[feat]: Finished io module

gmsn-ita · Sep 28, 2021 · 89cd5bd · 89cd5bd
1 parent 17b110c
commit 89cd5bd
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Showing 19 changed files with 37 additions and 2,067 deletions.
diff --git a/minushalf/handlers/__init__.py b/minushalf/handlers/__init__.py
diff --git a/minushalf/handlers/base_handler.py b/minushalf/handlers/base_handler.py
diff --git a/minushalf/handlers/create_software_module.py b/minushalf/handlers/create_software_module.py
diff --git a/minushalf/handlers/get_band_projections.py b/minushalf/handlers/get_band_projections.py
diff --git a/minushalf/handlers/read_minushalf_yaml.py b/minushalf/handlers/read_minushalf_yaml.py
diff --git a/minushalf/handlers/run_calculations.py b/minushalf/handlers/run_calculations.py
diff --git a/minushalf/io/correction.py b/minushalf/io/correction.py
@@ -16,14 +16,17 @@ def __init__(self,
                  correction_code: str = CorrectionCode.get_default(),
                  potfiles_folder: str = "minushalf_potfiles",
                  amplitude: float = 1.0,
-                 valence_cut_guess: float = None,
-                 conduction_cut_guess: float = None,
+                 valence_cut_guess: list = None,
+                 conduction_cut_guess: list = None,
                  tolerance: float = 0.01,
                  fractional_valence_treshold: float = 10,
                  fractional_conduction_treshold: float = 9,
+                 replace_cbm: list = None,
+                 replace_vbm: list = None,
                  overwrite_vbm: list = None,
                  overwrite_cbm: list = None,
-                 inplace: bool = False) -> None:
+                 inplace: bool = False,
+                 divide_character: int = None) -> None:
         """
             Args:
                 correction_code (str): Code for DFT -1/2 correction
@@ -48,7 +51,10 @@ def __init__(self,
         self.fractional_conduction_treshold = fractional_conduction_treshold
         self.overwrite_cbm = overwrite_cbm
         self.overwrite_vbm = overwrite_vbm
+        self.replace_cbm = replace_cbm
+        self.replace_vbm = replace_vbm
         self.inplace = inplace
+        self.divide_character = divide_character
 
     @property
     def correction_code(self) -> dict:

diff --git a/tests/fixtures/minushalf_yaml/minushalf_filled_out.yaml b/tests/fixtures/minushalf_yaml/minushalf_filled_out.yaml
@@ -9,8 +9,8 @@ correction:
   correction_code: vf
   potfiles_folder: ../potcar
   amplitude: 3.0
-  valence_cut_guess: 2.0
-  conduction_cut_guess: 1.0
+  valence_cut_guess: [['c','p',3.45]]
+  conduction_cut_guess: [['c','p',1.0]]
   tolerance: 0.001
   fractional_valence_treshold: 15
   fractional_conduction_treshold: 23

diff --git a/tests/unit/handlers/test_base_handler.py b/tests/unit/handlers/test_base_handler.py
diff --git a/tests/unit/handlers/test_create_software_module.py b/tests/unit/handlers/test_create_software_module.py