fix the bug and not pyxtal accepts the input of array for lattice in …

…the build function
MaterSim · Jan 24, 2024 · 2d574e1 · 2d574e1
1 parent 8097099
commit 2d574e1
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Showing 2 changed files with 20 additions and 19 deletions.
diff --git a/pyxtal/__init__.py b/pyxtal/__init__.py
@@ -1479,7 +1479,7 @@ def build(self, group, species, numIons, lattice, sites, tol=1e-2, use_hall=Fals
             self.group = Group(group, use_hall=use_hall)
 
         # Lattica needs some special handling heree
-        if not isinstance(lattice, Lattice):
+        if type(lattice) != Lattice:
             if type(lattice) == np.ndarray:
                 ltype = self.group.lattice_type
                 if len(lattice) == 3:
@@ -1493,9 +1493,10 @@ def build(self, group, species, numIons, lattice, sites, tol=1e-2, use_hall=Fals
             else:
                 msg = 'Cannot convert the input array to pyxtal.lattice.Lattice'
                 raise ValueError(msg, lattice)
-        else:
-            msg = 'The input lattice needs to be a pyxtal.lattice.Lattice class'
-            raise ValueError(msg)
+        #else:
+        #    print(lattice, type(lattice), type(lattice)==Lattice, type(lattice)!=Lattice)
+        #    msg = 'The input lattice needs to be a pyxtal.lattice.Lattice class'
+        #    raise ValueError(msg, lattice)
         self.lattice = lattice
 
         self.dim = 3

diff --git a/pyxtal/test_all.py b/pyxtal/test_all.py
@@ -1140,21 +1140,21 @@ class Test_operations(unittest.TestCase):
     def test_inverse(self):
         coord0 = [0.35, 0.1, 0.4]
         coords = np.array([
-			   [0.350,  0.100,  0.400],
-			   [0.350,  0.100,  0.000],
-			   [0.350,  0.100,  0.000],
-			   [0.350,  0.000,  0.667],
-			   [0.350,  0.000,  0.250],
-			   [0.350,  0.350,  0.400],
-			   [0.350,  0.350,  0.500],
-			   [0.350,  0.350,  0.000],
-			   [0.350,  0.350,  0.350],
-			   [0.100,  0.100,  0.100],
-			   [0.400,  0.400,  0.400],
-			   [0.350,  0.000,  0.000],
-			   [0.000,  0.100,  0.400],
-			   [0.350,  0.000,  0.400],
-			 ])
+          [0.350,  0.100,  0.400],
+          [0.350,  0.100,  0.000],
+          [0.350,  0.100,  0.000],
+          [0.350,  0.000,  0.667],
+          [0.350,  0.000,  0.250],
+          [0.350,  0.350,  0.400],
+          [0.350,  0.350,  0.500],
+          [0.350,  0.350,  0.000],
+          [0.350,  0.350,  0.350],
+          [0.100,  0.100,  0.100],
+          [0.400,  0.400,  0.400],
+          [0.350,  0.000,  0.000],
+          [0.000,  0.100,  0.400],
+          [0.350,  0.000,  0.400],
+        ])
         xyzs = ['x,y,z',
                 'x,y,0',
                 'y,x,0',