Test code maden

test_sf/test_main.py

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+# Test symmetry function value in OUTCAR or POSCAR to pickled file
+# Need module pytorch , PyYaml , Ase , numpy
+#
+import numpy as np
+# All functions in here
+import test_sf 
+
+
+
+# Load structure
+structure = test_sf.open_outcar('OUTCAR_1')
+
+
+#Generate Symmetry function using parameters
+#index = 2 : G2  / 4 : G4 / 5 : G5 symmetry function
+test_g2 = test_sf.generate_sf(index = 2 , param_d = [6.0 , 0.003214 , 0.0 , 0.0])  #[cutoff , eta , R_s , Mone]
+test_g4 = test_sf.generate_sf(index = 4 , param_d = [6.0 , 0.089277 , 4.0 , 1.0])  #[cutoff , eta , zeta , lambda]
+
+
+#Get distance information from OUTCAR & POSCAR 
+#Distance_atoms use adjust & get distance from structure
+distance = test_sf.Distance_atoms(structure)
+#Set cufoff radius 
+distance.set_cutoff(6.0)
+
+### Validation ###
+cal_list = list() 
+print('_'*60)
+tmp = 0
+for i in range(33,73):  ## For Te in OUTCAR_1
+    tmp = distance.get_g2_dist(i,1)  #  get_g2_dist(atom number , atom type)
+    cal_list.append(test_g2(tmp))  
+print('Testing G2 symmetry function')
+print('Calculated SF :',np.array(cal_list))
+pickle1 = test_sf.load_pickle('data1.pickle')   #From picked data
+print('Pickled data  :',pickle1['x']['Te'][:,0])
+print('')
+### G2 SF validation OK ###
+
+
+### G4 SF validation ###
+cal_list = list()
+print('_'*60)
+tmp = 0
+for i in range(33,73):  ## For Te in OUTCAR_1
+    tmp =  distance.get_g4_dist(i,3,3)
+    cal_list.append(test_g4(tmp))  # get_g4_dist(atom number , atom type_1 , atom type_2)
+print('Testing G4 symmetry function')
+print('Calculated SF :',np.array(cal_list))
+pickle1 = test_sf.load_pickle('data1.pickle')
+print('Pickled data  :',pickle1['x']['Te'][:,131])
+### G4 SF validation OK ###