def cycle(filename="19.json",
start=-1.10,
stop=-1.80,
step=0.05,
atom=1,
position=2,
baselabel='xx'):
cnt = 0
with open(filename) as fh:
b = fh.read()
d = json.loads(b)
status = start
while status >= stop:
d['xyz'][atom][position] = status
pprint(d['xyz'])
label = str(status).replace('-', '')
label = label.replace('.', '_')
label = label[:6]
print("this step: {}".format(status))
x = execution(d)
x.run(baselabel + label)
cnt += 1
status = step
print("cycle() completed with {} executions.".format(cnt))
'''
import json
from auto import execution, frange
from pprint import pprint as p
import gpaw
inFile = '01.json'
with open(inFile, 'rb') as f:
j = json.loads(f.read())
p(j)
for _s in frange(2.38, 2.65, 0.01):
j['xyz'][3] = ['C', _s, 0.0, 0.0]
x = execution(j)
p(x.inp)
p(x.gpts)
try:
x.run(str(_s))
p(x.atoms.get_forces())
except gpaw.KohnShamConvergenceError:
pass
## EOF ##
