add XTB1 to the DFTB+ module

bin/cmmde.py

@@ -357,7 +357,7 @@ if opt.job == 'checkopt' and opt.software == 'dock':
     checkopt(opt.nligands)
 
 if opt.software == 'dftb':
-    if '.xyz' in opt.input:
+    if '.xyz' in opt.input or '.gen' in opt.input:
         geom = opt.input
     elif 'POSCAR' in opt.input or '.poscar' in opt.input:
         poscar2gen(opt.input)

lib/cmmde_dftb.py

@@ -225,7 +225,8 @@ def dftb(geom,job,activeatoms,method,parapath,dispersion,kpts,hcorr):
       0 0 {}
       {} {} {}
    }}
-        		}}""".format(kpts[0],kpts[1],kpts[2],shift,shift,shift))
+        		}}""".format(kpts[0],kpts[1],kpts[2],shift,shift,shift),file=f)
+        else:
         	print("Hamiltonian = DFTB {",file=f)
         	if method == 'DFTB2':
         		print("scc = Yes",file=f)