test_structure.py

import os

from express.parsers.structure import StructureParser
from tests.fixtures.data import JVASP_677, SI, SiC, GE
from tests.integration import IntegrationTestBase


class TestStructureParser(IntegrationTestBase):
    def setUp(self):
        super(IntegrationTestBase, self).setUp()

    def tearDown(self):
        super(IntegrationTestBase, self).tearDown()

    @property
    def parser(self):
        manifest = self.getManifest()
        with open(os.path.join(self.rootDir, manifest["structurePath"])) as f:
            kwargs = {
                "structure_string": f.read(),
                "cell_type": manifest.get("cell_type", "original"),
                "structure_format": manifest.get("structureFormat", "poscar"),
            }
            return StructureParser(**kwargs)

    def test_structure_espresso_basis(self):
        self.assertDeepAlmostEqual(self.parser.basis(), SI["basis"], places=2)

    def test_structure_espresso_lattice_bravais(self):
        self.assertDeepAlmostEqual(self.parser.lattice_bravais(), SI["lattice"], places=2)

    def test_structure_vasp_basis(self):
        self.assertDeepAlmostEqual(self.parser.basis(), SI["basis"], places=2)

    def test_structure_vasp_lattice_bravais(self):
        self.assertDeepAlmostEqual(self.parser.lattice_bravais(), SI["lattice"], places=2)

    def test_structure_jarvis_db_entry_basis(self):
        self.assertDeepAlmostEqual(self.parser.basis(), JVASP_677["basis"], places=2)

    def test_structure_jarvis_db_entry_lattice_bravais(self):
        self.assertDeepAlmostEqual(self.parser.lattice_bravais(), JVASP_677["lattice"], places=2)

    def test_structure_pymatgen_core_structure_basis(self):
        self.assertDeepAlmostEqual(self.parser.basis(), GE["basis"], places=2)

    def test_structure_pymatgen_core_structure_lattice_bravais(self):
        self.assertDeepAlmostEqual(self.parser.lattice_bravais(), GE["lattice"], places=2)

    def test_material_vasp_structure_order_of_elements(self):
        self.assertDeepAlmostEqual(self.parser.basis(), SiC["basis"], places=2)