def write_run(run, run_folder, write_vasprun=False):
os.makedirs(run_folder, exist_ok=True)
incar = Incar.from_dict(run['incar'])
poscar = Poscar.from_dict(run['poscar'])
kpoints = Kpoints.from_dict(run['kpoints'])
energy = run['energy']
files = [
('INCAR', incar),
('KPOINTS', kpoints),
('POSCAR', poscar),
]
for filename, pymg_object in files:
pymg_object.write_file(os.path.join(run_folder, filename))
with open(os.path.join(run_folder, 'energy.txt'), 'w') as f:
f.write(str(energy))
if write_vasprun:
if not os.path.exists(os.path.join(run_folder, 'vasprun.xml')):
print(' Writing Vasprun')
get_file(fs, run['vasprun'], new_file=os.path.join(run_folder, 'vasprun.xml'))
# if (lb_e <= cutoff and ub_e >= cutoff) or (ub_e - lb_e > max_range and lb_e <= cutoff + max_range / 2 and ub_e >= cutoff - max_range / 2):
print('{} {}'.format(material,i))
material_folder = os.path.join(folder, material, str(i))
lb = ts['lb'][i - 1]
ubs = ts['ub'][i-1]
start = mat['start']
final = mat['finals'][i-1]
#Write LB
write_run(start, os.path.join(material_folder, 'start'), write_vasprun=True)
write_run(final, os.path.join(material_folder, 'final'), write_vasprun=True)
write_run(lb, os.path.join(material_folder, 'lb'), write_vasprun=True)
write_run(mat['base'], os.path.join(material_folder, 'base'), write_vasprun=True)
incar = Incar.from_dict(lb['incar'])
incar['IMAGES'] = 1
incar['SPRING'] = 0
incar['LCLIMB'] = False
incar['ISTART'] = 0
incar['ICHARG'] = 2
incar['IOPT'] = 1
incar['IBRION'] = 3
incar['POTIM'] = 0
incar['EDIFFG'] = -0.05
incar['EDIFF'] = 1e-5
incar['NELM'] = 100
incar['NSW'] = 5000
kpoints = Kpoints.from_dict(lb['kpoints'])
potcar = lb['potcar']
