vasprocar 1.1.19.73__tar.gz → 1.1.19.75__tar.gz

{vasprocar-1.1.19.73 → vasprocar-1.1.19.75}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.73
+Version: 1.1.19.75
 Summary: VASProcar is an open-source package written in the Python 3 programming language, which aims to provide an intuitive tool for the post-processing of the output files produced by the DFT VASP/QE codes, through an interactive user interface.
 Home-page: https://doi.org/10.5281/zenodo.6343960
 Download-URL: https://doi.org/10.5281/zenodo.6343960

{vasprocar-1.1.19.73 → vasprocar-1.1.19.75}/setup.py

@@ -6,7 +6,7 @@ from typing import Optional
 
 setup(
     name = "vasprocar",
-    version = "1.1.19.73",
+    version = "1.1.19.75",
     entry_points={'console_scripts': ['vasprocar = vasprocar:main']},
     description = "VASProcar is an open-source package written in the Python 3 programming language, which aims to provide an intuitive tool for the post-processing of the output files produced by the DFT VASP/QE codes, through an interactive user interface.",
     author = "Augusto de Lelis Araujo and Renan da Paixao Maciel", 

{vasprocar-1.1.19.73 → vasprocar-1.1.19.75}/vasprocar/__main__.py

@@ -14,7 +14,7 @@ dir_vasprocar = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_vasprocar}')
 #------------------------
 
-version = '1.1.19.73'
+version = '1.1.19.75'
 VASProcar_name = 'VASProcar version ' + version
 
 url_1 = 'https://pypi.org/project/vasprocar'

{vasprocar-1.1.19.73 → vasprocar-1.1.19.75}/vasprocar/src/_VASP/contribuicao.py

@@ -209,6 +209,9 @@ if (penetration_plot == 1):
        if (dirc_p_length == 1): Coord[i] = ((C1*A1x) + (C2*A2x) + (C3*A3x))*Parametro
        if (dirc_p_length == 2): Coord[i] = ((C1*A1y) + (C2*A2y) + (C3*A3y))*Parametro
        if (dirc_p_length == 3): Coord[i] = ((C1*A1z) + (C2*A2z) + (C3*A3z))*Parametro
+#------------------------------------
+p_max = abs( max(Coord) -min(Coord) )
+#------------------------------------
 
 #######################################################################
 # Obtaining the results from DFT outpout files ########################
@@ -630,8 +633,8 @@ for wp in range(1, (n_procar+1)):
                 #-------------------------------------------------------------------------
                 if ((total != 0) and (penetration_plot == 1) and (len(vector_length) >0)):
                    # if ((bands_sn[Band] == 'sim') and (points_sn[point_k] == 'sim')):
-                   p_length[n_point_k][Band] = max(vector_length) -min(vector_length)
-                #--------------------------------------------------------------------
+                   p_length[n_point_k][Band] = abs( max(vector_length) -min(vector_length) )
+                #---------------------------------------------------------------------------
 
                 if ((bands_sn[Band] == 'sim') and (points_sn[point_k] == 'sim') and (ion_n == ni)):
                    #----------------------------------------
@@ -720,7 +723,52 @@ if (penetration_plot == 1):
    p_file.close()
    #-------------
 
-#----------------------------------------
+
+
+print(" ")
+print ("======== Plotting the penetration length (Matplotlib) ========")
+
+print(" ")
+print(".........................")
+print("..... Wait a moment .....")
+print(".........................")
+
+#======================================================================
+#======================================================================
+# File Structure for Plot via Matplotlib ==============================
+#======================================================================
+#======================================================================   
+
+p_length = np.loadtxt(dir_files + '/output/Contributions/p_length.dat') 
+p_length.shape
+
+x = p_length[:,0]
+
+fig, ax = plt.subplots()
+
+# Plot of Bands =======================================================
+
+for i in range (1,((bands_f -bands_i)+1)):
+    y = p_length[:,i]
+    plt.plot(x, y, color = 'black', linestyle = '-', linewidth = 0.25)
+
+#======================================================================
+
+plt.xlim((x[0], x[(n_procar*nk)-1]))
+plt.ylim((0.0, p_max*(1.05)))
+
+if (Dimensao == 1): plt.xlabel('$2{\pi}/{a}$')
+if (Dimensao == 2): plt.xlabel('${\AA}^{-1}$')
+if (Dimensao == 3): plt.xlabel('${nm}^{-1}$')
+#--------------------------------------------
+plt.ylabel('penetration length (${\AA}$)')
+
+ax.set_box_aspect(1.0/3.0)
+    
+plt.savefig(dir_files + '/output/Contributions/penetration_length.png', dpi = 600, bbox_inches='tight', pad_inches=0)
+# plt.show()
+
+#---------
 print(" ")
 print("====================== Finished ! =======================")
 #-----------------------------------------------------------------

{vasprocar-1.1.19.73 → vasprocar-1.1.19.75}/vasprocar.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.73
+Version: 1.1.19.75
 Summary: VASProcar is an open-source package written in the Python 3 programming language, which aims to provide an intuitive tool for the post-processing of the output files produced by the DFT VASP/QE codes, through an interactive user interface.
 Home-page: https://doi.org/10.5281/zenodo.6343960
 Download-URL: https://doi.org/10.5281/zenodo.6343960