Bug fix for constraints (#403)

Author: jan-janssen

src/pylammpsmpi/wrapper/ase.py

@@ -561,7 +561,7 @@ def get_fixed_atom_boolean_vector(structure):
         if c_dict["name"] == "FixAtoms":
             fixed_atom_vector[c_dict["kwargs"]["indices"]] = [True, True, True]
         elif c_dict["name"] == "FixedPlane":
-            if all(np.isin(c_dict["kwargs"]["direction"], [0, 1])):
+            if all(np.isin(c_dict["kwargs"]["direction"], [0, 1, 1 / np.sqrt(2)])):
                 if "indices" in c_dict["kwargs"]:
                     fixed_atom_vector[c_dict["kwargs"]["indices"]] = np.array(
                         c_dict["kwargs"]["direction"]

tests/test_ase_interface.py

@@ -416,7 +416,7 @@ def setUpClass(cls):
         structure.symbols[2:] = "Al"
         cls.structure = structure
 
-    def test_selective_dynamics_mixed_calcmd(self):
+    def test_selective_dynamics_mixed_calcmd_x(self):
         atoms = self.structure.copy()
         c1 = FixAtoms(indices=[atom.index for atom in atoms if atom.symbol == "Cu"])
         c2 = FixedPlane(
@@ -433,11 +433,98 @@ def test_selective_dynamics_mixed_calcmd(self):
         self.assertTrue(control_dict["velocity constraintxyz"], "set 0.0 0.0 0.0")
         self.assertTrue(control_dict["group constraintx"], "id 3 4")
         self.assertTrue(
-            control_dict["fix constraintx"], "constraintx setforce 0.0 NULL NULL"
+            control_dict["fix constraintx"], "constraintx setforce NULL NULL 0.0"
+        )
+        self.assertTrue(control_dict["velocity constraintx"], "set NULL NULL 0.0")
+
+    def test_selective_dynamics_mixed_calcmd_y(self):
+        atoms = self.structure.copy()
+        c1 = FixAtoms(indices=[atom.index for atom in atoms if atom.symbol == "Cu"])
+        c2 = FixedPlane(
+            [atom.index for atom in atoms if atom.symbol == "Al"],
+            [0, 1, 0],
+        )
+        atoms.set_constraint([c1, c2])
+        control_dict = set_selective_dynamics(structure=atoms, calc_md=True)
+        self.assertEqual(len(control_dict), 6)
+        self.assertTrue(control_dict["group constraintxyz"], "id 1 2")
+        self.assertTrue(
+            control_dict["fix constraintxyz"], "constraintxyz setforce 0.0 0.0 0.0"
+        )
+        self.assertTrue(control_dict["velocity constraintxyz"], "set 0.0 0.0 0.0")
+        self.assertTrue(control_dict["group constrainty"], "id 3 4")
+        self.assertTrue(
+            control_dict["fix constrainty"], "constrainty setforce NULL 0.0 NULL"
+        )
+        self.assertTrue(control_dict["velocity constrainty"], "set NULL 0.0 NULL")
+
+    def test_selective_dynamics_mixed_calcmd_z(self):
+        atoms = self.structure.copy()
+        c1 = FixAtoms(indices=[atom.index for atom in atoms if atom.symbol == "Cu"])
+        c2 = FixedPlane(
+            [atom.index for atom in atoms if atom.symbol == "Al"],
+            [0, 0, 1],
+        )
+        atoms.set_constraint([c1, c2])
+        control_dict = set_selective_dynamics(structure=atoms, calc_md=True)
+        self.assertEqual(len(control_dict), 6)
+        self.assertTrue(control_dict["group constraintxyz"], "id 1 2")
+        self.assertTrue(
+            control_dict["fix constraintxyz"], "constraintxyz setforce 0.0 0.0 0.0"
+        )
+        self.assertTrue(control_dict["velocity constraintxyz"], "set 0.0 0.0 0.0")
+        self.assertTrue(control_dict["group constraintz"], "id 3 4")
+        self.assertTrue(
+            control_dict["fix constraintz"], "constraintz setforce NULL NULL 0.0"
+        )
+        self.assertTrue(control_dict["velocity constraintz"], "set NULL NULL 0.0")
+
+    def test_selective_dynamics_calcmd_xy(self):
+        atoms = self.structure.copy()
+        c1 = FixedPlane(
+            [atom.index for atom in atoms if atom.symbol == "Al"],
+            [1, 1, 0],
+        )
+        atoms.set_constraint([c1])
+        control_dict = set_selective_dynamics(structure=atoms, calc_md=True)
+        self.assertEqual(len(control_dict), 3)
+        self.assertTrue(control_dict["group constraintxy"], "id 3 4")
+        self.assertTrue(
+            control_dict["fix constraintxy"], "constraintxy setforce NULL 0.0 0.0"
+        )
+        self.assertTrue(control_dict["velocity constraintxy"], "set NULL 0.0 0.0")
+
+    def test_selective_dynamics_calcmd_xz(self):
+        atoms = self.structure.copy()
+        c1 = FixedPlane(
+            [atom.index for atom in atoms if atom.symbol == "Al"],
+            [1, 0, 1],
+        )
+        atoms.set_constraint([c1])
+        control_dict = set_selective_dynamics(structure=atoms, calc_md=True)
+        self.assertEqual(len(control_dict), 3)
+        self.assertTrue(control_dict["group constraintxz"], "id 3 4")
+        self.assertTrue(
+            control_dict["fix constraintxz"], "constraintxz setforce NULL 0.0 0.0"
+        )
+        self.assertTrue(control_dict["velocity constraintxz"], "set NULL 0.0 0.0")
+
+    def test_selective_dynamics_calcmd_yz(self):
+        atoms = self.structure.copy()
+        c1 = FixedPlane(
+            [atom.index for atom in atoms if atom.symbol == "Al"],
+            [0, 1, 1],
+        )
+        atoms.set_constraint([c1])
+        control_dict = set_selective_dynamics(structure=atoms, calc_md=True)
+        self.assertEqual(len(control_dict), 3)
+        self.assertTrue(control_dict["group constraintyz"], "id 3 4")
+        self.assertTrue(
+            control_dict["fix constraintyz"], "constraintyz setforce NULL 0.0 0.0"
         )
-        self.assertTrue(control_dict["velocity constraintx"], "set 0.0 NULL NULL")
+        self.assertTrue(control_dict["velocity constraintyz"], "set NULL 0.0 0.0")
 
-    def test_selective_dynamics_mixed(self):
+    def test_selective_dynamics_mixed_x(self):
         atoms = self.structure.copy()
         c1 = FixAtoms(indices=[atom.index for atom in atoms if atom.symbol == "Cu"])
         c2 = FixedPlane(