update: add test for SiC poscar

Author: VsevolodX

tests/fixtures/data.py

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:c6dfc86c91e91091a18ae8006cb9ba5d6d7e0935111273d1396ca78be82297df
-size 23287
+oid sha256:2aabda2a71e0de9745e1349838e3f7117099056d317ec18cdb918111295b7099
+size 26202

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 SI, JVASP_677, 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_structure_silicon_carbide(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_structure_silicon_carbide:
+  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