formatting

WMD-group · Aug 18, 2023 · 86b9dd1 · 86b9dd1
1 parent 8e38a2e
commit 86b9dd1
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Showing 2 changed files with 7 additions and 8 deletions.
diff --git a/macrodensity/plotting.py b/macrodensity/plotting.py
@@ -190,12 +190,11 @@ def plot_active_space(cube_size: list,cube_origin: list,tolerance: float=1E-4,in
     resolution_x = vector_a/NGX
     resolution_y = vector_b/NGY
     resolution_z = vector_c/NGZ
-    grid_pot, electrons = density_2_grid(vasp_pot,NGX,NGY,NGZ)
+    grid_pot, electrons = density_2_grid(vasp_pot, NGX, NGY, NGZ, Format="VASP")
     cutoff_variance = tolerance
     #grad_x,grad_y,grad_z = np.gradient(grid_pot[:,:,:],resolution_x,resolution_y,resolution_z)
     #travelled = [0,0,0]
 
-
     ## DISTNGUISHING VACUUM FROM NON_VACUUM
     vacuum = []
     vac_pot = []
@@ -515,7 +514,7 @@ def plot_field_at_point(a_point: list,b_point: list,c_point: list,input_file: st
     resolution_x = vector_a/NGX
     resolution_y = vector_b/NGY
     resolution_z = vector_c/NGZ
-    grid_pot, electrons = density_2_grid(vasp_pot,NGX,NGY,NGZ)
+    grid_pot, electrons = density_2_grid(vasp_pot,NGX,NGY,NGZ,Format="VASP")
     ## Get the gradiens (Field), if required.
     ## Comment out if not required, due to compuational expense.
     if grad_calc == True:
@@ -611,7 +610,7 @@ def plot_plane_field(a_point: list,b_point: list,c_point: list,input_file: str='
     resolution_x = vector_a/NGX
     resolution_y = vector_b/NGY
     resolution_z = vector_c/NGZ
-    grid_pot, electrons = density_2_grid(vasp_pot,NGX,NGY,NGZ)
+    grid_pot, electrons = density_2_grid(vasp_pot,NGX,NGY,NGZ,Format="VASP")
     ## Get the gradiens (Field), if required.
     ## Comment out if not required, due to compuational expense.
     grad_x,grad_y,grad_z = np.gradient(grid_pot[:,:,:],resolution_x,resolution_y,resolution_z)
@@ -673,7 +672,7 @@ def plot_active_plane(cube_size: list,cube_origin: list,tolerance: float=1E-4,in
     resolution_x = vector_a/NGX
     resolution_y = vector_b/NGY
     resolution_z = vector_c/NGZ
-    grid_pot, electrons = density_2_grid(vasp_pot,NGX,NGY,NGZ)
+    grid_pot, electrons = density_2_grid(vasp_pot,NGX,NGY,NGZ,Format="VASP")
 
     potential_variance = np.var(grid_pot)
     cutoff_variance = tolerance

diff --git a/macrodensity/tools.py b/macrodensity/tools.py
@@ -59,7 +59,7 @@ def bulk_interstitial_alignment(
     resolution_x = vector_a/NGX
     resolution_y = vector_b/NGY
     resolution_z = vector_c/NGZ
-    grid_pot, electrons = density_2_grid(vasp_pot,NGX,NGY,NGZ)
+    grid_pot, electrons = density_2_grid(vasp_pot,NGX,NGY,NGZ,Format="VASP")
 
     ## GETTING BAND EDGES
     band_extrema = get_band_extrema(outcar)
@@ -145,7 +145,7 @@ def moving_cube(
     resolution_x = vector_a/NGX
     resolution_y = vector_b/NGY
     resolution_z = vector_c/NGZ
-    grid_pot, electrons = density_2_grid(vasp_pot,NGX,NGY,NGZ)
+    grid_pot, electrons = density_2_grid(vasp_pot,NGX,NGY,NGZ,Format="VASP")
     cubes_potential = travelling_volume_average(grid_pot,cube,origin,vector,NGX,NGY,NGZ,magnitude)
     abscissa = vector_2_abscissa(vector,magnitude,resolution_x,resolution_y,resolution_z)
 
@@ -200,7 +200,7 @@ def spherical_average(
     resolution_x = vector_a/NGX
     resolution_y = vector_b/NGY
     resolution_z = vector_c/NGZ
-    grid_pot, electrons = density_2_grid(vasp_pot,NGX,NGY,NGZ)
+    grid_pot, electrons = density_2_grid(vasp_pot,NGX,NGY,NGZ,Format="VASP")
 
     cube = cube_size
     origin = cube_origin