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#!/usr/bin/env python3
""" Program that edits the database in order to requeue a candidate in
case the relaxation went wrong. """
from ase.ga.data import DataConnection
from optparse import OptionParser
try:
input = raw_input # Python 2+3 compatibility
except NameError:
pass
parser = OptionParser(
description='Show which structures are queued, but not done')
parser.add_option('-f', '--db-file',
default='ga_db.sql',
help='Location of the SQLite DB file')
parser.add_option('-r', '--remove-all',
default='No')
opt, args = parser.parse_args()
db_file = opt.db_file
dc = DataConnection(db_file)
l = dc.get_all_candidates_in_queue()
s = 'h'
while s.find('Q') == -1 and len(l) > 0:
for s in l:
print('Queued but not done: %d' % int(s))
if opt.remove_all == 'Yes':
s = ''
for ni in l:
s += '%d ' % ni
else:
s = input('Choose which you want to requeue or type Q to quit: ')
if s.find('Q') != -1:
exit()
iline = s.split()
for i in iline:
i = int(i.strip())
assert i in l, 'Not a valid ID'
dc.remove_from_queue(i)
print('Structure removed from queue %d' % i)
if opt.remove_all == 'Yes':
exit()
l = dc.get_all_candidates_in_queue()
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