add data test for mlmd

Author: tianhongzhen

tests/pwmat/mlmd_cell

@@ -0,0 +1,3 @@
+ 0.1000000000E+02    0.0000000000E+00    0.0000000000E+00
+ 0.0000000000E+00    0.1000000000E+02    0.0000000000E+00
+ 0.0000000000E+00    0.0000000000E+00    0.1000000000E+02

tests/pwmat/mlmd_coord

@@ -0,0 +1,5 @@
+0.538154340000000         0.406860800000000         0.360573010000000
+0.394539660000000         0.480320570000000         0.438468840000000
+0.552092430000000         0.565450290000000         0.442708740000000
+0.528185300000000         0.416414760000000         0.539182660000000
+0.503250590000000         0.467255160000000         0.445232340000000

tests/pwmat/mlmd_force

@@ -0,0 +1,5 @@
+0.000000000000000         0.000000000000000         0.000000000000000
+0.000000000000000         0.000000000000000         0.000000000000000
+0.000000000000000         0.000000000000000         0.000000000000000
+0.000000000000000         0.000000000000000         0.000000000000000
+0.000000000000000         0.000000000000000         0.000000000000000

tests/test_pwmat_mlmd.py

@@ -15,6 +15,39 @@ def test_mlmd(self) :
         self.assertEqual(self.LabeledSystem1['energies'], -0.2197270691E+03)
         self.assertEqual(self.LabeledSystem1.get_nframes(), 1)
         self.assertEqual(self.LabeledSystem1.get_natoms(), 5)
+        self.assertEqual(self.LabeledSystem1.data['atom_names'], ['H', 'C'])
+        self.assertEqual(self.LabeledSystem1.data['atom_numbs'], [4, 1])
+    def test_cell(self) :
+        fp = open('pwmat/mlmd_cell')
+        cell = []
+        for ii in fp :
+            cell.append([float(jj) for jj in ii.split()])
+        cell = np.array(cell)
+        for ii in range(cell.shape[0]) :
+            for jj in range(cell.shape[1]) :
+                self.assertEqual(self.LabeledSystem1.data['cells'][0][ii][jj], cell[ii][jj])
+        fp.close()
+        
+    def test_coord(self) :
+        fp = open('pwmat/mlmd_coord')
+        coord = []
+        for ii in fp :
+            coord.append([float(jj) for jj in ii.split()])
+        coord = np.array(coord)
+        for ii in range(coord.shape[0]) :
+            for jj in range(coord.shape[1]) :
+                self.assertEqual(self.LabeledSystem1.data['coords'][0][ii][jj], coord[ii][jj]*10.0)
+        fp.close()
+    def test_force(self) :
+        fp = open('pwmat/mlmd_force')
+        force = []
+        for ii in fp :
+            force.append([float(jj) for jj in ii.split()])
+        force = np.array(force)
+        for ii in range(force.shape[0]) :
+            for jj in range(force.shape[1]) :
+                self.assertEqual(self.LabeledSystem1.data['forces'][0][ii][jj], force[ii][jj])
+        fp.close()