Modified DCDFTBMD

bin/cmmde.py

@@ -449,6 +449,7 @@ mpirun -np {} $QE_COMMAND < cmmd.in > cmmd.out""".format(opt.nproc,opt.nproc),fi
     os.system('sbatch run.sh')
 
 if opt.software == 'dcdftb':
+    if opt.slurm == 'true':
         os.system("cp cmmd.in dftb.inp")
         with open('run.sh','w') as fout:
             print("""#!/bin/bash
@@ -462,6 +463,18 @@ $DCDFTB_COMMAND
     mv dftb.out cmmd.out
     mv traject traject.xyz""".format(opt.nproc),file=fout)
         os.system('sbatch run.sh')
+    else:
+        os.system("cp cmmd.in dftb.inp")
+        with open('run.sh','w') as fout:
+            print("""#!/bin/bash
+cd $PWD
+$DCDFTB_COMMAND
+mv dftb.out cmmd.out
+if [-f traject.xyz]; then
+mv traject traject.xyz
+fi""",file=fout)
+        os.system("chmod +x run.sh")
+        os.system('./run.sh')
 
 if opt.software == 'gromacs':
 	if opt.slurm == 'true':