Automatic high symmetry points from KPOINTS

README.md

@@ -67,6 +67,8 @@ v3.3 Mar 19, 2019 -- Added band unfolder.
 
 v3.4 May 21, 2019 -- Bug fixes for plotting and added capability to plot meta-GGA 
 
+v3.5 May 22, 2019 -- added automatic high symmetry point labeling from KPOINTS file
+
 Dependencies
 ------------
 matplotlib <br />

changelog.txt

@@ -30,3 +30,5 @@ v3.2 Nov 26, 2018 -- Moved project to romerogroup.
 v3.3 Mar 19, 2019 -- Added band unfolder.
 
 v3.4 May 21, 2019 -- Bug fixes for plotting and added capability to plot meta-GGA 
+
+v3.5 May 22, 2019 -- added automatic high symmetry point labeling from KPOINTS file

pyprocar/__init__.py

@@ -1,9 +1,9 @@
 __author__="Francisco Munoz,Aldo Romero,Sobhit Singh,Uthpala Herath,Pedram Tavadze,Eric Bousquet,Xu He"
 __copyright__ = "Copyright 2019"
-__version__ = "3.4"
+__version__ = "3.5"
 __email__ = "[email protected]/[email protected]/[email protected]/[email protected]"
 __status__ = "Development"
-__date__ ="May 21, 2019"
+__date__ ="May 22, 2019"
 
 # Copyright (C) 2019 Francisco Munoz,Aldo Romero,Sobhit Singh,Uthpala Herath,Pedram Tavadze,Eric Bousquet,Xu He
 #

pyprocar/scriptBandsplot.py

@@ -10,7 +10,7 @@
 
 
 
-def bandsplot(file,mode='scatter',color='blue',abinit_output=None,spin='0',atoms=None,orbitals=None,fermi=None,elimit=None,mask=None,markersize=0.02,cmap='jet',vmax=None,vmin=None,grid=True,marker='o',permissive=False,human=False,savefig=None,kticks=None,knames=None,title=None,outcar=None):
+def bandsplot(file,mode='scatter',color='blue',abinit_output=None,spin='0',atoms=None,orbitals=None,fermi=None,elimit=None,mask=None,markersize=0.02,cmap='jet',vmax=None,vmin=None,grid=True,marker='o',permissive=False,human=False,savefig=None,kticks=None,knames=None,title=None,outcar=None,kpointsfile=None):
   #First handling the options, to get feedback to the user and check
   #that the input makes sense.
   #It is quite long
@@ -38,6 +38,9 @@ def bandsplot(file,mode='scatter',color='blue',abinit_output=None,spin='0',atoms
     print("The zero of energy is arbitrary\n")
     fermi = 0
 
+  if kpointsfile is None:
+    print("No KPOINTS file present. Please set knames and kticks manually.")  
+
 
 ###################reading abinit output (added by uthpala) ##########################
 
@@ -73,19 +76,56 @@ def bandsplot(file,mode='scatter',color='blue',abinit_output=None,spin='0',atoms
   if human is not None:
     print("human         : ", human)
   print("Savefig       : ", savefig)
-  print("kticks        : ", kticks)
-  print("knames        : ", knames)
+  if kpointsfile is None:
+    print("kticks        : ", kticks)
+    print("knames        : ", knames)
   print("title         : ", title)
 
   print("outcar        : ", outcar)
 
-  #If ticks and names are given we should use them#
+
+  #If KPOINTS file is given:
+  if kpointsfile is not None:
+    #Getting the high symmetry point names from KPOINTS file
+    f = open(kpointsfile)
+    KPread = f.read()
+    f.close()
+
+    KPmatrix = re.findall('reciprocal[\s\S]*',KPread)
+    tick_labels = np.array(re.findall('!\s(.*)',KPmatrix[0]))
+    knames=[]
+    knames=[tick_labels[0]]
+
+    for i in range(len(tick_labels)-1):
+      if tick_labels[i] !=tick_labels[i+1]:
+        knames.append(tick_labels[i+1])
+
+    knames = [str("$"+latx+"$") for latx in knames] 
+
+    #getting the number of grid points from the KPOINTS file
+    f2 = open(kpointsfile)
+    KPreadlines = f2.readlines()
+    f2.close()
+    numgridpoints = int(KPreadlines[1].split()[0])
+
+    kticks=[0]
+    gridpoint=0
+    for kt in range(len(knames)-1):
+      gridpoint=gridpoint+numgridpoints
+      kticks.append(gridpoint-1)
+    print("knames        : ", knames)
+    print("kticks        : ", kticks)  
+
+
+  #If ticks and names are given by user manually:
   if kticks is not None and knames is not None:
     ticks = list(zip(kticks,knames))
   elif kticks is not None:
     ticks = list(zip(kticks,kticks))
   else:
     ticks = None
+
+
 
   #The spin argument should be a number (index of an array), or
   #'st'. In the last case it will be handled separately (later)

pyprocar/scriptCompareBands.py

@@ -9,7 +9,7 @@
 
 
 
-def bandscompare(file,file2,mode='plain',abinit_output=None,abinit_output2=None,spin='0',spin2='0',atoms=None,atoms2=None,orbitals=None,orbitals2=None,fermi=None,fermi2=None,elimit=None,mask=None,markersize=0.02,markersize2=0.02,cmap='jet',vmax=None,vmin=None,vmax2=None,vmin2=None,grid=True,marker=',',marker2=',',permissive=False,human=False,savefig=None,kticks=None,knames=None,title=None,outcar=None,outcar2=None,color='r',color2='g',legend='PROCAR1',legend2='PROCAR2'):
+def bandscompare(file,file2,mode='plain',abinit_output=None,abinit_output2=None,spin='0',spin2='0',atoms=None,atoms2=None,orbitals=None,orbitals2=None,fermi=None,fermi2=None,elimit=None,mask=None,markersize=0.02,markersize2=0.02,cmap='jet',vmax=None,vmin=None,vmax2=None,vmin2=None,grid=True,marker=',',marker2=',',permissive=False,human=False,savefig=None,kticks=None,knames=None,title=None,outcar=None,outcar2=None,color='r',color2='g',legend='PROCAR1',legend2='PROCAR2',kpointsfile=None):
   #First handling the options, to get feedback to the user and check
   #that the input makes sense.
   #It is quite long
@@ -55,6 +55,9 @@ def bandscompare(file,file2,mode='plain',abinit_output=None,abinit_output2=None,
     print("The zero of energy is arbitrary\n")
     fermi2 = 0
 
+  if kpointsfile is None:
+    print("No KPOINTS file present. Please set knames and kticks manually.")    
+
 
 ###################reading abinit output (added by uthpala) ##########################
 
@@ -106,16 +109,50 @@ def bandscompare(file,file2,mode='plain',abinit_output=None,abinit_output2=None,
     print("human          : ", human)
   print("Savefig         : ", savefig)
   print("kticks          : ", kticks)
-  print("knames          : ", knames)
-  print("title           : ", title)
+  if kpointsfile is None:
+    print("knames          : ", knames)
+    print("title           : ", title)
 
   print("outcar #1       : ", outcar)
   print("outcar #2       : ", outcar2)
 
   print("legend #1       : ",legend)
   print("legend #2       : ",legend2)
 
-  #If ticks and names are given we should use them#
+#If KPOINTS file is given:
+  if kpointsfile is not None:
+    #Getting the high symmetry point names from KPOINTS file
+    f = open(kpointsfile)
+    KPread = f.read()
+    f.close()
+
+    KPmatrix = re.findall('reciprocal[\s\S]*',KPread)
+    tick_labels = np.array(re.findall('!\s(.*)',KPmatrix[0]))
+    knames=[]
+    knames=[tick_labels[0]]
+
+    for i in range(len(tick_labels)-1):
+      if tick_labels[i] !=tick_labels[i+1]:
+        knames.append(tick_labels[i+1])
+
+    knames = [str("$"+latx+"$") for latx in knames] 
+
+    #getting the number of grid points from the KPOINTS file
+    f2 = open(kpointsfile)
+    KPreadlines = f2.readlines()
+    f2.close()
+    numgridpoints = int(KPreadlines[1].split()[0])
+
+    kticks=[0]
+    gridpoint=0
+    for kt in range(len(knames)-1):
+      gridpoint=gridpoint+numgridpoints
+      kticks.append(gridpoint-1)
+    print("knames        : ", knames)
+    print("kticks        : ", kticks)  
+
+
+  #If ticks and names are given by user manually:
   if kticks is not None and knames is not None:
     ticks = list(zip(kticks,knames))
   elif kticks is not None:

setup.py

@@ -7,7 +7,7 @@
     author='Francisco Munoz,Aldo Romero,Sobhit Singh,Uthpala Herath,Pedram Tavadze,Eric Bousquet,Xu He',
     author_email='[email protected],[email protected],[email protected],[email protected],[email protected],[email protected],[email protected]',
     url='https://github.com/romerogroup/pyprocar',
-    download_url='https://github.com/romerogroup/pyprocar/archive/3.4.tar.gz',
+    download_url='https://github.com/romerogroup/pyprocar/archive/3.5.tar.gz',
     packages=['pyprocar', 
               'pyprocar.utilsprocar',
               'pyprocar.fermisurface',