def getDOS(dosFile, rawFile, spin):
"""
Get DOS data from either the data folder or the raw folder.
It's faster if the data is in the data folder,
where it's supposed to be processed.
"""
dos = []
if os.path.isfile(dosFile):
with open(dosFile) as f:
for l in f:
line = l.rstrip()
x = float(line.split()[0])
y = float(line.split()[1])
dos.append([x, y])
else:
dos = nmod.getDOS(rawFile, spin)
return dos
#!/usr/bin/env python
""" Get DOS data and move it to the data folder """
import os
import sys
import inspect
baseLibDir = os.path.join(os.path.realpath(os.path.dirname(inspect.getfile(inspect.currentframe()))), "lib")
sys.path.append(baseLibDir)
# Import own libraries
import nmod
os.chdir(os.path.join("CFMGS", "B2"))
cwd = os.getcwd()
for dirname in sorted(os.listdir("raw")):
filePath = os.path.join(cwd, "raw", dirname, "dos.agr")
nmod.getDOS(filePath, "up")
nmod.getDOS(filePath, "down")
if not os.path.isdir(os.path.join("data", dirname)):
os.makedirs(os.path.join("data", dirname))
os.rename(os.path.join("raw", dirname, "dos_up.txt"), os.path.join("data", dirname, "dos_up.txt"))
os.rename(os.path.join("raw", dirname, "dos_down.txt"), os.path.join("data", dirname, "dos_down.txt"))
