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 setUpClass(cls):
cls.execution_path = os.path.dirname(os.path.abspath(__file__))
cls.project = Project(os.path.join(cls.execution_path, "test_job"))
cls.job = AtomisticGenericJob(
project=ProjectHDFio(project=cls.project, file_name="test_job"),
job_name="test_job",
)
cls.job.structure = CrystalStructure(element="Al",
bravais_basis="fcc",
lattice_constants=4).repeat(4)
def setUpClass(cls):
cls.file_location = os.path.dirname(os.path.abspath(__file__))
cls.project = Project(
os.path.join(cls.file_location, "../static/sphinx"))
pt = PeriodicTable()
pt.add_element(parent_element="Fe", new_element="Fe_up", spin="0.5")
Fe_up = pt.element("Fe_up")
cls.basis = Atoms(
elements=[Fe_up, Fe_up],
scaled_positions=[[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]],
cell=2.6 * np.eye(3),
)
cls.sphinx = cls.project.create_job("Sphinx", "job_sphinx")
cls.sphinx_band_structure = cls.project.create_job(
"Sphinx", "sphinx_test_bs")
cls.sphinx_2_3 = cls.project.create_job("Sphinx", "sphinx_test_2_3")
cls.sphinx_2_5 = cls.project.create_job("Sphinx", "sphinx_test_2_5")
cls.sphinx_aborted = cls.project.create_job("Sphinx",
"sphinx_test_aborted")
cls.sphinx.structure = cls.basis
cls.sphinx.fix_spin_constraint = True
cls.sphinx_band_structure.structure = cls.project.create_structure(
"Fe", "bcc", 2.81)
cls.sphinx_band_structure.structure = cls.sphinx_band_structure.structure.create_line_mode_structure(
)
cls.sphinx_2_3.structure = Atoms(
elements=["Fe", "Fe"],
scaled_positions=[[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]],
cell=2.6 * np.eye(3),
)
cls.sphinx_2_5.structure = Atoms(
elements=["Fe", "Ni"],
scaled_positions=[[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]],
cell=2.83 * np.eye(3),
)
cls.sphinx_2_5.structure.set_initial_magnetic_moments([2, 2])
cls.sphinx_aborted.structure = Atoms(
elements=32 * ["Fe"],
scaled_positions=np.arange(32 * 3).reshape(-1, 3) / (32 * 3),
cell=3.5 * np.eye(3),
)
cls.sphinx_aborted.status.aborted = True
cls.current_dir = os.path.abspath(os.getcwd())
cls.sphinx._create_working_directory()
cls.sphinx_2_3._create_working_directory()
cls.sphinx.input["VaspPot"] = False
cls.sphinx.structure.add_tag(selective_dynamics=(True, True, True))
cls.sphinx.structure.selective_dynamics[1] = (False, False, False)
cls.sphinx.load_default_groups()
cls.sphinx.fix_symmetry = False
cls.sphinx.write_input()
cls.sphinx_2_3.to_hdf()
cls.sphinx_2_3.decompress()
cls.sphinx_2_5.decompress()
cls.sphinx_2_5.collect_output()
def setUpClass(cls):
cls.file_location = os.path.dirname(os.path.abspath(__file__))
cls.project = Project(
os.path.join(cls.file_location, "../static/sxextopt"))
cls.basis = cls.project.create_structure("Fe", "bcc", 2.8)
job = cls.project.create_job(cls.project.job_type.AtomisticExampleJob,
"job_single")
job.server.run_mode.interactive = True
job.structure = cls.basis
cls.sxextoptint = cls.project.create_job("SxExtOptInteractive",
"job_sxextopt")
cls.sxextoptint.ref_job = job
def setUpClass(cls):
cls.file_location = os.path.dirname(os.path.abspath(__file__))
cls.project = Project(os.path.join(cls.file_location, "../static/sphinx"))
cls.sphinx = cls.project.create_job("Sphinx", "job_sphinx")
cls.sphinx.structure = Atoms(elements=['Fe']*2, scaled_positions=[3*[0.0], 3*[0.5]], cell=2.6*np.eye(3))
cls.sphinx.structure.set_initial_magnetic_moments(np.ones(2))
cls.current_dir = os.path.abspath(os.getcwd())
cls.sphinx._create_working_directory()
cls.sphinx.input["VaspPot"] = False
cls.sphinx.load_default_groups()
cls.sphinx.write_input()
cls.sphinx.version = "2.6.1"
cls.sphinx.server.run_mode.interactive = True
def setUpClass(cls):
cls.lattice_constant = 3.5
cls.file_location = os.path.dirname(os.path.abspath(__file__))
cls.project = Project(
os.path.join(cls.file_location, "structure_testing"))
cls.basis = cls.project.create_structure(
element="Fe",
bravais_basis="fcc",
lattice_constant=cls.lattice_constant)
cls.structure_container = cls.project.create_job(
cls.project.job_type.StructureContainer, "structure_container")
cls.structure_container.structure = cls.basis
cls.structure_container.run()
def setUpClass(cls):
cls.file_location = os.path.dirname(os.path.abspath(__file__))
cls.project = Project(os.path.join(cls.file_location, "test_sqs"))
cls.project.remove_jobs_silently(recursive=True)
def setUpClass(cls):
cls.file_location = os.path.dirname(os.path.abspath(__file__))
cls.project = Project(
os.path.join(cls.file_location, "../static/minim"))
def tearDownClass(cls):
cls.execution_path = os.path.dirname(os.path.abspath(__file__))
project = Project(os.path.join(cls.execution_path, "test_job"))
project.remove_jobs_silently(recursive=True)
project.remove(enable=True)
def tearDownClass(cls):
file_location = os.path.dirname(os.path.abspath(__file__))
project = Project(os.path.join(file_location, "structure_testing"))
ham = project.load(project.get_job_ids()[0])
ham.remove()
project.remove(enable=True)
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):
cls.art = ARTInteractive(art_id=0, direction=[1, 0, 0])
cls.file_location = os.path.dirname(os.path.abspath(__file__))
cls.project = Project(os.path.join(cls.file_location, 'art'))
def tearDownClass(cls):
cls.file_location = os.path.dirname(os.path.abspath(__file__))
cls.project = Project(os.path.join(cls.file_location, 'qn'))
cls.project.remove_jobs_silently(recursive=True)
cls.project.remove(enable=True)
def tearDownClass(cls):
file_location = os.path.dirname(os.path.abspath(__file__))
project = Project(
os.path.join(file_location, "testing_serial_non_modal"))
project.remove(enable=True, enforce=True)
def setUpClass(cls):
cls.file_location = os.path.dirname(os.path.abspath(__file__))
cls.project = Project(
os.path.join(cls.file_location, "vasp_import_testing"))
def setUpClass(cls):
cls.execution_path = os.path.dirname(os.path.abspath(__file__))
cls.project = Project(os.path.join(cls.execution_path, "table"))
cls.project.create_table()
def tearDownClass(cls):
cls.file_location = os.path.dirname(os.path.abspath(__file__))
project = Project(
os.path.join(cls.file_location, "vasp_import_testing"))
project.remove_jobs_silently(recursive=True)
project.remove(enable=True)
def setUpClass(cls):
cls.file_location = os.path.dirname(os.path.abspath(__file__))
cls.project = Project(os.path.join(cls.file_location, 'qn'))
def tearDownClass(cls):
cls.file_location = os.path.dirname(os.path.abspath(__file__))
cls.project = Project(
os.path.join(cls.file_location, "../static/sxextopt"))
cls.project.remove_jobs_silently(recursive=True)