ipyvasp 1.0.2__tar.gz → 1.0.4__tar.gz

{ipyvasp-1.0.2 → ipyvasp-1.0.4}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: ipyvasp
-Version: 1.0.2
+Version: 1.0.4
 Summary: A processing tool for VASP DFT input/output processing in Jupyter Notebook.
 Home-page: https://github.com/massgh/ipyvasp
 Author: Abdul Saboor

{ipyvasp-1.0.2 → ipyvasp-1.0.4}/ipyvasp/_lattice.py

@@ -2378,7 +2378,7 @@ def convert_poscar(poscar_data, atoms_mapping, basis_factor):
 
 
     .. note::
-        This can be used to strain basis vectors uniformly only. For non-uniform strain, use :func:`ipyvasp.POSCAR.strain`.
+        This can be used to strain basis vectors uniformly only. For non-uniform strain, use :func:`ipyvasp.POSCAR.deform`.
     """
     poscar_data = poscar_data.to_dict()  # Avoid modifying original
     poscar_data["types"] = {
@@ -2572,6 +2572,7 @@ def replace_atoms(poscar_data, func, name):
         for i, k in enumerate(new_types.keys())
         if len(new_types[k]) != 0
     }
+    data["SYSTEM"] = "".join(data["types"].keys())  # Update system name
     return serializer.PoscarData(data)  # Return new POSCAR
 
 def sort_poscar(poscar_data, new_order):

ipyvasp-1.0.4/ipyvasp/_version.py

@@ -0,0 +1 @@
+__version__ = "1.0.4"

{ipyvasp-1.0.2 → ipyvasp-1.0.4}/ipyvasp/cli.py

@@ -74,7 +74,7 @@ def get_gap(files: List[Path]):
     from .widgets import summarize
 
     def gap_summary(path):
-        gap = Vasprun(path).bands.gap
+        gap = Vasprun(path, skipk=0).bands.gap # don't skip k-points here
         delattr(gap, "coords")  # remove coords info
         d = gap.to_dict()
         d["kvbm"] = "(" + ",".join(str(round(k, 4)) for k in d["kvbm"]) + ")"

{ipyvasp-1.0.2 → ipyvasp-1.0.4}/ipyvasp/core/plot_toolkit.py

@@ -25,18 +25,11 @@ from einteract import patched_plotly
 from .spatial_toolkit import to_R3, rotation
 from ..utils import _sig_kwargs
 
-try:
-    from IPython.display import set_matplotlib_formats # old style in < py3.9
-except ImportError:
-    from matplotlib_inline.backend_inline import set_matplotlib_formats
 
-def global_matplotlib_settings(rcParams={}, display_format="svg"):
+def global_matplotlib_settings(rcParams={}, display_format="svg"): 
     "Set global matplotlib settings for notebook."
-    # Set display format only if the backend is the default inline backend.
-    # This avoids interfering with other backends like 'ipympl' which are
-    # required for interactive plotting.
-    if get_ipython() and "inline" in mpl.get_backend():
-        set_matplotlib_formats(display_format)
+    if ip := get_ipython():
+        ip.run_line_magic("config", f"InlineBackend.figure_formats = ['{display_format}', 'svg', 'retina','png','jpeg']")
         
     # Gloabal settings matplotlib with some defaults
     rcParams = {
@@ -234,7 +227,6 @@ def get_axes(
         pass
 
     plt.subplots_adjust(**subplots_adjust_kwargs)
-
     return axs
 
 

{ipyvasp-1.0.2 → ipyvasp-1.0.4}/ipyvasp/widgets.py

@@ -242,7 +242,7 @@ class Files:
         return tuple(np.unique(np.hstack(files_tuples)))
     
     @_sub_doc(ei.interactive,{"ipyslides.interaction":"einteract"})
-    def interactive(self, *funcs, auto_update=True, app_layout=None, grid_css={},**kwargs):
+    def interactive(self, *funcs, auto_update=True, post_init:callable=None,**kwargs):
         if 'file' in kwargs:
             raise KeyError("file is a reserved keyword argument to select path to file!")
         
@@ -259,13 +259,13 @@ class Files:
         if funcs and not has_file_param: # may be no func yet, that is test below
             raise KeyError("At least one of funcs should take 'file' as parameter, none got it!")
         
-        return ei.interactive(*funcs,auto_update=auto_update, app_layout = app_layout, grid_css=grid_css, file = self.to_dropdown(), **kwargs)
+        return ei.interactive(*funcs,auto_update=auto_update, post_init=post_init, file = self.to_dropdown(), **kwargs)
     
     @_sub_doc(ei.interact,{"ipyslides.interaction":"einteract"})
-    def interact(self, *funcs, auto_update=True, app_layout=None, grid_css={},**kwargs):
+    def interact(self, *funcs, auto_update=True, post_init:callable=None,**kwargs):
         def inner(func):
             display(self.interactive(func, *funcs,
-                auto_update=auto_update, app_layout = app_layout, grid_css=grid_css,
+                auto_update=auto_update, post_init=post_init, 
                 **kwargs)
             )
             return func
@@ -686,7 +686,7 @@ class BandsWidget(_ThemedFigureInteract):
         traitlets.dlink((self.params.fig,'clicked'),(self, 'clicked_data'))
         traitlets.dlink((self.params.fig,'selected'),(self, 'selected_data'))
         
-        self.relayout(
+        self.set_layout(
             left_sidebar=[
                 'head','file','krange','kticks','brange', 'ppicks',
                 [HBox(),('theme','button')], 'kb_fig',
@@ -960,7 +960,7 @@ class KPathWidget(_ThemedFigureInteract):
         traitlets.dlink((self.params.file,'value'),(self, 'file')) # update file trait
 
         btns = [HBox(layout=Layout(min_height="24px")),('lock','delp', 'theme')]
-        self.relayout(
+        self.set_layout(
             left_sidebar=['head','file',btns, 'info', 'sm','out-kpt','kpt', 'out-lab', 'lab'],
             center=['fig'],  footer = [c for c in self.groups.outputs if not c in ('out-lab','out-kpt')],
             pane_widths=['25em',1,0], pane_heights=[0,1,0], # footer only has uselessoutputs

{ipyvasp-1.0.2 → ipyvasp-1.0.4}/ipyvasp.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: ipyvasp
-Version: 1.0.2
+Version: 1.0.4
 Summary: A processing tool for VASP DFT input/output processing in Jupyter Notebook.
 Home-page: https://github.com/massgh/ipyvasp
 Author: Abdul Saboor

ipyvasp-1.0.2/ipyvasp/_version.py

@@ -1 +0,0 @@
-__version__ = "1.0.2"