def run(customer_list): # Sort the customers by arrival time customer_list.sort(key=lambda tup: tup[0]); customers = [] for (time, customer) in customer_list: customers.append(customer) successful_customers = flow.run(customers) licenses = [] for customer in successful_customers: licenses.append(customer.uae_license) return licenses
def vc_relax(job):
converged = False
for e_cut in [160, 40, 60, 80, 100, 150, 200, 250, 300, 400, 500]:
print('Attempting ecut={}'.format(e_cut))
infile = create_infile(job, 'vc-relax', e_cut)
cmd = '{} < {} > {}'.format(PWX, infile, job.fn('vc-relax.out'))
subprocess.check_call(cmd, shell=True)
with open(job.fn('vc-relax.out')) as outfile:
for line in outfile:
if (line.startwith('!')):
converged = True
break
if (converged):
job.document['ecut'] = e_cut
break
else:
raise RuntimeError('Did not converge for ecut values!')
def scf(job):
infile = create_infile(job, 'scf', job.document['ecut'])
print(job.fn('scf.out'))
subprocess.check_call('{} < {} > {}'.format(PWX, infile,
job.fn('scf.out')),
shell=True)
if __name__ == "__main__":
import flow
flow.run()