def test_aims_agent_aimsout(self):
kwargs = self.required.copy()
kwargs['job_name'] = 'aimsout'
aimsout = 'aims.out'
R = aims.Aims(job_dir=self.tmpdir,
check_consistency=False,
aims_outfile = aimsout,
**kwargs)
self.assertEquals(R._tp_aimsout(), aimsout)
def test_aims_agent_with_dryrun(self):
kwargs = self.required.copy()
kwargs['job_name'] = 'writefiles'
R = aims.Aims(job_dir=self.tmpdir,
check_consistency=False,
**kwargs)
R.submit()
supermucfile = os.path.isfile(os.path.join(self.tmpdir,
'job.'+kwargs['job_name']+'.supermuc'))
self.assertTrue(supermucfile)
def test_aims_consistency_check_with_files(self):
geomfile_path = os.path.join(self.tmpdir, 'geometry.in')
controlfile_path = os.path.join(self.tmpdir, 'control.in')
open(geomfile_path, 'w').close()
with open(controlfile_path, 'w') as f:
f.write('walltime')
kwargs = self.required.copy()
kwargs['job_name'] = 'consistency'
kwargs['program'] = 'ls'
R = aims.Aims(job_dir=self.tmpdir,
check_consistency=True,
**kwargs)
R.submit()
def test_aims_consistency_check_with_files_adds_walltime(self):
geomfile_path = os.path.join(self.tmpdir, 'geometry.in')
controlfile_path = os.path.join(self.tmpdir, 'control.in')
open(geomfile_path, 'w').close()
open(controlfile_path, 'w').close()
kwargs = self.required.copy()
kwargs['job_name'] = 'consistency_walltime'
kwargs['program'] = 'ls'
R = aims.Aims(job_dir=self.tmpdir,
check_consistency=True,
**kwargs)
R.submit()
walltime = False
print(controlfile_path)
for line in open(controlfile_path, 'r'):
if 'walltime' in line:
walltime = True
break
self.assertTrue(walltime)
def test_aims_consistency_check_raises_warning(self):
with self.assertRaises(Warning):
R = aims.Aims(job_dir=self.tmpdir,
check_consistency=True,
**self.required)
R.submit()