def ParseOUTCAR(OUTCAR):
outcar = outputs.Outcar(OUTCAR)
run_stats = outcar.run_stats
with open(OUTCAR, 'r') as f:
version = f.readline()
f.readline()
plat = re.findall('\s+(\w+)\s+', f.readline())[1]
return run_stats, version, plat, outcar
def ParseOUTCAR(OUTCAR):
outcar = outputs.Outcar(OUTCAR)
run_stats = outcar.run_stats
with open(OUTCAR, 'r') as f:
version = f.readline()
f.readline()
plat = re.findall('\s+(\w+)\s+', f.readline())[1]
# LOOP+ 画图部分的数据, 得到一个list， 里面是 元祖数据， 一个元祖包括两个字符串， 第一个数据是CPU Time ， 第二个是 real time 。 类型是字符串，还需要转换为 float
cpuTime = re.findall('LOOP\+.+([0-9].+\.[0-9]+).+([0-9].+\.[0-9]+)',
f.read())
# 将cpuTime 中 String 转换为 Float
cputime = []
realtime = []
for i in list(map(list, cpuTime)):
cputime.append(float(i[0]))
realtime.append(float(i[1]))
return run_stats, version, plat, cputime, realtime
masterdir = os.getcwd()
z_list = []
for f_master in fname:
E0 = [] # the list of energies
m = re.search('verticals', f_master)
iend = m.span()[0]
pattern = f_master[0:iend]
for f in fname_all:
subdir = vasp_dir + f
if f[0:len(pattern)] == pattern:
os.chdir(os.getcwd() + subdir)
print(os.getcwd())
if os.path.exists("OUTCAR"):
outcar = outputs.Outcar("OUTCAR")
if outcar.final_energy is not None:
E0.append(outcar.final_energy)
os.chdir(masterdir)
if len(E0) == nz: # if the run is finished
print(E0)
E_list = E0 - np.min(E0)
#ind = np.argmin(E0)
#zmin_tmp = z[ind]
# popt,pcov = curve_fit(func,z,E_list,bounds=([0,zmin_tmp-0.07,0],[0.05,zmin_tmp+0.07,1]),p0=(0.01,zmin_tmp,0))
zarr = np.linspace(np.min(z), np.max(z), 500)
p = np.polyfit(z, E_list, 10)
print(p)
fit = np.poly1d(p)
earr = fit(zarr)