add mlmd and movement unittests

Author: tianhongzhen

tests/pwmat/MOVEMENT

@@ -27773,4 +27773,4 @@
    1         0.016276663619545        -0.039188937369747         0.029776680953390
    1        -0.029401768666789         0.032462876629626        -0.045549859920826
    6         0.020318810209631         0.011977994409105         0.020009968091177
- -------------------------------------------------
+ -------------------------------------------------END

tests/pwmat/OUT.MLMD

@@ -0,0 +1,18 @@
+   5 atoms,Iteration (fs) =   -0.1000000000E+01, Etot,Ep,Ek (eV) =   -0.2197270691E+03  -0.2197270691E+03   0.0000000000E+00, SCF =    25
+ Lattice vector (Angstrom)
+   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
+ Position (normalized), move_x, move_y, move_z
+   1         0.538154340000000         0.406860800000000         0.360573010000000     1  1  1
+   1         0.394539660000000         0.480320570000000         0.438468840000000     1  1  1
+   1         0.552092430000000         0.565450290000000         0.442708740000000     1  1  1
+   1         0.528185300000000         0.416414760000000         0.539182660000000     1  1  1
+   6         0.503250590000000         0.467255160000000         0.445232340000000     1  1  1
+ Force (eV/Angstrom)
+   1         0.000000000000000         0.000000000000000         0.000000000000000
+   1         0.000000000000000         0.000000000000000         0.000000000000000
+   1         0.000000000000000         0.000000000000000         0.000000000000000
+   1         0.000000000000000         0.000000000000000         0.000000000000000
+   6         0.000000000000000         0.000000000000000         0.000000000000000
+ ----------------------------------------------END

tests/pwmat/ref_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/ref_coord

@@ -0,0 +1,5 @@
+   0.536749759840487         0.405485827183722         0.359205635300584
+   0.393813839436438         0.479556155646082         0.437710855906835
+   0.554700132552910         0.568042246336302         0.445332381997283
+   0.527004617781641         0.415257678557643         0.537980454922025
+   0.504333249513370         0.468337991259214         0.446315171722767

tests/pwmat/ref_force

@@ -0,0 +1,5 @@
+   0.046108800185045        -0.541030624050995        -0.582488361151274
+   -0.557355742114270        -0.117761039586375        -0.114745145937041
+   0.336673769321572         0.649100915564952         0.057748752039102
+   -0.123335960183960         0.122383035499940        -0.332495374793973
+   0.301171890086218        -0.108713996525315         0.974385263713461

tests/test_pwmat_mlmd.py

@@ -0,0 +1,22 @@
+import os
+import numpy as np
+import unittest
+import dpdata
+
+
+class TestSingleStep(unittest.TestCase):
+
+    def setUp(self):
+        self.LabeledSystem1 = dpdata.LabeledSystem(os.path.join('pwmat', 'OUT.MLMD'),\
+        fmt='movement' )
+
+    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)
+
+
+
+if __name__ == '__main__':
+    unittest.main()

tests/test_pwmat_movement.py

@@ -0,0 +1,63 @@
+import os
+import numpy as np
+import unittest
+import dpdata
+
+class TestpwmatSinglePointEnergy:
+    def test_atom_names(self) :
+        self.assertEqual(self.system.data['atom_names'], ['H','C'])
+    def test_atom_numbs(self) :
+        self.assertEqual(self.system.data['atom_numbs'], [4,1])
+    def test_atom_types(self) :
+        ref_type = [0,0,0,0,1]
+        ref_type =  np.array(ref_type)
+        for ii in range(ref_type.shape[0]) :
+            self.assertEqual(self.system.data['atom_types'][ii], ref_type[ii])
+    def test_cell(self) :
+        fp = open('pwmat/ref_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.system.data['cells'][0][ii][jj], cell[ii][jj])
+        fp.close()
+
+
+    def test_coord(self) :
+        fp = open('pwmat/ref_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.system.data['coords'][0][ii][jj], coord[ii][jj]*10.0)
+        fp.close()
+
+    def test_force(self) :
+        fp = open('pwmat/ref_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.system.data['forces'][0][ii][jj], force[ii][jj])
+        fp.close()
+
+    def test_energy(self) :
+        ref_energy = -0.2193369388E+03
+        self.assertEqual(self.system.data['energies'][0], ref_energy)
+
+
+
+class TestpwmatLabeledOutput(unittest.TestCase, TestpwmatSinglePointEnergy):
+
+    def setUp(self):
+        self.system = dpdata.LabeledSystem('pwmat/MOVEMENT', fmt = 'pwmat/MOVEMENT')
+
+if __name__ == '__main__':
+    unittest.main()
+