fix a lattice bug in lego_optimize

MaterSim · Oct 9, 2024 · f05fdad · f05fdad
1 parent 0242b4d
commit f05fdad
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Showing 2 changed files with 19 additions and 5 deletions.
diff --git a/pyxtal/__init__.py b/pyxtal/__init__.py
@@ -3426,8 +3426,12 @@ def update_from_1d_rep(self, x):
         N = self.lattice.dof
         cell, pos = x[:N], x[N:]
 
-        # update cell
-        self.lattice.update_from_1d_representation(cell)
+        try:
+            # update cell
+            self.lattice.update_from_1d_representation(cell)
+        except:
+            self.lattice = None
+            return
         #l_type = self.lattice.ltype
         #self.lattice = Lattice.from_1d_representation(cell, l_type)
         # print("lattice dof", N, cell, l_type, self.lattice)

diff --git a/pyxtal/lattice.py b/pyxtal/lattice.py
@@ -548,8 +548,12 @@ def update_from_1d_representation(self, v):
             self.a, self.b, self.c = v[0], v[0], v[0]
 
         para = (self.a, self.b, self.c, self.alpha, self.beta, self.gamma)
-        self.set_matrix(para2matrix(para))
-
+        matrix = para2matrix(para)
+        if matrix is not None:
+            self.set_matrix(matrix)
+        else:
+            msg = f'error input {v} in update_from_1d_representation {self.ltype}'
+            raise ValueError(msg)
 
     def mutate(self, degree=0.10, frozen=False):
         """
@@ -639,7 +643,13 @@ def set_matrix(self, matrix=None):
             m = np.array(matrix)
             if np.shape(m) == (3, 3):
                 self.matrix = m
-                self.inv_matrix = np.linalg.inv(m)
+                try:
+                    self.inv_matrix = np.linalg.inv(m)
+                except:
+                    print(self.para)
+                    print(matrix)
+                    msg = "Error in getting the inv_matrix"
+                    raise ValueError(msg)
             else:
                 print(matrix)
                 msg = "Error: matrix must be a 3x3 numpy array or list"