update

bin/cmmdepost.py

@@ -788,6 +788,44 @@ if opt.job == 'ts' and opt.software == 'orca':
     print('Delta_S_forward* = {:.2f} J/(mol K)'.format(delta_S_forward))
     print('Delta_S_backward* = {:.2f} J/(mol K)'.format(delta_S_backward))
 
+if opt.job == 'force' and opt.software == 'orca':
+    with open('cmmd.xyz') as f:
+        x = int(f.readlines()[0])
+    x = round(x*3/4)
+    with open('cmmd.opt') as f:
+        lines = f.readlines()
+        for i, line in enumerate(lines):
+            if "$gradients" in line:
+                data = lines[i+2:i+x+2]
+    data = [x.strip("\n").strip(" ") for x in data]
+    data_clean = []
+    for i in data:
+        x = i.split(" ")
+        for i in x:
+            data_clean.append(i.strip(""))
+    # data_clean = [float(x) for x in data_clean]
+    data = []
+    for i in data_clean:
+        if i != '':
+            data.append(float(i))
+    
+    j = 0
+    for j in range(int(len(data)/3)):
+        if j < (len(data) - 2): 
+            print(data[j],data[j+1],data[j+2])
+            j += 3
+        
+        
+    
+    
+    
+    # data = [x.strip(" ") for x in data]
+    # data = [x.strip(",") for x in data]
+    
+            
+
+
+
 if opt.job == 'opt' and opt.software == 'dcdftb':
     Energy = []
     Gradient = []