def setUpClass(cls):
state.update({
'resource_paths':
os.path.join(os.path.dirname(os.path.abspath(__file__)),
"../static")
})
cls.execution_path = os.path.dirname(os.path.abspath(__file__))
cls.project = Project(os.path.join(cls.execution_path, "test_vasp"))
cls.job = cls.project.create_job("Vasp", "trial")
cls.job_spin = cls.project.create_job("Vasp", "spin")
cls.job_spin.structure = CrystalStructure("Fe",
BravaisBasis="bcc",
a=2.83)
cls.job_spin.structure = cls.job_spin.structure.repeat(2)
cls.job_spin.structure[2] = "Se"
cls.job_spin.structure[3] = "O"
cls.job_metadyn = cls.project.create_job("VaspMetadyn",
"trial_metadyn")
cls.job_complete = Vasp(
project=ProjectHDFio(project=cls.project,
file_name="vasp_complete"),
job_name="vasp_complete",
)
poscar_file = posixpath.join(
cls.execution_path,
"../static/vasp_test_files/full_job_sample/POSCAR")
cls.job_complete.structure = read_atoms(poscar_file,
species_from_potcar=True)
poscar_file = posixpath.join(
cls.execution_path,
"../static/vasp_test_files/poscar_samples/POSCAR_metadyn")
cls.job_metadyn.structure = read_atoms(poscar_file)
def test_deleted_jobs_jobstatus(self):
state.update(config_dict={"disable_database": True})
job = self.project.create.job.ScriptJob("test")
job.script_path = __file__
job.server.run_mode.manual = True
job.run()
os.remove(job.project_hdf5.file_name)
df = self.project.job_table()
self.assertEqual(len(df), 1)
self.assertEqual(df.status.values[0], None)
def tearDownClass(cls):
cls.execution_path = os.path.dirname(os.path.abspath(__file__))
project = Project(os.path.join(cls.execution_path, "test_calphy"))
project.remove_jobs(silently=True, recursive=True)
project.remove(enable=True)
filepath = os.path.join(os.path.dirname(os.path.abspath(__file__)),
"../static/")
out_project = Project(os.path.join(filepath, "test_files"))
out_project.remove_jobs(silently=True, recursive=True)
out_project.remove(enable=True)
state.update()
def setUpClass(cls):
state.update({
"resource_paths":
os.path.join(os.path.dirname(os.path.abspath(__file__)),
"../static/calphy_test_files")
})
cls.execution_path = os.path.dirname(os.path.abspath(__file__))
# cls.file_location = os.path.dirname(os.path.abspath(__file__))
cls.project = Project(os.path.join(cls.execution_path, "test_calphy"))
cls.job = Calphy(
project=ProjectHDFio(project=cls.project, file_name="test_calphy"),
job_name="test_calphy",
)
filepath = os.path.join(os.path.dirname(os.path.abspath(__file__)),
"../static/")
cls.output_project = Project(os.path.join(filepath, "test_files"))
def tearDownClass(cls) -> None:
state.update()
def setUpClass(cls):
state.update({
'resource_paths':
os.path.join(os.path.dirname(os.path.abspath(__file__)),
"../../static")
})
def tearDownClass(cls):
state.update()
super().tearDownClass()
def setUpClass(cls):
super().setUpClass()
state.update(config_dict={"disable_database": True})
def tearDownClass(cls):
cls.execution_path = os.path.dirname(os.path.abspath(__file__))
project = Project(os.path.join(cls.execution_path, "test_vasp"))
project.remove_jobs_silently(recursive=True)
project.remove(enable=True)
state.update()
def setUpClass(cls):
super().setUpClass()
cls.execution_path = os.path.dirname(os.path.abspath(__file__))
state.update({'resource_paths': os.path.join(os.path.dirname(os.path.abspath(__file__)), "../static")})