Added tests from old parser

Fix pipeline

pyproject.toml

@@ -22,7 +22,7 @@ classifiers = [
     "License :: OSI Approved :: Apache Software License",
 ]
 dependencies = [
-    "nomad-lab>=1.2.2dev578",
+    "nomad-lab@git+https://github.com/nomad-coe/nomad.git@develop",
     "nomad-schema-plugin-simulation-workflow@git+https://github.com/nomad-coe/nomad-schema-plugin-simulation-workflow.git@develop",
     "nomad-schema-plugin-run@git+https://github.com/nomad-coe/nomad-schema-plugin-run.git@develop",
     "nomad-schema-plugin-simulation-data@git+https://github.com/nomad-coe/nomad-schema-plugin-simulation-data.git@develop",

tests/test_parser.py

@@ -40,4 +40,61 @@ def test_single_point_La2CuO4(parser):
         archive,
         None,
     )
-    sec_run = archive.run[-1]
+    sec_run = archive.run[-1]
+    sec_program = sec_run.program
+    assert sec_program.name == 'Wannier90'
+    assert sec_program.version == '3.1.0'
+
+    assert len(sec_run.system) == 1
+    sec_system = sec_run.system[-1]
+    assert sec_system.atoms.labels[-1] == 'O'
+    assert (sec_system.atoms.positions[2].magnitude == np.array([0.0, 0.0, 0.0])).all()
+    assert sec_system.atoms.lattice_vectors[0][0].magnitude == approx(-1.909145e-10)
+    assert sec_system.atoms.periodic == [True, True, True]
+    assert sec_system.m_xpath('atoms_group')
+    assert len(sec_system.atoms_group) == 1
+    assert sec_system.atoms_group[-1].label == 'projection'
+    assert sec_system.atoms_group[-1].type == 'active_orbitals'
+    assert sec_system.atoms_group[-1].index == 0
+    assert sec_system.atoms_group[-1].atom_indices[0] == 2
+
+    assert len(sec_run.method) == 1
+    sec_method = sec_run.method[-1]
+    assert sec_method.k_mesh.n_points == 343
+    assert (
+        sec_method.k_mesh.points[303] == np.array([0.85714, 0.14286, 0.28571])
+    ).all()
+    assert (sec_method.k_mesh.grid == np.array([7, 7, 7])).all()
+    sec_wannier = sec_method.tb.wannier
+    assert sec_wannier.n_projected_orbitals == 1
+    assert sec_wannier.n_bands == 5
+    assert sec_wannier.is_maximally_localized is True
+    assert sec_method.atom_parameters[-1].n_orbitals == 1
+    assert sec_method.atom_parameters[-1].orbitals[0] == 'dx2-y2'
+
+    # Band tests
+    assert len(sec_run.calculation) == 1
+    sec_scc = sec_run.calculation[-1]
+    assert len(sec_scc.band_structure_electronic[0].segment) == 4
+    assert sec_scc.band_structure_electronic[0].segment[0].n_kpoints == 100
+    assert sec_scc.band_structure_electronic[0].segment[0].n_kpoints == len(
+        sec_scc.band_structure_electronic[0].segment[0].energies[0]
+    )
+    assert sec_scc.energy.fermi == sec_scc.band_structure_electronic[0].energy_fermi
+    assert sec_scc.band_structure_electronic[0].energy_fermi.to(
+        'eV'
+    ).magnitude == approx(12.895622)
+    # DOS tests
+    sec_dos = sec_scc.dos_electronic
+    assert len(sec_dos) == 1
+    assert sec_dos[0].n_energies == 692
+    assert sec_dos[0].n_energies == len(sec_dos[0].energies)
+    assert len(sec_dos[0].total[0].value) == sec_dos[0].n_energies
+    # x_wannier90 tests
+    sec_hoppings = sec_scc.hopping_matrix[0]
+    assert sec_hoppings.n_wigner_seitz_points == 397
+    assert sec_hoppings.n_wigner_seitz_points == len(sec_hoppings.degeneracy_factors)
+    assert sec_hoppings.n_orbitals == sec_wannier.n_projected_orbitals
+    assert sec_hoppings.value.shape[0] == sec_hoppings.n_wigner_seitz_points
+    assert sec_hoppings.value.shape[1] == sec_hoppings.n_orbitals
+    assert sec_hoppings.value.shape[2] == 7