Add test for elastic deform reduce and expand

tests/vasp/jobs/test_elastic.py

@@ -0,0 +1,70 @@
+import numpy as np
+import pytest
+from jobflow import run_locally
+from pymatgen.analysis.elasticity import Stress
+from pymatgen.core import Structure
+
+from atomate2 import SETTINGS
+from atomate2.common.schemas.elastic import _expand_strains
+from atomate2.vasp.jobs.elastic import generate_elastic_deformations
+
+
+# @pytest.mark.parametrize("conventional", [True, False])
+def test_reduce_expand_deformation(clean_dir, full_strains_non_conventional):
+    """Test for all space groups"""
+
+    structure = Structure(
+        lattice=[[0, 2.73, 2.73], [2.73, 0, 2.73], [2.73, 2.73, 0]],
+        species=["Si", "Si"],
+        coords=[[0, 0, 0], [0.25, 0.25, 0.25]],
+    )
+
+    _test_one_structure(structure, full_strains_non_conventional, conventional=False)
+
+
+def _test_one_structure(structure: Structure, full_strains, conventional):
+    reduced_strains = _get_strains(structure, conventional, sym_reduce=True)
+
+    dummy_stresses = [Stress(np.zeros((3, 3)))] * len(reduced_strains)
+    dummy = ["dummy"] * len(reduced_strains)
+
+    recovered_strains, _, _, _ = _expand_strains(
+        structure,
+        reduced_strains,
+        stresses=dummy_stresses,
+        uuids=dummy,
+        job_dirs=dummy,
+        symprec=SETTINGS.SYMPREC,
+    )
+
+    assert len(full_strains) == len(recovered_strains)
+
+    # TODO, this can be slow
+    for fs in full_strains:
+        assert any(np.allclose(fs, rs) for rs in recovered_strains)
+
+
+def _get_strains(structure, conventional, sym_reduce):
+    job = generate_elastic_deformations(
+        structure,
+        order=2,
+        conventional=conventional,
+        symprec=SETTINGS.SYMPREC,
+        sym_reduce=sym_reduce,
+    )
+
+    response = run_locally(job, ensure_success=True)
+    deformations = response[job.uuid][1].output
+    return [d.green_lagrange_strain for d in deformations]
+
+
+@pytest.fixture()
+def full_strains_conventional(si_structure):
+    # can use any structure here
+    return _get_strains(si_structure, conventional=True, sym_reduce=False)
+
+
+@pytest.fixture()
+def full_strains_non_conventional(si_structure):
+    # can use any structure here
+    return _get_strains(si_structure, conventional=False, sym_reduce=False)