def main():
# ---------- lock
if os.path.isfile('lock_cryspy'):
raise SystemExit('lock_cryspy file exists')
else:
with open('lock_cryspy', 'w') as f:
pass # create vacant file
# ---------- initialize
if not os.path.isfile('cryspy.stat'):
cryspy_init.initialize()
os.remove('lock_cryspy')
raise SystemExit()
# ---------- restart
else:
stat, init_struc_data = cryspy_restart.restart()
# ---------- check point 1
if rin.stop_chkpt == 1:
print('Stop at check point 1')
os.remove('lock_cryspy')
raise SystemExit()
# ---------- check calc files in ./calc_in
select_code.check_calc_files()
# ---------- mkdir work/fin
os.makedirs('work/fin', exist_ok=True)
# ---------- instantiate Ctrl_job class
jobs = Ctrl_job(stat, init_struc_data)
# ---------- check job status
jobs.check_job()
# ---------- handle job
jobs.handle_job()
# ---------- recheck for skip and done
if jobs.id_queueing:
cnt_recheck = 0
while jobs.recheck:
cnt_recheck += 1
jobs.recheck = False # True --> False
print('\n\n recheck {}\n'.format(cnt_recheck))
jobs.check_job()
jobs.handle_job()
if not (jobs.id_queueing or jobs.id_running):
# ---------- next selection or generation
if rin.algo in ['BO', 'LAQA', 'EA']:
jobs.next_sg()
# ---------- for RS
else:
with open('cryspy.out', 'a') as fout:
fout.write('\nDone all structures!\n')
print('Done all structures!')
# ---------- unlock
os.remove('lock_cryspy')
from __future__ import print_function
import os
from CrySPY.BO import BO_init, BO_restart
from CrySPY.interface import select_code
from CrySPY.job import ctrl_job
from CrySPY.IO import pkl_data
from CrySPY.IO import read_input as rin
from CrySPY.LAQA import LAQA_init, LAQA_restart
from CrySPY.start import cryspy_init, cryspy_restart
# ---------- initialize
if not os.path.isfile('cryspy.stat'):
# ------ cryspy_init
stat, init_struc_data, opt_struc_data, rslt_data = cryspy_init.initialize()
if rin.algo == 'RS':
RS_id_data = cryspy_init.RS_init(stat)
elif rin.algo == 'BO':
stat, rslt_data, BO_id_data, BO_data = BO_init.initialize(
stat, init_struc_data, rslt_data)
elif rin.algo == 'LAQA':
stat, LAQA_id_data, LAQA_data = LAQA_init.initialize(
stat, init_struc_data)
if rin.kpt_flag:
kpt_data = cryspy_init.kpt_init()
if rin.energy_step_flag:
energy_step_data = cryspy_init.energy_step_init()
if rin.struc_step_flag:
struc_step_data = cryspy_init.struc_step_init()
if rin.fs_step_flag:
from CrySPY.interface import select_code
from CrySPY.job import ctrl_job
from CrySPY.IO import read_input as rin
from CrySPY.start import cryspy_init, cryspy_restart
# ---------- lock
if os.path.isfile('lock_cryspy'):
raise SystemExit('lock_cryspy file exists')
else:
with open('lock_cryspy', 'w') as f:
pass # create vacant file
# ---------- initialize
if not os.path.isfile('cryspy.stat'):
cryspy_init.initialize()
os.remove('lock_cryspy')
raise SystemExit()
# ---------- restart
else:
stat, init_struc_data = cryspy_restart.restart()
# ---------- check point 1
if rin.stop_chkpt == 1:
print('Stop at check point 1')
os.remove('lock_cryspy')
raise SystemExit()
# ---------- check calc files in ./calc_in
select_code.check_calc_files()