Banduppy new updates (#27)

* Bug fix for PC band path Cartesian coordinate conversion * Improved band structures plotting * Implemented plotting band centers at each SCF cycles * Implemented save band structure data independently * Implemented effective mass modules * Added version track file * Added bibliography file (.bib) for referencing * Added tips and tricks in README * Documentation improved * Bug fix in tutorial scipts * Fix some printing mistakes --------- Co-authored-by: Badal Mondal <[email protected]>
band-unfolding · Jun 27, 2024 · 18177b8 · 18177b8
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diff --git a/README.md b/README.md
diff --git a/REFERENCES.md b/REFERENCES.md
@@ -0,0 +1,46 @@
+
+```
+@article{EffectsMedeirosPRB2014,
+  title = {Effects of extrinsic and intrinsic perturbations on the electronic structure of graphene: Retaining an effective primitive cell band structure by band unfolding},
+  author = {Medeiros, Paulo V. C. and Stafstr\"om, Sven and Bj\"ork, Jonas},
+  journal = {Phys. Rev. B},
+  volume = {89},
+  issue = {4},
+  pages = {041407},
+  numpages = {4},
+  year = {2014},
+  month = {Jan},
+  publisher = {American Physical Society},
+  doi = {10.1103/PhysRevB.89.041407},
+  url = {https://link.aps.org/doi/10.1103/PhysRevB.89.041407}
+}
+
+
+@article{UnfoldingMedeirosPRB2015,
+  title = {Unfolding spinor wave functions and expectation values of general operators: Introducing the unfolding-density operator},
+  author = {Medeiros, Paulo V. C. and Tsirkin, Stepan S. and Stafstr\"om, Sven and Bj\"ork, Jonas},
+  journal = {Phys. Rev. B},
+  volume = {91},
+  issue = {4},
+  pages = {041116},
+  numpages = {5},
+  year = {2015},
+  month = {Jan},
+  publisher = {American Physical Society},
+  doi = {10.1103/PhysRevB.91.041116},
+  url = {https://link.aps.org/doi/10.1103/PhysRevB.91.041116}
+}
+
+@article{IrRepIraolaCPC2022,
+  title = {IrRep: Symmetry eigenvalues and irreducible representations of ab initio band structures},
+  author = {Iraola, Mikel  and Mañes, Juan L. and Bradlyn, Barry  and Horton, Matthew K. and Neupert, Titus and Vergniory, Maia G.  and Tsirkin, Stepan S.},
+  journal = {Comput. Phys. Commun.},
+  volume = {272},
+  pages = {108226},
+  year = {2022},
+  issn = {0010-4655},
+  doi = {10.1016/j.cpc.2021.108226},
+  url = {https://www.sciencedirect.com/science/article/pii/S0010465521003386}
+}
+
+``` 
diff --git a/RELEASE.md b/RELEASE.md
@@ -0,0 +1,35 @@
+__Latest release: v0.3.2__
+
+__v0.3.2__
+
+* Bug fix for PC band path cartesian coordinate conversion
+* Improved band structures plotting
+* Implemented plotting band centers at each SCF cycles
+* Implemened save band structure data independently
+* Implemented effective mass modules
+* Added version track file
+* Added bibliograpy file (.bib) for referencing
+* Added tips and tricks in README
+* Documentation improved
+
+__v0.3.1__
+
+* Package release in PyPi repository
+
+__v0.2.1__
+
+* Package restructuring with significant code reimplementation
+* Documentation improved
+* Implemented folding degree module
+* Band centers determination algorithm implemented
+* Unfolded band structures plotting module improved
+
+__v0.2.0__
+
+* Band unfolding implemented
+* Plot unfolded band structures implemented
+
+
+
+
+
diff --git a/banduppy/BasicFunctions/__init__.py b/banduppy/BasicFunctions/__init__.py
@@ -1,4 +1,4 @@
-from .general_functions import SaveData2File, _BasicFunctionsModule
+from .general_functions import _SaveData2File, _BasicFunctionsModule
 
 
-__all__ = ['SaveData2File','_BasicFunctionsModule']
+__all__ = ['_SaveData2File','_BasicFunctionsModule']
diff --git a/banduppy/BasicFunctions/general_functions.py b/banduppy/BasicFunctions/general_functions.py
@@ -67,22 +67,22 @@ def _return_mod(input_array, round_decimals:bool=True):
             return input_array%1
 
 ## ============================================================================
-class SaveData2File:
+class _SaveData2File:
     def __init__(self):
         pass
 
     @staticmethod
-    def default_save_settings(save_data):
+    def _default_save_settings(save_data):
         tmp_save = {'save2file': False, 'fdir': '.', 'fname': 'test', 'fname_suffix': ''}
         for ll in tmp_save:
             if ll in save_data:
                 tmp_save[ll] = save_data[ll]
         return tmp_save
 
     @staticmethod
-    def save_2_file(data=None, save_dir='.', file_name:str='', file_name_suffix:str='', 
-                    header_txt:str='', footer_txt:str='',comments_symbol='! ',
-                    np_data_fmt='%12.8f', print_log:bool=True):
+    def _save_2_file(data=None, save_dir='.', file_name:str='', file_name_suffix:str='', 
+                     header_txt:str='', footer_txt:str='',comments_symbol='! ',
+                     np_data_fmt='%12.8f', print_log:bool=True):
         """
         Save the generated SC kpoints to a file.
 
@@ -129,10 +129,10 @@ def save_2_file(data=None, save_dir='.', file_name:str='', file_name_suffix:str=
         return fname_save_file
 
     @staticmethod
-    def save_sc_kpts_2_file(data=None, save_dir='.', file_name:str='', 
-                            file_name_suffix:str='', file_format:str='vasp',
-                            header_txt:str='', footer_txt:str='',comments_symbol='! ',
-                            print_log:bool=False, print_msg:str='Saving to file...'):
+    def _save_sc_kpts_2_file(data=None, save_dir='.', file_name:str='', 
+                             file_name_suffix:str='', file_format:str='vasp',
+                             header_txt:str='', footer_txt:str='',comments_symbol='! ',
+                             print_log:bool=False, print_msg:str='Saving to file...'):
         """
         Save the generated SC kpoints to a file.
 
@@ -175,8 +175,8 @@ def save_sc_kpts_2_file(data=None, save_dir='.', file_name:str='',
         if print_log: print(f"{'='*_draw_line_length}\n- {print_msg}.")
 
         fname_save_file = \
-        SaveData2File.save_2_file(data=data, save_dir=save_dir, file_name=file_name, 
-                                  file_name_suffix=file_name_suffix, header_txt=header_txt, 
-                                  footer_txt=footer_txt,comments_symbol=comments_symbol)
+        _SaveData2File._save_2_file(data=data, save_dir=save_dir, file_name=file_name, 
+                                    file_name_suffix=file_name_suffix, header_txt=header_txt, 
+                                    footer_txt=footer_txt,comments_symbol=comments_symbol)
         if print_log: print(f'-- Filepath: {fname_save_file}\n- Done')
         return fname_save_file
diff --git a/banduppy/BasicFunctions/general_plot_functions.py b/banduppy/BasicFunctions/general_plot_functions.py
@@ -2,7 +2,7 @@
 
 ### ===========================================================================
 
-class GeneratePlots:
+class _GeneratePlots:
     def __init__(self, save_figure_dir='.'):
         """
         Initialize the plotting class.
@@ -32,8 +32,12 @@ def __init__(self, save_figure_dir='.'):
         plt.rcParams.update(params)
         plt.rc('font', size=24)
 
-    def save_figure(self, fig_name, CountFig=None, fig_dpi=300):
-        plt.savefig(f'{self.save_figure_folder}/{fig_name}', 
-                    bbox_inches='tight', dpi=fig_dpi)
+    def _save_figure(self,fig_name, fig=None, CountFig=None, **kwargs_savefig):
+        if fig is not None:
+            fig.savefig(f'{self.save_figure_folder}/{fig_name}', 
+                        bbox_inches='tight', **kwargs_savefig)
+        else:
+            plt.savefig(f'{self.save_figure_folder}/{fig_name}', 
+                        bbox_inches='tight', **kwargs_savefig)
         if CountFig is not None: CountFig += 1
         return CountFig