def vasp_run(n, des):
#allows to run vasp several times, here fireworks can be used
#n - number of attempts
#des - description of run
for i in range(n): # max three attempts
out = runBash(vasprun_command)
printlog(des, 'attempt', i, 'out is', out)
cl = CalculationVasp(output='OUTCAR')
out = cl.read_results(show='fo')
printlog('Results are', imp='y')
printlog(out, imp='y')
status = check(cl)
if status == 0:
break
else:
if os.path.exists('CONTCAR'):
copyfile('CONTCAR', 'POSCAR')
else:
printlog(
'No CONTCAR was found. No further attempts to run VASP',
imp='y')
break
return cl
vasprun_command = params.get('vasp_run') or 'vasp'
images = params.get('images') or 3 # number of images
mode = params.get('mode') or 'inherit' # number of images
printlog('Choosing mode', mode, imp='y')
if mode == 'independent':
if 1:
"""1. Calculate (relax) initial and final positions """
cl1 = vasp_step(1, 'Start position', 1)
cl2 = vasp_step(2, 'End position', 1)
else:
cl1 = CalculationVasp(output='1.OUTCAR')
cl1.read_results(show='fo')
cl2 = CalculationVasp(output='2.OUTCAR')
cl2.read_results(show='fo')
"""2. Create intermediate steps"""
interpolate(cl1.end, cl2.end, images, 3)
printlog('Interpolation was successful!\n', imp='y')
"""3. Calculate energies of intermediate steps"""
update_incar(parameter='NSW', value=0, run=1, write=0)
for v in range(3, 3 + images):
vasp_step(v, 'Intermediate position' + str(v), 1)
elif mode == 'inherit':
#from initial to last