ipyvasp 0.7.7__tar.gz → 0.7.9__tar.gz

{ipyvasp-0.7.7 → ipyvasp-0.7.9}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: ipyvasp
-Version: 0.7.7
+Version: 0.7.9
 Summary: A processing tool for VASP DFT input/output processing in Jupyter Notebook.
 Home-page: https://github.com/massgh/ipyvasp
 Author: Abdul Saboor
@@ -13,8 +13,21 @@ Classifier: Programming Language :: Python :: 3
 Classifier: Operating System :: OS Independent
 Requires-Python: >=3.8
 Description-Content-Type: text/markdown
-Provides-Extra: extra
 License-File: LICENSE
+Requires-Dist: matplotlib==3.7.0
+Requires-Dist: numpy==1.23.2
+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: requests==2.28.1
+Requires-Dist: typer==0.9.0
+Provides-Extra: extra
+Requires-Dist: jupyterlab>=3.5.2; extra == "extra"
+Requires-Dist: ipython>=8.7; extra == "extra"
+Requires-Dist: ase>=3.22.1; extra == "extra"
+Requires-Dist: nglview>=3.0.4; extra == "extra"
 
 
 # ipyvasp

{ipyvasp-0.7.7 → ipyvasp-0.7.9}/ipyvasp/__init__.py

@@ -11,8 +11,11 @@ __all__ = [  # For documentation purpose
     "plt2html",
     "iplot2html",
     "iplot2widget",
+    "image2plt",
+    "iplot2plt",
     "webshow",
     "list_files",
+    "load_results",
     "parse_text",
     "summarize",
     "OUTCAR",
@@ -27,7 +30,7 @@ from .bsdos import *
 from .potential import *
 from .evals_dataframe import *
 from .utils import *
-from .widgets import summarize, BandsWidget, KpathWidget, FilesWidget
+from .widgets import BandsWidget, KpathWidget, FilesWidget, summarize, load_results
 from .core import plot_toolkit, spatial_toolkit
 from .core.spatial_toolkit import to_basis, to_R3, get_TM, get_bz, rotation
 from .core.plot_toolkit import (
@@ -37,6 +40,7 @@ from .core.plot_toolkit import (
     plt2html,
     iplot2html,
     iplot2widget,
+    image2plt,
     webshow,
 )
 

{ipyvasp-0.7.7 → ipyvasp-0.7.9}/ipyvasp/_enplots.py

@@ -51,17 +51,16 @@ def _validate_data(K, E, elim, kticks, interp):
     if np.shape(E)[0] != len(K):
         raise ValueError("Length of first dimension of E must be equal to length of K.")
 
-    if kticks is None:
+    if isinstance(kticks, zip):
+        kticks = list(kticks)  # otherwise it will be empty after first use
+    elif kticks is None:
         kticks = []
 
-    if not isinstance(kticks, (list, tuple, zip)):
+    if not isinstance(kticks, (list, tuple)):
         raise ValueError(
             "kticks must be a list, tuple or zip consisting of (index, label) pairs. index must be an int or tuple of (i, i+1) to join broken path."
         )
 
-    if isinstance(kticks, zip):
-        kticks = list(kticks)  # otherwise it will be empty after first use
-
     for k, v in kticks:
         if not isinstance(k, (np.integer, int)):
             raise ValueError("First item of pairs in kticks must be int")
@@ -159,7 +158,6 @@ def splot_bands(K, E, ax=None, elim=None, kticks=None, interp=None, **kwargs):
 
     lines = ax.plot(K, E, **kwargs)
     _ = [line.set_label(None) for line in lines[1:]]
-
     adjust_axes(
         ax=ax,
         ylabel="Energy (eV)",
@@ -723,7 +721,7 @@ def splot_dos_lines(
     xlabel, ylabel = "Energy (eV)", "DOS"
     if vertical:
         xlabel, ylabel = ylabel, xlabel
-    adjust_axes(ax, xlabel=xlabel, ylabel=ylabel, zeroline=False, **kws)
+    adjust_axes(ax, xlabel=xlabel, ylabel=ylabel, **kws)
     return ax
 
 

{ipyvasp-0.7.7 → ipyvasp-0.7.9}/ipyvasp/_lattice.py

@@ -2502,11 +2502,6 @@ def transpose_poscar(poscar_data, axes=[1, 0, 2]):
 
 def add_atoms(poscar_data, name, positions):
     "Add atoms with a `name` to a POSCAR at given `positions` in fractional coordinates."
-    if name in poscar_data.types.keys():
-        raise Exception(
-            f"{name!r} already exists in POSCAR. Cannot add duplicate atoms."
-        )
-
     positions = np.array(positions)
     if (not np.ndim(positions) == 2) or (not positions.shape[1] == 3):
         raise ValueError("`positions` must be a 2D array of shape (n,3)")
@@ -2544,9 +2539,6 @@ def _validate_func(func, nargs, return_type):
 
 def replace_atoms(poscar_data, func, name):
     """Replace atoms satisfying a `func(i,x,y,z) -> bool` with a new `name`"""
-    if name in poscar_data.types.keys():
-        return poscar_data  # no change
-
     _validate_func(func, 4, bool)
     data = poscar_data.to_dict()  # Copy data to avoid modifying original
     mask = _masked_data(poscar_data, func)

ipyvasp-0.7.9/ipyvasp/_version.py

@@ -0,0 +1 @@
+__version__ = "0.7.9"

{ipyvasp-0.7.7 → ipyvasp-0.7.9}/ipyvasp/bsdos.py

@@ -236,7 +236,8 @@ class Bands(_BandsDosBase):
 
     Parameters
     ----------
-    source : instance of `ipyvasp.DataSource` such as `ipyvasp.Vasprun` or `ipyvasp.Vaspout`. You can define your own class to parse data with same attributes and methods by subclassing `ipyvasp.DataSource`.
+    source : instance of `ipyvasp.DataSource` such as `ipyvasp.Vasprun` or `ipyvasp.Vaspout`. 
+    You can define your own class to parse data with same attributes and methods by subclassing `ipyvasp.DataSource`.
     """
 
     def __init__(self, source):
@@ -396,12 +397,8 @@ class Bands(_BandsDosBase):
         )  # picks available spins if uspins is None
 
         if not spins:
-            spins = data.spins  # because they will be loaded anyway
-            if len(spins) == 1 and labels:  # in case projections not given, check label
-                spins = [
-                    spins[0] for _ in labels
-                ]  # only one spin channel is available, so use it for all projections
-
+            spins = [data.spins[0] for _ in labels]
+            
         output = {
             "kpath": kpts.kpath,
             "kpoints": kpts.kpoints,
@@ -495,6 +492,8 @@ class Bands(_BandsDosBase):
             kwargs["kticks"] = (
                 kwargs.get("kticks", None) or self.get_kticks()
             )  # User can provide kticks, but if not, use default
+        if isinstance(kwargs["kticks"], zip):
+            kwargs["kticks"] = list(kwargs["kticks"]) # otherwise it will consumed below
 
         # Need to fetch data for gap and plot later
         self._breaks = [
@@ -597,7 +596,8 @@ class DOS(_BandsDosBase):
 
     Parameters
     ----------
-    source : instance of `ipyvasp.DataSource` such as `ipyvasp.Vasprun` or `ipyvasp.Vaspout`. You can define your own class to parse data with same attributes and methods by subclassing `ipyvasp.DataSource`.
+    source : instance of `ipyvasp.DataSource` such as `ipyvasp.Vasprun` or `ipyvasp.Vaspout`. 
+    You can define your own class to parse data with same attributes and methods by subclassing `ipyvasp.DataSource`.
     """
 
     def __init__(self, source):
@@ -621,12 +621,8 @@ class DOS(_BandsDosBase):
         )
 
         if not spins:
-            spins = dos.spins  # because they will be loaded anyway
-            if len(spins) == 1 and labels:  # in case projections not given, check label
-                spins = [
-                    spins[0] for _ in labels
-                ]  # only one spin channel is available, so use it for all projections
-
+            spins = [dos.spins[0] for _ in labels]
+            
         out = dos.to_dict()
         out["labels"] = labels
 

{ipyvasp-0.7.7 → ipyvasp-0.7.9}/ipyvasp/cli.py

@@ -5,7 +5,7 @@ from pathlib import Path
 import typer
 from typing_extensions import Annotated
 
-from .core.parser import minify_vasprun
+
 from .lattice import POSCAR, get_kpath
 from .utils import _sig_kwargs
 
@@ -61,6 +61,8 @@ def _get_kpath(kpoints: str, n: int = 5, poscar: str = "POSCAR", **kwargs):
 @vasprun_app.command("minify")
 def minify(files: List[Path]):
     "Remove projected data from vasprun.xml file to reduce file size."
+    from .core.parser import minify_vasprun
+
     for file in files:
         minify_vasprun(file)
 
@@ -109,12 +111,15 @@ def _get_E0(files: List[Path]):
 @app.command("set-dir")
 def _set_dir(
     paths: List[Path], command: Annotated[str, typer.Option("-c", "--command")] = "",
-    ignore_error: Annotated[bool, typer.Option("-i", "--ignore-error")] = False
+    ignore_error: Annotated[bool, typer.Option("-i", "--ignore-error")] = False,
+    time_interval: Annotated[int, typer.Option("-t",'--time-interval')] = 0
 ):
     """Set multiple directories like a for loop to execute a shell command within each of them.
     It will raise an error if the command fails in any of the directories. 
     To ignore the error and keep running in other directiories in sequence, use -i/--ignore-error. 
     It will raise the shell errors but python will go through all the directories.
+
+    To keep repeating a command after some time interval, use -t/--time-interval (seconds). Only works for a command
     
     Examples:
     
@@ -124,6 +129,7 @@ def _set_dir(
     """
     from platform import system
     from subprocess import Popen
+    from time import sleep
     from .utils import set_dir, color
 
     os = system()  # operating system
@@ -137,20 +143,30 @@ def _set_dir(
     
     abs_paths = [f.absolute() for f in dirs] # absolute path is must but after filtering
     
-    for path, d in zip(abs_paths,dirs):
-        with set_dir(path):
-            print(color.gb(f"📁  {str(d)!r}"))
-            
-            if command:
-                if os == "Windows":
-                    try:
-                        p = Popen("pwsh.exe -NoProfile -c " + command, shell=False)
-                    except:
-                        p = Popen("powershell.exe -NoProfile -c " + command, shell=False)
-
-                else:
-                    p = Popen(command, shell=True)  # Linux, MacOS, shell to get args
-
-                p.wait()
-                if not ignore_error and p.returncode != 0:
-                    raise RuntimeError(f"Command {command} failed in {path}. Exiting...")
+    def run(abs_paths, dirs, command, ignore_error):
+        for path, d in zip(abs_paths,dirs):
+            with set_dir(path):
+                print(color.gb(f"📁  {str(d)!r}"))
+
+                if command:
+                    if os == "Windows":
+                        try:
+                            p = Popen("pwsh.exe -NoProfile -c " + command, shell=False)
+                        except:
+                            p = Popen("powershell.exe -NoProfile -c " + command, shell=False)
+
+                    else:
+                        p = Popen(command, shell=True)  # Linux, MacOS, shell to get args
+
+                    p.wait()
+                    if not ignore_error and p.returncode != 0:
+                        raise RuntimeError(f"Command {command} failed in {path}. Exiting...\n" +
+                        "Use -i or --ignore-error switch to suppress error and continue in other directories silently."
+                        )
+    
+    if time_interval > 0 and command: # repeat only if command given
+        while True: # keep going until interrupted
+            run(abs_paths, dirs, command, ignore_error)
+            sleep(time_interval)
+    else:
+        run(abs_paths, dirs, command, ignore_error)

{ipyvasp-0.7.7 → ipyvasp-0.7.9}/ipyvasp/core/parser.py

@@ -192,8 +192,8 @@ class Vasprun(DataSource):
                 ).iter("v")
             ]
         )
-        info_dict["NBANDS"] = int(
-            ET.fromstring(next(self.read("<i.*NBANDS", "</i>"))).text
+        info_dict["NBANDS"] = int( # Bad initializations, read last one
+            ET.fromstring(list(self.read("<i.*NBANDS", "</i>"))[-1]).text 
         )
         info_dict["NELECTS"] = int(
             float(ET.fromstring(next(self.read("<i.*NELECT", "</i>"))).text)
@@ -504,6 +504,11 @@ class Vasprun(DataSource):
                 0
             ]  # bring closer points first by sorting and take closest ones
 
+        if ezero is not None:
+            if not isinstance(ezero, (int, np.integer, float)):
+                raise TypeError("ezero should be a float or integer")
+            zero = ezero
+        
         if bands:
             if not isinstance(bands, (list, tuple, range)):
                 raise TypeError(
@@ -512,7 +517,7 @@ class Vasprun(DataSource):
             for b in bands:
                 if (not isinstance(b, (int, np.integer))) and (b < 0):
                     raise TypeError(
-                        "bands should be a tuple/list/range of of positive integers"
+                        "bands should be a tuple/list/range of positive integers"
                     )
             _bands = list(bands)
             evals = evals[:, :, _bands]
@@ -522,11 +527,6 @@ class Vasprun(DataSource):
             if (not isinstance(elim, (list, tuple))) and (len(elim) != 2):
                 raise TypeError("elim should be a tuple of length 2")
 
-            if ezero is not None:
-                if not isinstance(ezero, (int, np.integer, float)):
-                    raise TypeError("ezero should be a float or integer")
-                zero = ezero
-
             idx_max = np.max(np.where(evals - zero <= np.max(elim))[2]) + 1
             idx_min = np.min(np.where(evals - zero >= np.min(elim))[2])
             evals = evals[:, :, idx_min:idx_max]

{ipyvasp-0.7.7 → ipyvasp-0.7.9}/ipyvasp/core/plot_toolkit.py

@@ -22,6 +22,7 @@ import plotly.graph_objects as go
 from plotly.io._base_renderers import open_html_in_browser
 
 from .spatial_toolkit import to_R3, rotation
+from ..utils import _sig_kwargs
 
 
 def global_matplotlib_settings(rcParams={}, display_format="svg"):
@@ -243,7 +244,6 @@ def adjust_axes(
     xlabel=None,
     ylabel=None,
     vlines=False,
-    zeroline=True,
     **kwargs,
 ):
     """
@@ -255,8 +255,6 @@ def adjust_axes(
         Matplotlib axes object on which settings are applied.
     vlines : bool
         If True, draw vertical lines at points of xticks.
-    zeroline : bool
-        If True, drawn when `xlim` is not empty.
 
 
     Other parameters are well known matplotlib parameters.
@@ -274,15 +272,6 @@ def adjust_axes(
             ax.set_yticklabels(yticklabels if yticklabels else list(map(str, yticks)))
         if xlim:
             ax.set_xlim(xlim)
-            if zeroline:
-                ax.hlines(
-                    0,
-                    min(xlim),
-                    max(xlim),
-                    color=(0, 0, 0, 0.6),
-                    linestyle="dashed",
-                    lw=0.3,
-                )
         if ylim:
             ax.set_ylim(ylim)
 
@@ -1040,3 +1029,35 @@ def iplot2widget(fig, fig_widget=None, template=None):
             fig_widget.add_trace(data)
 
     return fig_widget
+
+@_sig_kwargs(plt.imshow, ('ax','X'))
+def image2plt(image_or_fname, ax = None, crop = None, **kwargs):
+    """Plot PIL image, numpy array or image file on given matploltib axes. 
+    `crop` is list or tuple of [x0,y0,x1,y1] in [0,1] interval.
+    kwargs are passed to plt.imshow."""
+    if ax is None:
+        ax = get_axes()
+    if isinstance(image_or_fname, str):
+        im_array = plt.imread(image_or_fname)
+    else:
+        try:
+            im_array = np.asarray(image_or_fname) # PIL image to array
+        except:
+            raise ValueError("Not a valid PIL image or filename.")
+    
+    if crop:
+        if not isinstance(crop, (list, tuple)):
+            raise ValueError("crop must be list or tuple of [x0,y0,x1,y1]")
+        if max(crop) > 1 and min(crop) < 0:
+            raise ValueError("crop values must be in [0,1] interval.")
+        if len(crop) != 4:
+            raise ValueError("crop must be list or tuple of [x0,y0,x1,y1]")
+        (x0,y0),(x1,y1) = [int(im_array.shape[0]*v) for v in crop[:2]], [int(im_array.shape[1]*v) for v in crop[2:]]
+        
+        im_array = im_array[y0:y1+1,x0:x1+1] # image origin is top left, so y0 is first
+    
+    # Some kwargs are very important to be default. User can override them.
+    aspect = im_array.shape[0]/im_array.shape[1]
+    kwargs = {'interpolation':'none', 'extent': [0,1,0,1], 'aspect': aspect, **kwargs}
+    ax.imshow(im_array, **kwargs)
+    return ax

{ipyvasp-0.7.7 → ipyvasp-0.7.9}/ipyvasp/core/serializer.py

@@ -350,7 +350,7 @@ class PoscarData(Dict2Data):
 
     def get_distance(self, atom1, atom2):
         """
-        Returns the distance between two atoms.
+        Returns the mimimum distance between two atoms taking translations into account.
         Provide atom1 and atom2 as strings such as get_distance('Ga', 'As') to get a mimimal distance between two types
         or as a dict with a single key as get_distance({'Ga':0}, {'As':0}) to get distance between specific atoms,
         or mixed as get_distance('Ga', {'As':0}) to get minimum distance between a type and a specific atom.
@@ -378,16 +378,25 @@ class PoscarData(Dict2Data):
 
         dists = []
         for idx in idx1:
-            dists = [
-                *dists,
-                *np.linalg.norm(
-                    self.coords[tuple(idx2),] - self.coords[idx, :], axis=1
-                ),
-            ]  # Get the second closest distance, first is itself
+            for trans in set(product([-1,0,1],[-1,0,1],[-1,0,1])):
+                C = self.to_cartesian(self.positions[idx] + trans) # translate around to get lowest distance
+
+                dists = [
+                    *dists,
+                    *np.linalg.norm(self.coords[tuple(idx2),] - C, axis=1),
+                ]  # Get the second closest distance, first is itself
 
         dists = np.array(dists)
         dists = dists[dists > 0]  # Remove distance with itself
         return np.min(dists)
+    
+    def to_fractional(self, coords):
+        "Converts cartesian coordinates to fractional coordinates in the basis of cell."
+        return to_basis(self.basis, coords)
+
+    def to_cartesian(self, points):
+        "Converts fractional coordinates in the basis of cell to cartesian coordinates."
+        return to_R3(self.basis, points)
 
     def get_selective_dynamics(self, func):
         """

{ipyvasp-0.7.7 → ipyvasp-0.7.9}/ipyvasp/evals_dataframe.py

@@ -1,10 +1,13 @@
 __all__ = ["visualize_df","EvalsDataFrame"]
 
+from contextlib import suppress
+
 import numpy as np
 import pandas as pd
 from scipy.interpolate import griddata
 import matplotlib.pyplot as plt
 
+
 # Inside packages import
 from .core.parser import DataSource
 from .core import plot_toolkit as ptk
@@ -112,6 +115,13 @@ class EvalsDataFrame(pd.DataFrame):
             raise ValueError("source must be a single DataSource object!")
         else:
             super().__init__(*source, **kwargs)  # For other opertaions on dataframe
+        
+        with suppress(BaseException): # Does not work first time
+            # Add currently available path after each operation
+            if 'kpath' in self.columns:
+                self['kpath'] = self._kpath()
+            else:
+                self.insert(7,'kpath', self._kpath()) # after kpt
 
     @property
     def _constructor(self):
@@ -304,7 +314,7 @@ class EvalsDataFrame(pd.DataFrame):
         kxyz, kij = self._collect_kxyz(*args[:2], shift=shift)
         ax = ax or ptk.get_axes()
         minmax_c = [0, 1]
-        cmap = kwargs.get("cmap", self.current_attrs["cmap"])
+        cmap = kwargs.get("cmap", self.current_attrs.get("cmap",None))
 
         if arrows:
             arrows_data = self._collect_arrows_data(arrows)
@@ -382,7 +392,7 @@ class EvalsDataFrame(pd.DataFrame):
         kxyz, kij = self._collect_kxyz(*args[:3], shift=shift)
         ax = ax or ptk.get_axes(axes_3d=True)
         minmax_c = [0, 1]
-        cmap = kwargs.get("cmap", self.current_attrs["cmap"])
+        cmap = kwargs.get("cmap", self.current_attrs.get("cmap",None))
 
         if arrows:
             arrows_data = self._collect_arrows_data(arrows)
@@ -429,16 +439,16 @@ class EvalsDataFrame(pd.DataFrame):
 
     def colorbar(self, cax=None, nticks=6, digits=2, **kwargs):
         "Add colobar to most recent plot. kwargs are passed to ipyvasp.splots.add_colorbar"
-        if not self.current_attrs["ax"]:
+        if not self.current_attrs.get("ax",None):
             raise ValueError(
                 "No plot has been made yet by using `splot, splot3d` or already consumed by `colorbar`"
             )
-        if not self.current_attrs["cmap"]:
+        if not self.current_attrs.get("cmap",None):
             raise ValueError("No Mappable for colorbar found!")
 
-        ax = self.current_attrs["ax"]
-        cmap = self.current_attrs["cmap"]
-        minmax_c = self.current_attrs["minmax_c"]
+        ax = self.current_attrs.get("ax",None)
+        cmap = self.current_attrs.get("cmap",None)
+        minmax_c = self.current_attrs.get("minmax_c",[0,1])
         self.current_attrs["ax"] = None  # Reset
         self.current_attrs["cmap"] = None  # Reset
         if ax.name == "3d":
@@ -463,6 +473,12 @@ class EvalsDataFrame(pd.DataFrame):
         "Returns cartesian coodinates of kpoints as numpy array"
         return self["x y z".split()].to_numpy()
 
+    def _kpath(self):
+        kindex = sorted(np.unique(self["kpt"]))
+        coords = self.coords[kindex]
+        kpath = np.cumsum([0, *np.linalg.norm(coords[1:] - coords[:-1], axis=1)])
+        kpath = kpath / kpath[-1] # Normalized
+        return kpath[self["kpt"]] # full array in current order
 
 # from ipywidgets import interact
 # import matplotlib.pyplot as plt

{ipyvasp-0.7.7 → ipyvasp-0.7.9}/ipyvasp/widgets.py

@@ -322,16 +322,16 @@ class FilesWidget(VBox):
 
         others = out.children[1:-1]  # exclude files_dd and Output widget
         _style = """<style>
-        .FilesWidget-Interact {
+        .FW-Interact {
             --jp-widgets-inline-label-width: 4em;
             --jp-widgets-inline-width: 18em;
             --jp-widgets-inline-width-short: 9em;
         }
-        .FilesWidget-Interact {max-height:90vh;width:100%;}
-        .FilesWidget-Interact > div {overflow:auto;max-height:100%;padding:8px;}
-        .FilesWidget-Interact > div:first-child {width:20em}
-        .FilesWidget-Interact > div:last-child {width:calc(100% - 20em)}
-        .FilesWidget-Interact .FW-Progess {position:absolute !important; left:50%; top:50%; transform:translate(-50%,-50%); z-index:1}
+        .FW-Interact {max-height:90vh;width:100%;}
+        .FW-Interact > div {overflow:auto;max-height:100%;padding:8px;}
+        .FW-Interact > div:first-child {width:20em}
+        .FW-Interact > div:last-child {width:calc(100% - 20em)}
+        .FW-Interact .FW-Progess {position:absolute !important; left:50%; top:50%; transform:translate(-50%,-50%); z-index:1}
         </style>"""
         if others:
             others = [ipw.HTML(f"<hr/>{_style}"), *others]
@@ -375,7 +375,7 @@ class FilesWidget(VBox):
                     ),  # output in box to make scrollable,
                 ],
                 layout=Layout(height=height, max_height=height),
-            ).add_class("FilesWidget-Interact")
+            ).add_class("FW-Interact")
         ]  # important for every widget separately
         return out
 
@@ -388,7 +388,7 @@ class FilesWidget(VBox):
         **kwargs,
     ):
         """Interact with a function that takes a selected Path as first argument.
-        A CSS class 'FilesWidget-Interact' is added to the final widget to let you style it.
+        A CSS class 'FW-Interact' is added to the final widget to let you style it.
 
         Parameters
         ----------
@@ -498,7 +498,10 @@ class _PropPicker(VBox):
             orbs.update({k: [idx] for idx, k in enumerate(sorbs[16:], start=16)})
 
         self._orbs = orbs
+        old_orb = self._widgets["orbs"].value
         self._widgets["orbs"].options = list(orbs.keys())
+        if old_orb in self._widgets["orbs"].options:
+            self._widgets["orbs"].value = old_orb
 
         atoms = {"-": [], "All": range(system_summary.NIONS)}
         for key, tp in system_summary.types.to_dict().items():
@@ -507,7 +510,10 @@ class _PropPicker(VBox):
                 atoms[f"{key}{n}"] = [v]
 
         self._atoms = atoms
+        old_atom = self._widgets["atoms"].value
         self._widgets["atoms"].options = list(atoms.keys())
+        if old_atom in self._widgets["atoms"].options:
+            self._widgets["atoms"].value = old_atom
 
     def update(self, system_summary):
         return self._process(system_summary)
@@ -720,6 +726,11 @@ class BandsWidget(VBox):
             )
             self._click_save_data(None)  # Load into view
             self._warn_update(None)
+    
+    @property
+    def source(self):
+        "Returns data source object such as Vasprun or Vaspout."
+        return self.bands.source
 
     @property
     def bands(self):
@@ -758,14 +769,14 @@ class BandsWidget(VBox):
                 self._kwargs = {"projections": self._ppicks.projections, **self._kwargs}
                 fig = self.bands.iplot_rgb_lines(**self._kwargs, name="Up")
                 if self.bands.source.summary.ISPIN == 2:
-                    self.bands.iplot_rgb_lines(**self._kwargs, name="Down", fig=fig)
+                    self.bands.iplot_rgb_lines(**self._kwargs, spin=1, name="Down", fig=fig)
 
                 self.iplot = partial(self.bands.iplot_rgb_lines, **self._kwargs)
                 self.splot = partial(self.bands.splot_rgb_lines, **self._kwargs)
             else:
                 fig = self.bands.iplot_bands(**self._kwargs, name="Up")
                 if self.bands.source.summary.ISPIN == 2:
-                    self.bands.iplot_bands(**self._kwargs, name="Down", fig=fig)
+                    self.bands.iplot_bands(**self._kwargs, spin=1, name="Down", fig=fig)
 
                 self.iplot = partial(self.bands.iplot_bands, **self._kwargs)
                 self.splot = partial(self.bands.splot_bands, **self._kwargs)
@@ -906,7 +917,7 @@ class KpathWidget(VBox):
         return self._poscar
 
     def _update_fig(self, path):
-        from .misc import POSCAR  # to avoid circular import
+        from .lattice import POSCAR  # to avoid circular import
 
         with self._interact.output_widget:
             template = (

{ipyvasp-0.7.7 → ipyvasp-0.7.9}/ipyvasp.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: ipyvasp
-Version: 0.7.7
+Version: 0.7.9
 Summary: A processing tool for VASP DFT input/output processing in Jupyter Notebook.
 Home-page: https://github.com/massgh/ipyvasp
 Author: Abdul Saboor
@@ -13,8 +13,21 @@ Classifier: Programming Language :: Python :: 3
 Classifier: Operating System :: OS Independent
 Requires-Python: >=3.8
 Description-Content-Type: text/markdown
-Provides-Extra: extra
 License-File: LICENSE
+Requires-Dist: matplotlib==3.7.0
+Requires-Dist: numpy==1.23.2
+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: requests==2.28.1
+Requires-Dist: typer==0.9.0
+Provides-Extra: extra
+Requires-Dist: jupyterlab>=3.5.2; extra == "extra"
+Requires-Dist: ipython>=8.7; extra == "extra"
+Requires-Dist: ase>=3.22.1; extra == "extra"
+Requires-Dist: nglview>=3.0.4; extra == "extra"
 
 
 # ipyvasp

ipyvasp-0.7.7/ipyvasp/_version.py

@@ -1 +0,0 @@
-__version__ = "0.7.7"