Clean up test files: VASP inputs

tests/analysis/test_structure_matcher.py

@@ -322,7 +322,7 @@ def test_mix(self):
         groups = sm.group_structures(structures)
         for group in groups:
             formula = group[0].reduced_formula
-            assert len(group) == (2 if formula in ["Li2O", "LiFePO4"] else 1)
+            assert len(group) == (2 if formula in {"Li2O", "LiFePO4"} else 1)
 
     def test_left_handed_lattice(self):
         """Ensure Left handed lattices are accepted."""

tests/files/vasp/inputs/POSCAR_LiFePO4

@@ -1,31 +1,37 @@
-LiFePO4
--300.65685512
-    10.4117668700     0.0000000000     0.0000000000
-     0.0000000000     6.0671718800     0.0000000000
-     0.0000000000     0.0000000000     4.7594895400
-4 4 16
+Li4 Fe4 P4 O16
+1.0
+10.410154 0.000130 -0.000889
+0.000076 6.063274 0.000405
+-0.000406 0.000317 4.754894
+Fe Li O P
+4 4 16 4
 direct
-     0.2187282200     0.7500000000     0.4748671100  Fe
-     0.2812717800     0.2500000000     0.9748671100  Fe
-     0.7187282200     0.7500000000     0.0251328900  Fe
-     0.7812717800     0.2500000000     0.5251328900  Fe
-     0.0946130900     0.2500000000     0.4182432700  P
-     0.4053869100     0.7500000000     0.9182432700  P
-     0.5946130900     0.2500000000     0.0817567300  P
-     0.9053869100     0.7500000000     0.5817567300  P
-     0.0433723100     0.7500000000     0.7071376700  O
-     0.0966424400     0.2500000000     0.7413203500  O
-     0.1657097400     0.0460723300     0.2853839400  O
-     0.1657097400     0.4539276700     0.2853839400  O
-     0.3342902600     0.5460723300     0.7853839400  O
-     0.3342902600     0.9539276700     0.7853839400  O
-     0.4033575600     0.7500000000     0.2413203500  O
-     0.4566276900     0.2500000000     0.2071376700  O
-     0.5433723100     0.7500000000     0.7928623300  O
-     0.5966424400     0.2500000000     0.7586796500  O
-     0.6657097400     0.0460723300     0.2146160600  O
-     0.6657097400     0.4539276700     0.2146160600  O
-     0.8342902600     0.5460723300     0.7146160600  O
-     0.8342902600     0.9539276700     0.7146160600  O
-     0.9033575600     0.7500000000     0.2586796500  O
-     0.9566276900     0.2500000000     0.2928623300  O
+0.218694 0.749999 0.475018 Fe
+0.281333 0.250019 0.975150 Fe
+0.718667 0.749981 0.024850 Fe
+0.781306 0.250001 0.524982 Fe
+0.000000 0.000000 0.000000 Li
+0.000000 0.500000 0.000000 Li
+0.500000 0.000000 0.500000 Li
+0.500000 0.500000 0.500000 Li
+0.043339 0.750012 0.707396 O
+0.096672 0.249992 0.741528 O
+0.165629 0.046219 0.285196 O
+0.165617 0.453735 0.285259 O
+0.334380 0.546244 0.785237 O
+0.334384 0.953680 0.785213 O
+0.403353 0.749992 0.241483 O
+0.456612 0.250025 0.207341 O
+0.543388 0.749975 0.792659 O
+0.596647 0.250008 0.758517 O
+0.665616 0.046320 0.214787 O
+0.665620 0.453756 0.214763 O
+0.834383 0.546265 0.714741 O
+0.834371 0.953781 0.714804 O
+0.903328 0.750008 0.258472 O
+0.956661 0.249988 0.292604 O
+0.094714 0.250071 0.418190 P
+0.405225 0.750080 0.918200 P
+0.594775 0.249920 0.081800 P
+0.905286 0.749929 0.581810 P
+