fix a bug in from_tabular

MaterSim · Aug 18, 2024 · d5498b6 · d5498b6
1 parent f228944
commit d5498b6
Show file tree

Hide file tree

Showing 2 changed files with 25 additions and 10 deletions.
diff --git a/pyxtal/__init__.py b/pyxtal/__init__.py
@@ -3649,16 +3649,22 @@ def from_tabular_representation(self, rep, max_abc=50.0, max_angle=180, normaliz
                     np.degrees(beta),
                     np.degrees(gamma),
                 )
-            lattice = Lattice.from_para(
-                a,
-                b,
-                c,
-                alpha,
-                beta,
-                gamma,
-                ltype=group.lattice_type,
-                force_symmetry=True,
-            )
+            try:
+                lattice = Lattice.from_para(
+                    a,
+                    b,
+                    c,
+                    alpha,
+                    beta,
+                    gamma,
+                    ltype=group.lattice_type,
+                    force_symmetry=True,
+                )
+            except ValueError:
+                print('Input lattice from rep is incorrect', number, a, b, c, alpha, beta, gamma)
+                self.valid = False
+                return
+
             sites_info = np.reshape(rep[7:], (int((len(rep) - 7) / 4), 4))
             sites = []
             numIons = 0

diff --git a/tests/test_crystal.py b/tests/test_crystal.py
@@ -93,6 +93,15 @@ def test_read_by_HN(self):
                 pmg_struc = struc.to_pymatgen()
                 assert sm.StructureMatcher().fit(pmg_struc, pmg1)
 
+    def test_from_tabular(self):
+        xtal = pyxtal()
+        rep = [116,10.5754,10.7203,4.47208,1.5705,2.6561,2.0943,1,0.4447,0.3762,0.7526]
+        xtal.from_tabular_representation(rep, normalize=False)
+        assert xtal.valid == False
+        rep = [116,10.5754,10.7203,4.47208,1.5705,1.5705,1.5705,0,0.4447,0.3762,0.7526]
+        xtal.from_tabular_representation(rep, normalize=False)
+        assert xtal.valid == True
+
 
 class TestAtomic2D(unittest.TestCase):
     def test_single_specie(self):