diff --git a/express/properties/material.py b/express/properties/material.py index 8754afd4..21b70e43 100644 --- a/express/properties/material.py +++ b/express/properties/material.py @@ -85,7 +85,7 @@ def derived_properties(self): derived_properties.extend(self._p_norms()) # TODO: Determine how to avoid an eternal pass when one derived property fails except Exception as e: - logging.info(f"NOTE: derived properties array is empty due to failure to calculate values. Exception: {e} ") + logging.info(f"NOTE: derived properties are empty due to failure to calculate values. Exception: {e} ") print("NOTE: derived properties array is empty due to failure to calculate values.", e) pass return sorted(derived_properties, key=lambda x: x["name"]) diff --git a/tests/fixtures/data.py b/tests/fixtures/data.py index d25c9c15..5d03bd92 100644 --- a/tests/fixtures/data.py +++ b/tests/fixtures/data.py @@ -1,3 +1,3 @@ version https://git-lfs.github.com/spec/v1 -oid sha256:c6dfc86c91e91091a18ae8006cb9ba5d6d7e0935111273d1396ca78be82297df -size 23287 +oid sha256:1856a70b24c1282e38835fbfdcdcdcb2ec4dac9cd0081bf88b66141412eeacf1 +size 24072 diff --git a/tests/fixtures/structural/test-003/POSCAR b/tests/fixtures/structural/test-003/POSCAR new file mode 100644 index 00000000..bc91063a --- /dev/null +++ b/tests/fixtures/structural/test-003/POSCAR @@ -0,0 +1,20 @@ +SiC +1.0 + 3.094884000 0.000000000 0.000000000 + -1.547442000 2.680248000 0.000000000 + 0.000000000 0.000000000 15.184530000 +Si C Si C +4 5 2 1 +direct + 0.333333000 0.666667000 0.832986000 Si + 0.666667000 0.333333000 0.332986000 Si + 0.666667000 0.333333000 0.666509000 Si + 0.000000000 0.000000000 0.000000000 Si + 0.000000000 0.000000000 0.874352000 C + 0.000000000 0.000000000 0.374352000 C + 0.333333000 0.666667000 0.708004000 C + 0.666667000 0.333333000 0.208004000 C + 0.666667000 0.333333000 0.541526000 C + 0.333333000 0.666667000 0.166509000 Si + 0.000000000 0.000000000 0.499723000 Si + 0.333333000 0.666667000 0.041526000 C diff --git a/tests/integration/parsers/test_structure.py b/tests/integration/parsers/test_structure.py index c87b9ba3..a8c3a0e0 100644 --- a/tests/integration/parsers/test_structure.py +++ b/tests/integration/parsers/test_structure.py @@ -1,7 +1,7 @@ import os from express.parsers.structure import StructureParser -from tests.fixtures.data import SI, JVASP_677 +from tests.fixtures.data import JVASP_677, SI, SiC from tests.integration import IntegrationTestBase @@ -40,3 +40,6 @@ def test_structure_jarvis_db_entry_basis(self): def test_structure_jarvis_db_entry_lattice_bravais(self): self.assertDeepAlmostEqual(self.parser.lattice_bravais(), JVASP_677["lattice"], places=2) + + def test_material_vasp_structure_order_of_elements(self): + self.assertDeepAlmostEqual(self.parser.basis(), SiC["basis"], places=2) diff --git a/tests/manifest.yaml b/tests/manifest.yaml index 18390c32..31f49dc5 100644 --- a/tests/manifest.yaml +++ b/tests/manifest.yaml @@ -247,6 +247,10 @@ test_material_from_structure: structurePath: fixtures/espresso/v5_4/test-001/pw-scf.in structureFormat: espresso-in +test_material_vasp_structure_order_of_elements: + structurePath: fixtures/structural/test-003/POSCAR + structureFormat: poscar + test_material_serialize_and_validate: workDir: fixtures/vasp/test-001 stdoutFile: fixtures/vasp/test-001/vasp.out