ipyvasp 0.9.99__py2.py3-none-any.whl → 1.0.1__py2.py3-none-any.whl

ipyvasp/_version.py

@@ -1 +1 @@
-__version__ = "0.9.99"
+__version__ = "1.0.1"

ipyvasp/core/parser.py

@@ -756,7 +756,7 @@ def gen2numpy(
             for sli, N in zip(slices, shape)
         ]
     )
-    count = int(np.product(new_shape))  # include columns here for overall data count.
+    count = int(np.prod(new_shape))  # include columns here for overall data count.
 
     # Process generator
     if include:
@@ -768,7 +768,7 @@ def gen2numpy(
     gen = (l for l in gen if l.strip())  # remove empty lines
 
     gen = islice(
-        gen, 0, int(np.product(shape[:-1]))
+        gen, 0, int(np.prod(shape[:-1]))
     )  # Discard lines after required data
 
     def fold_dim(gen, take, N):

ipyvasp/core/serializer.py

@@ -438,7 +438,7 @@ class PoscarData(Dict2Data):
         return np.min(dists) if dists.size else np.nan
     
     
-    def get_distances(self, type1, type2, min=-np.infty, max=np.infty):
+    def get_distances(self, type1, type2, min=-np.inf, max=np.inf):
         """Get an array of all distnaces in a range set by min and max between type 1 and type2.
         For example `get_distances('Ga','As',2,3)[:,-1].mean()` can be used to get average bond length between Ga and As in GaAs. 
         Returned array is of shape (N,3) where first two entries in columns are indices of pairs between which distance was calculated.

ipyvasp/utils.py

@@ -459,8 +459,8 @@ RGB = LinearSegmentedColormap.from_list(
 CMY = LinearSegmentedColormap.from_list(
     "CMY", [(0, 0.9, 0.9), (0, 0, 0.9), (0.9, 0, 0.9), (0.9, 0, 0), (0.9, 0.9, 0)]
 )
-plt.register_cmap("RGB", RGB)
-plt.register_cmap("CMY", CMY)
+plt.colormaps.register(RGB, name="RGB", force=True) 
+plt.colormaps.register(CMY, name="CMY", force=True) 
 
 
 def create_colormap(name="RB", colors=[(0.9, 0, 0), (0, 0, 0.9)]):
@@ -477,5 +477,5 @@ def create_colormap(name="RB", colors=[(0.9, 0, 0), (0, 0, 0.9)]):
     Colormap object which you can use to get colors from. like cm = create_colormap(); cm(0.5) which will return a color at center of map
     """
     RB = LinearSegmentedColormap.from_list(name, colors)
-    plt.register_cmap(name, RB)
+    plt.colormaps.register(RB, name=name, force=True)
     return RB

ipyvasp/widgets.py

@@ -105,11 +105,17 @@ class Files:
     files_only : bool, if True, returns only files.
     dirs_only : bool, if True, returns only directories.
 
-    Use methods on return such as `summarize`, `with_name`, `filtered`, `interact` and others.
+    Returns
+    -------
+    Files instance.
+
+    Notes
+    -----
+    Use methods on return such as ``summarize``, ``with_name``, ``filtered``, ``interact`` and others.
 
     >>> Files(root_1, glob_1,...).add(root_2, glob_2,...) # Fully flexible to chain
 
-    WARNING: Don't use write operations on paths in files in batch mode, it can cause unrecoverable data loss.
+    **WARNING**: Don't use write operations on paths in files in batch mode, it can cause unrecoverable data loss.
     """
     def __init__(self, path_or_files = '.', glob = '*', exclude = None,files_only = False, dirs_only=False):
         if isinstance(path_or_files, Files):
@@ -235,7 +241,7 @@ class Files:
     def _unique(self, *files_tuples):
         return tuple(np.unique(np.hstack(files_tuples)))
     
-    @_sub_doc(ei.interactive)
+    @_sub_doc(ei.interactive,{"ipyslides.interaction":"einteract"})
     def interactive(self, *funcs, auto_update=True, app_layout=None, grid_css={},**kwargs):
         if 'file' in kwargs:
             raise KeyError("file is a reserved keyword argument to select path to file!")
@@ -255,7 +261,7 @@ class Files:
         
         return ei.interactive(*funcs,auto_update=auto_update, app_layout = app_layout, grid_css=grid_css, file = self.to_dropdown(), **kwargs)
     
-    @_sub_doc(ei.interact)
+    @_sub_doc(ei.interact,{"ipyslides.interaction":"einteract"})
     def interact(self, *funcs, auto_update=True, app_layout=None, grid_css={},**kwargs):
         def inner(func):
             display(self.interactive(func, *funcs,
@@ -812,7 +818,7 @@ class BandsWidget(_ThemedFigureInteract):
         kmin, kmax = self.params.krange.value or [0,0]
         kticks = [(int(vs[0]), vs[1]) 
             for vs in hsk  # We are going to pick kticks silently in given range
-            if len(vs) == 2 and abs(int(vs[0])) < (kmax - kmin) # handle negative indices too
+            if len(vs) == 2 and abs(int(vs[0])) <= (kmax - kmin) # handle negative indices too
         ] or None
         
         _bands = None

{ipyvasp-0.9.99.dist-info → ipyvasp-1.0.1.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: ipyvasp
-Version: 0.9.99
+Version: 1.0.1
 Summary: A processing tool for VASP DFT input/output processing in Jupyter Notebook.
 Home-page: https://github.com/massgh/ipyvasp
 Author: Abdul Saboor
@@ -8,28 +8,29 @@ Author-email: mass_qau@outlook.com
 License: MIT
 Project-URL: Bug Tracker, https://github.com/massgh/ipyvasp/issues
 Keywords: Jupyter,Widgets,IPython,VASP,DFT
+Platform: UNKNOWN
 Classifier: License :: OSI Approved :: MIT License
 Classifier: Programming Language :: Python :: 3
 Classifier: Operating System :: OS Independent
-Requires-Python: >=3.8
+Requires-Python: >=3.9
 Description-Content-Type: text/markdown
 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 ==6.0.1
-Requires-Dist: requests ==2.28.1
-Requires-Dist: typer ==0.9.0
+Requires-Dist: matplotlib>=3.7.5
+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>=6.2.0
+Requires-Dist: requests>=2.28.1
+Requires-Dist: typer>=0.9.0
 Requires-Dist: einteract
 Requires-Dist: sympy
 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'
+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
@@ -84,3 +85,5 @@ Apply operations on POSCAR and simultaneously view using plotly's `FigureWidget`
 
 ![BandsWidget](Bands.jpg)
 More coming soon! You can test these examples on [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/asaboor-gh/ipyvasp/HEAD?urlpath=%2Fdoc%2Ftree%2Fdocs%2Fsource%2Fnotebooks%2Fquickstart.ipynb).
+
+

{ipyvasp-0.9.99.dist-info → ipyvasp-1.0.1.dist-info}/RECORD

@@ -2,7 +2,7 @@ ipyvasp/__init__.py,sha256=pzTqeKuf6sN2GQmaexmMgG677ggT3sxIFyQDXq_2whU,1422
 ipyvasp/__main__.py,sha256=eJV1TZSiT8mC_VqAeksNnBI2I8mKMiPkEIlwikbtOjI,216
 ipyvasp/_enplots.py,sha256=gJ7S9WBmrxvDEbmoccDRaJG01kpx9oNlRf7mozigbgY,37872
 ipyvasp/_lattice.py,sha256=YVUgI4ne0qAZCTwjFoITAv34KcRMoHotpAeNuAx-dW8,105935
-ipyvasp/_version.py,sha256=cu1UwpxRD754vXz6SQYYYPzM34JYa9JJEkleYYsPU3c,24
+ipyvasp/_version.py,sha256=j9q3lYMZra0QrErNnn9E5GNXxWLOlDgeOkmX8oXa7ro,23
 ipyvasp/bsdos.py,sha256=omEiQrdbyZDI0Vd39bktzEyw2Il_w9rFsmYR_jEF-Xk,32180
 ipyvasp/cli.py,sha256=aWFEVhNmnW8eSOp5uh95JaDwLQ9K9nlCQcbnOSuhWgw,6844
 ipyvasp/evals_dataframe.py,sha256=KWbkvQJSyXeTSG6LJGcZKs0s5-tor5uPee2P8FJd7vs,20759
@@ -10,16 +10,16 @@ ipyvasp/lattice.py,sha256=NAe4cmXwkd6V0pRDTw1g5_CoNMfqOIT-NpyOSlSfyv0,33710
 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=1TTULmj2L87tK-sMJdbkO_bHOziyUABLNONWCaGa-J8,17932
-ipyvasp/widgets.py,sha256=aJqWD7XkGB7RMYKIJpa8drGd4K1iGEojb-Xdh0dKjVo,53159
+ipyvasp/utils.py,sha256=1eVDhYzK3dr0AC_CouWrU3xIhbVJu7AABscV-qi_vAA,18000
+ipyvasp/widgets.py,sha256=JcLKjn_Wbi5VXgNOB-SB30dD_-dPTslaKFpJwGgr0Mg,53319
 ipyvasp/core/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-ipyvasp/core/parser.py,sha256=0EySeY5tIqJr-aBK_tJn4GfybV_-3OTBchXBj_cv7-k,39811
+ipyvasp/core/parser.py,sha256=i1lMlfVPEA0-UFDz9lQnlVlMnVFBkEHBsqYPF3ez_2I,39805
 ipyvasp/core/plot_toolkit.py,sha256=XUB8VYBjv81WowafgLEyHELmzQn-PT36KwLJZKXIx_c,36304
-ipyvasp/core/serializer.py,sha256=v0ma4htirybtQo_wFhIEjkRoZMQk9ETDz85iloaq3YY,38427
+ipyvasp/core/serializer.py,sha256=aEc7K5jVga8gxm9Tt2OgBw8wnsmWZGtODBnwRJ_5sf0,38423
 ipyvasp/core/spatial_toolkit.py,sha256=dXowREhiFzBvvr5f_bApzFhf8IzjH2E2Ix90oCBUetY,14885
-ipyvasp-0.9.99.dist-info/LICENSE,sha256=F3SO5RiAZOMfmMGf1KOuk2g_c4ObvuBJhd9iBLDgXoQ,1263
-ipyvasp-0.9.99.dist-info/METADATA,sha256=gRbSCQTFr_3MNMnC9IfiGIHsa7XNzQ7ev9mI_2qaMvQ,3215
-ipyvasp-0.9.99.dist-info/WHEEL,sha256=iYlv5fX357PQyRT2o6tw1bN-YcKFFHKqB_LwHO5wP-g,110
-ipyvasp-0.9.99.dist-info/entry_points.txt,sha256=C7m0Sjmr14wFjflCkWXLzr5N6-cQj8uJC9n82mUtzt8,44
-ipyvasp-0.9.99.dist-info/top_level.txt,sha256=ftziWlMWu_1VpDP1sRTFrkfBnWxAi393HYDVu4wRhUk,8
-ipyvasp-0.9.99.dist-info/RECORD,,
+ipyvasp-1.0.1.dist-info/LICENSE,sha256=F3SO5RiAZOMfmMGf1KOuk2g_c4ObvuBJhd9iBLDgXoQ,1263
+ipyvasp-1.0.1.dist-info/METADATA,sha256=n2ix06x91IihFM--xF5l9914VZIsbg_CO4PahbgVJlY,3220
+ipyvasp-1.0.1.dist-info/WHEEL,sha256=Kh9pAotZVRFj97E15yTA4iADqXdQfIVTHcNaZTjxeGM,110
+ipyvasp-1.0.1.dist-info/entry_points.txt,sha256=aU-gGjQG2Q8XfxDlNc_8__cwfp8WG2K5ZgFPInTm2jg,45
+ipyvasp-1.0.1.dist-info/top_level.txt,sha256=ftziWlMWu_1VpDP1sRTFrkfBnWxAi393HYDVu4wRhUk,8
+ipyvasp-1.0.1.dist-info/RECORD,,

{ipyvasp-0.9.99.dist-info → ipyvasp-1.0.1.dist-info}/WHEEL

@@ -1,5 +1,5 @@
 Wheel-Version: 1.0
-Generator: bdist_wheel (0.41.2)
+Generator: bdist_wheel (0.45.1)
 Root-Is-Purelib: true
 Tag: py2-none-any
 Tag: py3-none-any

{ipyvasp-0.9.99.dist-info → ipyvasp-1.0.1.dist-info}/entry_points.txt

@@ -1,2 +1,3 @@
 [console_scripts]
 ipyvasp = ipyvasp.cli:app
+