def submit(jobs):
job_num = len(jobs)
max_paralell = 3
count = 0
submitted_jobs = []
finished_jobs = []
def test_finished(jobs):
nonlocal count
for job in jobs[:]:
if if_cal_finish(job):
finished_jobs.append(job)
rec = job.path
rec += '\n'
rec += 'calculation finished.\n'
rec += '---' * 25
print(rec)
record(job.root_path, rec)
count -= 1
jobs.remove(job)
# test if there is some job which is already finished
for job in jobs[:]:
# print(job)
if if_cal_finish(job):
finished_jobs.append(job)
jobs.remove(job)
# submit and detect statu of jobs
j = 0
while True:
test_finished(submitted_jobs)
if len(finished_jobs) == job_num and len(submitted_jobs) == 0:
break
else:
if count < max_paralell and len(jobs) != 0:
new_job = jobs.pop()
os.chdir(new_job.path)
rename_file(new_job.path, 'hf.out')
rename_file(new_job.path, 'fort.9')
out = submit_hf1_job()
count += 1
submitted_jobs.append(new_job)
rec = new_job.path + '\n'
rec += 'job submitted.'
rec += '\n' + out + '\n'
rec += '---' * 25
record(new_job.root_path, rec)
print(rec)
else:
time.sleep(500)
j += 1
if j > 35:
rec = 'noting changes...'
record(submitted_jobs[0].root_path, rec)
j = 0
continue
return finished_jobs
def test_read_all_results():
path = 'C:\\Users\\ccccc\\Documents\\Theoritische Chemie\\Masterarbeit\\test\\hf_1'
walks = os.walk(path)
jobs = []
for root, dirs, files in walks:
if 'hf.out' in files:
job = Job(root)
if if_cal_finish(job):
jobs.append(job)
read_all_results_hf1(jobs, init_dist=3.1)
def get_jobs(path):
path = os.path.join(path, 'hf1')
walks = os.walk(path)
jobs = []
for root, dirs, files in walks:
if ('hf.out' in files) and ('fort.9' in files):
new_path = root
new_job = Job(new_path)
if if_cal_finish(new_job):
jobs.append(new_job)
return jobs
def test_finished(jobs):
nonlocal count
for job in jobs[:]:
if if_cal_finish(job):
finished_jobs.append(job)
rec = job.path
rec += '\n'
rec += 'calculation finished.\n'
rec += '---' * 25
print(rec)
record(job.root_path, rec)
count -= 1
jobs.remove(job)
def test_if_finished():
path = r'C:\Users\ccccc\Documents\Theoritische Chemie\Masterarbeit\test\hf_1\x_-0.150\z_-0.106'
job = Job(path)
res = if_cal_finish(job)
print(res)