fortmatter

turbogenius/pyturbo/io_fort10.py

@@ -2223,8 +2223,9 @@ def row(self):
 
     @row.setter
     def row(self, value_list):
-        assert len(self.__row) == len(value_list)
         self.read()
+        if len(self.__row) != len(value_list):
+            raise ValueError
         for row, value in zip(self.__row, value_list):
             if row.v != value:
                 row.replace(value=value, in_place=self.in_place)
@@ -2236,8 +2237,9 @@ def col(self):
 
     @col.setter
     def col(self, value_list):
-        assert len(self.__col) == len(value_list)
         self.read()
+        if len(self.__col) != len(value_list):
+            raise ValueError
         for col, value in zip(self.__col, value_list):
             if col.v != value:
                 col.replace(value=value, in_place=self.in_place)
@@ -2249,8 +2251,9 @@ def coeff_real(self):
 
     @coeff_real.setter
     def coeff_real(self, value_list):
-        assert len(self.__coeff_real) == len(value_list)
         self.read()
+        if len(self.__coeff_real) != len(value_list):
+            raise ValueError
         for coeff_real, value in zip(self.__coeff_real, value_list):
             if coeff_real.v != value:
                 coeff_real.replace(value=value, in_place=self.in_place)
@@ -2262,8 +2265,9 @@ def coeff_imag(self):
 
     @coeff_imag.setter
     def coeff_imag(self, value_list):
-        assert len(self.__coeff_imag) == len(value_list)
         self.read()
+        if len(self.__coeff_imag) != len(value_list):
+            raise ValueError
         for coeff_imag, value in zip(self.__coeff_imag, value_list):
             if coeff_imag.v != value:
                 coeff_imag.replace(value=value, in_place=self.in_place)

turbogenius/pyturbo/structure.py

@@ -47,18 +47,18 @@ def __init__(
             vec_b = [0.0, 0.0, 0.0]  # bohr
         if vec_c is None:
             vec_c = [0.0, 0.0, 0.0]  # bohr
+
+        # cell vectors (the units are bohr)
+        self.__vec_a = np.array(vec_a, dtype=float)
+        self.__vec_b = np.array(vec_b, dtype=float)
+        self.__vec_c = np.array(vec_c, dtype=float)
 
-        if vec_a[1] > 1.0e-12 or vec_a[2] > 1.0e-10:
+        if np.abs(self.__vec_a[1]) > 1.0e-10 or np.abs(self.__vec_a[2]) > 1.0e-10:
             logger.error("The lattice vector a is not on the x axis.")
             logger.error("TurboRVB assumes that vec_a = [a, 0.0, 0.0]")
             logger.error("Please convert lattice vectors and structures.")
             raise ValueError
 
-        # cell vectors (the units are bohr)
-        self.__vec_a = np.array(vec_a, dtype=float)
-        self.__vec_b = np.array(vec_b, dtype=float)
-        self.__vec_c = np.array(vec_c, dtype=float)
-
         # calc norm
         self.__norm_vec_a = LA.norm(self.__vec_a)
         self.__norm_vec_b = LA.norm(self.__vec_b)