def __init__(self): self.lines = openfile("KPOINTS") self.head() self.getdata()
def __init__(self): self.lines = openfile("PROCAR") self.head() self.getdata()
#!/usr/bin/python from file.openfile import openfile lines = openfile("CONTCAR") natoms = sum([int(e) for e in lines[6].split()]) print "TOTAL ATOM NUMBER: ", natoms lines = openfile("OSZICAR") for line in lines: item = line.split() if item[1]=="F=": energy = float(item[4]) print "TOTAL ENERGY: ", energy print "ENERGY PER ATOM: ", energy/natoms
def __init__(self): self.lines = openfile("EIGENVAL") self.head() self.getdata()