = qts[(qts >= -tol).all(axis=1) & (qts <= 1 + tol).all(axis=1)]
         pts = self.cell.to_cartesian(qts)
-        return pts
+        return namedtuple("Plane","point normal vertices")(point, normal, pts)
     
     def splot_plane(self, hkl, d=1/2,tol=1e-2,ax=None, **kwargs):
         """Provide hkl and a 3D axes to plot plane. kwargs are passed to `mpl_toolkits.mplot3d.art3d.Poly3DCollection`
         Note: You may get wrong plane if your basis are not aligned to axes. So you can use `transpose` or `set_zdir` methods before plottling cell.
         """
-        P = self.get_plane(hkl,d=d,tol=tol)
+        P = self.get_plane(hkl,d=d,tol=tol).vertices
         if ax is None:
             ax = get_axes(axes_3d=True)
             ax.set( # it does not show otherwise
@@ -676,9 +677,9 @@ class POSCAR:
             fig = go.Figure()
 
         P = self.get_plane(hkl,d=d,tol=tol)
-        kwargs['delaunayaxis'] = ('xyz')[np.eye(3).dot(hkl).argmax()] # with alphahull=-1, delaunayaxis to be set properly
+        kwargs['delaunayaxis'] = ('xyz')[np.abs(np.eye(3).dot(P.normal)).argmax()] # with alphahull=-1, delaunayaxis to be set properly
         kwargs = {**dict(color='#8a8',opacity=0.7,alphahull=-1, showlegend=True,name=str(hkl)),**kwargs}
-        fig.add_trace(go.Mesh3d({k:v for v,k in zip(P.T, 'xyz')},**kwargs))
+        fig.add_trace(go.Mesh3d({k:v for v,k in zip(P.vertices.T, 'xyz')},**kwargs))
         return fig
 
     @_sub_doc(stk.get_bz, {"basis :.*loop :": "loop :"})

ipyvasp/utils.py

@@ -267,7 +267,7 @@ def prevent_overwrite(path) -> Path:
     if out_path.exists():
         # Check existing files
         i = 0
-        name = out_path.stem + "-{}" + out_path.suffix
+        name = (out_path.parent / out_path.stem) + "-{}" + out_path.suffix
         while Path(name.format(i)).is_file():
             i += 1
         out_path = Path(name.format(i))

ipyvasp/widgets.py

@@ -13,6 +13,7 @@ from time import time
 from pathlib import Path
 from collections.abc import Iterable
 from functools import partial
+from pprint import pformat
 
 # Widgets Imports
 from IPython.display import display
@@ -262,10 +263,10 @@ class Files:
             If you don't need to interpret the result of the function call, you can use the @self.interact decorator instead.
         """
         info = ipw.HTML().add_class("fprogess")
-        dd = Dropdown(description='File', options=self._files)
+        dd = Dropdown(description='File', options=['Select a File',*self._files]) # allows single file workable
 
         def interact_func(fname, **kws):
-            if fname:  # This would be None if no file is selected
+            if fname and str(fname) != 'Select a File':  # This would be None if no file is selected
                 info.value = _progress_svg
                 try:
                     start = time()
@@ -627,7 +628,7 @@ class BandsWidget(VBox):
         self._tsd = Dropdown(
             description="Style", options=["plotly_white", "plotly_dark"]
         )
-        self._click = Dropdown(description="Click", options=["None", "VBM", "CBM"])
+        self._click = Dropdown(description="Click", options=["None", "vbm", "cbm"])
         self._ktcicks = Text(description="kticks")
         self._brange = ipw.IntRangeSlider(description="bands",min=1, max=1) # number, not index
         self._ppicks = PropsPicker(
@@ -680,9 +681,9 @@ class BandsWidget(VBox):
             )
             self._brange.max = self.bands.source.summary.NBANDS
             if self.bands.source.summary.LSORBIT:
-                self._click.options = ["None", "VBM", "CBM", "so_max", "so_min"]
+                self._click.options = ["None", "vbm", "cbm", "so_max", "so_min"]
             else:
-                self._click.options = ["None", "VBM", "CBM"]
+                self._click.options = ["None", "vbm", "cbm"]
 
             if (file := path.parent / "result.json").is_file():
                 self._result = serializer.load(str(file.absolute()))  # Old data loaded
@@ -692,7 +693,7 @@ class BandsWidget(VBox):
                 {
                     "v": round(pdata.volume, 4),
                     **{k: round(v, 4) for k, v in zip("abc", pdata.norms)},
-                    **{k: round(v, 4) for k, v in zip("αβγ", pdata.angles)},
+                    **{k: round(v, 4) for k, v in zip(["alpha","beta","gamma"], pdata.angles)},
                 }
             )
             self._click_save_data(None)  # Load into view
@@ -771,13 +772,10 @@ class BandsWidget(VBox):
         def _show_and_save(data_dict):
             self._interact.output_widget.clear_output(wait=True)  # Why need again?
             with self._interact.output_widget:
-                print(
-                    ", ".join(
-                        f"{key} = {value}"
+                print(pformat({key: value
                         for key, value in data_dict.items()
                         if key not in ("so_max", "so_min")
-                    )
-                )
+                    }))
 
             serializer.dump(
                 data_dict,
@@ -785,11 +783,9 @@ class BandsWidget(VBox):
                 outfile=self.path.parent / "result.json",
             )
 
-        if (
-            change is None
-        ):  # called from other functions but not from store_clicked_data
+        if change is None:  # called from other functions but not from store_clicked_data
             return _show_and_save(self._result)
-        # Should be after checking chnage
+        # Should be after checking change
         if self._click.value and self._click.value == "None":
             return  # No need to act on None
 
@@ -806,11 +802,11 @@ class BandsWidget(VBox):
                         x, 6
                     )  # Save x to test direct/indirect
 
-            if data_dict.get("VBM", None) and data_dict.get("CBM", None):
-                data_dict["E_gap"] = np.round(data_dict["CBM"] - data_dict["VBM"], 6)
+            if data_dict.get("vbm", None) and data_dict.get("cbm", None):
+                data_dict["gap"] = np.round(data_dict["cbm"] - data_dict["vbm"], 6)
 
             if data_dict.get("so_max", None) and data_dict.get("so_min", None):
-                data_dict["Δ_SO"] = np.round(
+                data_dict["soc"] = np.round(
                     data_dict["so_max"] - data_dict["so_min"], 6
                 )
 

{ipyvasp-0.9.83.dist-info → ipyvasp-0.9.84.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: ipyvasp
-Version: 0.9.83
+Version: 0.9.84
 Summary: A processing tool for VASP DFT input/output processing in Jupyter Notebook.
 Home-page: https://github.com/massgh/ipyvasp
 Author: Abdul Saboor

{ipyvasp-0.9.83.dist-info → ipyvasp-0.9.84.dist-info}/RECORD

@@ -2,24 +2,24 @@ ipyvasp/__init__.py,sha256=rlorju9arMtHw1QRYPljday-PyZWJdSCxg4lw3g6t0Q,1409
 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=a8vf00AWThPvtWbMsZe2cs2snxbOV44qzhOo9OFielY,24
+ipyvasp/_version.py,sha256=3xnjEM8AMDNSU-FRZtXZ39MIuWcHwZXBmMyzZckPxEs,24
 ipyvasp/bsdos.py,sha256=JvYvHLqMp3eVaJ0amD-9kxp7FehQIFq3WFUxsO5dj0Q,31794
 ipyvasp/cli.py,sha256=aWFEVhNmnW8eSOp5uh95JaDwLQ9K9nlCQcbnOSuhWgw,6844
 ipyvasp/evals_dataframe.py,sha256=-sqxK7LPV6sYDO_XXmZ80FznOaXTkVdbqJKKvTUtMak,20637
-ipyvasp/lattice.py,sha256=2hGSd1U4LaQOGBN79ALW9xaUpqBviHEtc8v0eg5JrE4,33532
+ipyvasp/lattice.py,sha256=VfyhmbpRHA3nePWUmaoMmCiAehby_VvDuDcp34OK3rA,33685
 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
-ipyvasp/utils.py,sha256=rVyD5SkO_Y7ok5W-fJeQys9X8pLLbDK7VOgbAbcE4WU,14227
-ipyvasp/widgets.py,sha256=izqe1dffMWJrfojKM5RuqABCmjhNQAIjM3aoJ9tga0w,46605
+ipyvasp/utils.py,sha256=nw_oglztXfl0CZmo63PBstI4didTkuXhThYqhMP8DVI,14247
+ipyvasp/widgets.py,sha256=X4gPkTy--aFZpXGCQJVg4HByt5-mpVB6gNiFmTTIyRg,46628
 ipyvasp/core/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 ipyvasp/core/parser.py,sha256=TmRoIhyIGJ4nr32tb1MAAy5clUZh0CQh-2hP8mnTaVc,38221
-ipyvasp/core/plot_toolkit.py,sha256=3RoPsND5gPssBSfS5H4TjoZ2Qz7B97vpxeKadc2cRRs,36046
-ipyvasp/core/serializer.py,sha256=-PvCDXZqaCTnwBY5CS_B7_cmnbKy3g6cfEOr_Nrbde8,38415
+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-0.9.83.dist-info/LICENSE,sha256=F3SO5RiAZOMfmMGf1KOuk2g_c4ObvuBJhd9iBLDgXoQ,1263
-ipyvasp-0.9.83.dist-info/METADATA,sha256=KQ4mFvr0XH52M9cLR1LVC4LNd0LYVf8nVZJBMNSra0s,2421
-ipyvasp-0.9.83.dist-info/WHEEL,sha256=iYlv5fX357PQyRT2o6tw1bN-YcKFFHKqB_LwHO5wP-g,110
-ipyvasp-0.9.83.dist-info/entry_points.txt,sha256=C7m0Sjmr14wFjflCkWXLzr5N6-cQj8uJC9n82mUtzt8,44
-ipyvasp-0.9.83.dist-info/top_level.txt,sha256=ftziWlMWu_1VpDP1sRTFrkfBnWxAi393HYDVu4wRhUk,8
-ipyvasp-0.9.83.dist-info/RECORD,,
+ipyvasp-0.9.84.dist-info/LICENSE,sha256=F3SO5RiAZOMfmMGf1KOuk2g_c4ObvuBJhd9iBLDgXoQ,1263
+ipyvasp-0.9.84.dist-info/METADATA,sha256=hX-hNmmx-Yh8dpfR3ZGAigi5cKt7yLQhI6vIWDiPqnI,2421
+ipyvasp-0.9.84.dist-info/WHEEL,sha256=iYlv5fX357PQyRT2o6tw1bN-YcKFFHKqB_LwHO5wP-g,110
+ipyvasp-0.9.84.dist-info/entry_points.txt,sha256=C7m0Sjmr14wFjflCkWXLzr5N6-cQj8uJC9n82mUtzt8,44
+ipyvasp-0.9.84.dist-info/top_level.txt,sha256=ftziWlMWu_1VpDP1sRTFrkfBnWxAi393HYDVu4wRhUk,8
+ipyvasp-0.9.84.dist-info/RECORD,,