update: add test for SiC poscar

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"])

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

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)

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