update test code

test_code/test2.py

@@ -39,13 +39,11 @@
 cart=np.copy(snapshot.get_positions(wrap=True), order='C')
 scale = np.copy(snapshot.get_scaled_positions(), order='C')
 
+print('1. check if "atom_num" is total atom number')
 print('atom num: %s\n'%atom_num)
 
-# Check if Position information and cell parameter info extract correctly
+print('2. check Cartesian coordination in "cart_p" (first 5, last 5 coordination)')
 print('Cartesian coordination')
-print( cart_p[0][0], cart_p[0][1], cart_p[0][2])
-print(cart[0])
-
 for i in range(5):
     print 'cart: ', cart[i][0], cart[i][1], cart[i][2]
     print 'cart_p: ', cart_p[i][0], cart_p[i][1], cart_p[i][2]
@@ -54,8 +52,8 @@
     print 'cart: ', cart[i][0], cart[i][1], cart[i][2]
     print 'cart_p: ', cart_p[i][0], cart_p[i][1], cart_p[i][2]
 
-"""
-print('\nFractional coordination')
+print('\n3. check Fractional coordination in "cart_p" (first 5, last 5 coordination)')
+print('Fractional coordination')
 for i in range(5):
     print 'scale: ', scale[i][0], scale[i][1], scale[i][2]
     print 'scale_p: ', scale_p[i][0], scale_p[i][1], scale_p[i][2]
@@ -64,16 +62,19 @@
     print 'scale: ', scale[i][0], scale[i][1], scale[i][2]
     print 'scale_p: ', scale_p[i][0], scale_p[i][1], scale_p[i][2]
 
-print('\nLattice parameter')
+print('\n4. check lattice parameter')
+print('Lattice parameter')
 for i in range(3):
     print(cell_p[i][0], cell_p[i][1], cell_p[i][2])
 
-# Check if atom idx extract correctly and if saved in atom_i_p
-print('\natom_i: %s'%atom_i)
+print('\n5. check if atom_i_p value is equal atom_i')
+print('atom_i: %s'%atom_i)
 for i in range(atom_num):
     if atom_i_p[i] != atom_i[i]:
         print('%sth atom has different value'%i)
 
-print('\ntype_num: %s'%type_num)
-print('\ntype_idx: %s'%type_idx)
-"""
+print('\n6. check "type_num" has correct element types and atom number for each elements')
+print('type_num: %s'%type_num)
+
+print('\n7. check "type_idx" has correct atom index ')
+print('type_idx: %s'%type_idx)

test_code/test3.py

@@ -46,15 +46,24 @@
 """
 result = descriptor._init_result(type_num, structure_tags, structure_weights, idx, atom_i)
 
+print("1. chcek if 'x', 'dx', 'da', 'params' is empty dictionary")
 print 'x: ',result['x']
 print 'dx: ', result['dx']
 print 'da: ', result['da']
 print 'params: ', result['params']
+
+print("\n2. check if 'N' has correct element types and atom number for each elements")
 print 'N: ', result['N']
+
+print("\n3. check if 'tot_num' has total atom number")
 print 'tot_num: ', result['tot_num']
 print 'partition: ', result['partition']
+
+print("\n4. check if 'struct_type', 'struct_weight' has correct tag, weight with correspond to idx (we set in previous setting # 3)")
 print 'struct_type: ', result['struct_type']
 print 'struct_weight: ', result['struct_weight']
+
+print("\n5. check if 'atom_idx' set correctly")
 prev=0
 end=0
 for elem in result['N']:

test_code/test4.py

@@ -42,14 +42,21 @@
 jtem = 'Te'
 cal_num, cal_atoms_p, x, dx, da, x_p, dx_p, da_p = descriptor._init_sf_variables(type_idx, jtem, symf_params_set, atom_num, mpi_range = None )
 
+print('1. check if "jtem" atom number is correct')
 print 'cal_num: ', cal_num
+
+print('\n2. check if "jtem" atom idx is correct)')
 print('cal_atom_p: '),
 for i in range(cal_num):
     print(cal_atoms_p[i]),
 print
+
+print("\n3. check if 'x', 'dx', 'da' is initialze to 0")
 print 'x', x
 print 'dx', dx
 print 'da', da
+
+print("\n4. check if 'x_p', 'dx_p', 'da_p' is initialize to 0")
 for i in range(cal_num):
     for j in range(symf_params_set[jtem]['num']):
         if x_p[i][j] != 0 :

test_code/test5.py

@@ -50,15 +50,14 @@
 """ Main test code
 
     Test _set_result()
-    1. check if "jtem" atom number is correct
-    2. check if "jtem" atom idx is correct
-    3. check if 'x', 'dx', 'da' is initialze to 0
-    4. check if 'x_p', 'dx_p', 'da_p' is initialize to 0
+    1. check if 'N', 'tot_num', 'partition', 'struct_type', 'struct_weight' is identical to test3 results
+    2. check if partition_XX is correct
+    3. check if 'x', 'dx', 'da' has available values (didn't check if has identical values)
 
 """
-
 result = descriptor._set_result(result, x, dx, da, type_num, jtem, symf_params_set, atom_num)
-print(result.keys())
+
+print("1. check if 'N', 'tot_num', 'partition', 'struct_type', 'struct_weight', 'atom_idx' are identical to test3 results")
 print 'N: ', result['N']
 print 'tot_num: ', result['tot_num']
 print 'partition: ', result['partition']
@@ -70,5 +69,11 @@
     end += result['N'][elem]
     print 'result["N"][%s] atom_idx: '%elem, result['atom_idx'][prev:end], len(result['atom_idx'][prev:end])
     prev += result['N'][elem]
+
+print("\n2. check if partition_XX is correct")
 print 'partition_%s: '%jtem, result['partition_%s'%jtem]
-print(result['x'])
+
+print("\n3. check if 'x', 'dx', 'da' has available values (didn't check if has identical values)")
+print 'x: ', result['x']['Sb']
+print'dx: ', result['dx']['Sb'][0]
+print'da: ', result['da']['Sb'][0]