def test_if_cal_finish():
path = r'C:\Users\ccccc\PycharmProjects\Layer_Structure_Caculation\test_may\cluster\x_0\z_-0.106'
job = Job(path)
# job.method = 'avdz_iext1_lmp2'
job.method = 'avdz_lmp2_cc'
finished = Correction.if_cal_finish(job)
print(finished)
def test_read_results():
path = r'C:\Users\ccccc\PycharmProjects\Layer_Structure_Caculation\test_may\cluster\x_0\z_-0.106'
job = Job(path)
job.method = 'avdz_iext1_lmp2'
Res = Correction.Result(job, ll='lmp2')
Res.get_energy()
print(Res.energy, Res.unit)
Res.unit_transform()
print(Res.energy, Res.unit)
def test_read_results():
path = r'C:\Users\ccccc\PycharmProjects\Layer_Structure_Caculation\Test\cluster\x_0\z_0'
job = Job(path)
job.method = 'avtz_iext1_rpa'
Res = Correction.Result(job)
Res.get_energy()
print(Res.energy, Res.unit)
Res.unit_transform()
print(Res.energy, Res.unit)
def get_jobs(path):
path = os.path.join(path, 'cluster')
walks = os.walk(path)
jobs = set()
root_jobs = set()
for root, dirs, files in walks:
if len(files) > 0:
for file in files:
if os.path.splitext(file)[-1] == '.out':
new_job = Job(root)
new_job.method = os.path.splitext(file)[0]
if if_cal_finish(
new_job
) and new_job not in jobs and '20' not in new_job.method:
jobs.add(new_job)
root_jobs.add(Job(root))
# print(new_job)
# print(root)
jobs = list(jobs)
root_jobs = list(root_jobs)
return jobs, root_jobs
def test_CorrectionResults():
path = r'C:\Users\ccccc\PycharmProjects\Layer_Structure_Caculation\Test\cluster\x_2.5\d_int_3.70'
job = Job(path)
job.method = 'avtz_rpa_cc'
CR = Results.CorrectionResult(job)
CR.read_energy()
def test_if_cal_finish():
path = r'C:\Users\ccccc\PycharmProjects\Layer_Structure_Caculation\Test\cluster\x_0\z_0'
job = Job(path)
job.method = 'avdz_rpa_cc'
finished = Correction.if_cal_finish(job)