How to use the pyiron.project.Project function in pyiron

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github pyiron / pyiron / tests / vasp / test_vasp_import.py View on Github external
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"))
github pyiron / pyiron / tests / atomistics / job / test_StructureContainer.py View on Github external
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)
github pyiron / pyiron / tests / atomistics / structure / test_periodic_table.py View on Github external
def test_Chemical_Element_to_and_from_hdf_with_None_Parent(self):
        pr = Project(os.path.join(os.path.dirname(os.path.abspath(__file__)), 'test_periodic_table'))
        basis = pr.create_structure(element='Ni', bravais_basis='fcc', lattice_constant=3.7)
        ham = pr.create_job(pr.job_type.Lammps, 'lammps_test_2')
        test_ham = pr.create_job(pr.job_type.Lammps, 'lammps_test_2')
        ham.structure = basis
        ham.to_hdf()
        test_ham.from_hdf()
        self.assertEqual(test_ham['input/structure/species'][0], ham['input/structure/species'][0])
        ham.remove()
github pyiron / pyiron / tests / sphinx / test_base.py View on Github external
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)
github pyiron / pyiron / tests / vasp / test_vasp_import.py View on Github external
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(recursive=True)
        project.remove(enable=True)
github pyiron / pyiron / tests / table / test_datamining.py View on Github external
def setUpClass(cls):
        cls.execution_path = os.path.dirname(os.path.abspath(__file__))
        cls.project = Project(os.path.join(cls.execution_path, "table"))
github pyiron / pyiron / tests / atomistics / job / test_atomistic.py View on Github external
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)
github pyiron / pyiron / tests / interactive / test_sxextoptint.py View on Github external
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(recursive=True)
github pyiron / pyiron / tests / atomistics / job / test_atomistic.py View on Github external
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(recursive=True)
        project.remove(enable=True)
github pyiron / pyiron / pyiron / project.py View on Github external
def copy(self):
        """
        Copy the project object - copying just the Python object but maintaining the same pyiron path

        Returns:
            Project: copy of the project object
        """
        new = Project(path=self.path, user=self.user, sql_query=self.sql_query)
        new._filter = self._filter
        new._inspect_mode = self._inspect_mode
        return new