add is_valid_lattice func

pyxtal/lattice.py

@@ -144,11 +144,12 @@ def _get_dof(self):
             self.dof = 1
 
     @classmethod
-    def get_dofs(self, ltype=None):
+    def get_dofs(self, ltype):
         """
         get the number of degree of freedom
         """
-        if ltype is None: ltype = self.ltype
+        #if ltype is None: ltype = self.ltype
+
         if ltype in ["triclinic"]:
             dofs = [3, 3]
         elif ltype in ["monoclinic"]:
@@ -467,6 +468,7 @@ def encode(self):
 
     @classmethod
     def from_1d_representation(self, v, ltype):
+        #print('test', v, type(v), len(v), v[0])
         if ltype == 'triclinic':
             a, b, c, alpha, beta, gamma = v[0], v[1], v[2], v[3], v[4], v[5]
         elif ltype == 'monoclinic':
@@ -913,6 +915,30 @@ def is_valid_matrix(self):
         except:
             return False
 
+    def is_valid_lattice(self, tol=1e-3):
+        if self.ltype in ['cubic', 'Cubic']:
+            if (self.a-self.b) > tol or (self.a-self.c) > tol or \
+                (self.alpha-np.pi/2) > tol or (self.beta-np.pi/2) > tol \
+                or (self.gamma-np.pi/2) > tol:
+                return False
+        if self.ltype in ['hexagonal', 'trigonal', 'Hexagonal', 'Trigonal']:
+            if (self.a-self.b) > tol or (self.alpha-np.pi/2) > tol \
+                or (self.beta-np.pi/2) > tol or (self.gamma-2/3*np.pi) > tol:
+                return False
+        elif self.ltype in ['tetragonal', 'Tetragonal']:
+            if (self.a-self.b) > tol or (self.alpha-np.pi/2) > tol \
+                or (self.beta-np.pi/2) > tol or (self.gamma-np.pi/2) > tol:
+                return False
+        elif self.ltype in ['orthorhombic', 'Orthorhombic']:
+            if (self.alpha-np.pi/2) > tol or (self.beta-np.pi/2) > tol \
+                    or (self.gamma-np.pi/2) > tol:
+                return False
+        elif self.ltype in ['monoclinic', 'Monoclinic']:
+            if (self.alpha-np.pi/2) > tol or (self.gamma-np.pi/2) > tol:
+                return False
+
+        return True
+
     def check_mismatch(self, trans, l_type, tol=1.0, a_tol=10):
         """
         check if the lattice mismatch is big after a transformation

pyxtal/test_all.py

@@ -941,6 +941,15 @@ def test_search_transformation(self):
         l7 = l7.transform_multi(trans)
         self.assertTrue(np.abs(l7.matrix-l6.matrix).sum() < 0.25)
 
+    def test_is_valid_lattice(self):
+        l8 = Lattice.from_para(3.454, 3.401, 5.908, 90.00, 105.80, 91.00, ltype='monoclinic')
+        l9 = Lattice.from_para(3.454, 3.401, 5.908, 90.00, 105.80, 90.00, ltype='monoclinic')
+        l10 = Lattice.from_para(3.454, 3.401, 5.908, 90.00, 90.00, 90.00, ltype='cubic')
+        self.assertTrue(not l8.is_valid_lattice())
+        self.assertTrue(l9.is_valid_lattice())
+        self.assertTrue(not l10.is_valid_lattice())
+
+
 class TestSymmetry(unittest.TestCase):
     def test_from_symops_wo_grou(self):
         data = [

pyxtal/wyckoff_split.py

@@ -26,7 +26,7 @@ class wyckoff_split:
     def __init__(self, G=197, idx=None, wp1=[0, 1], group_type='t', elements=None):
         self.error = False
         self.elements = elements
-        if type(G) is int:
+        if type(G) in [int, np.int64]:
             self.G = sym.Group(G)  # Group object
         else:
             self.G = G