Modified DCDFTBMD

bin/cmmde.py

@@ -449,19 +449,32 @@ mpirun -np {} $QE_COMMAND < cmmd.in > cmmd.out""".format(opt.nproc,opt.nproc),fi
     os.system('sbatch run.sh')
 
 if opt.software == 'dcdftb':
-    os.system("cp cmmd.in dftb.inp")
+    if opt.slurm == 'true':
-    with open('run.sh','w') as fout:
+        os.system("cp cmmd.in dftb.inp")
-        print("""#!/bin/bash
+        with open('run.sh','w') as fout:
-#SBATCH --nodes=1
+            print("""#!/bin/bash
-#SBATCH --ntasks=1
+    #SBATCH --nodes=1
-#SBATCH --cpus-per-task=1
+    #SBATCH --ntasks=1
-#SBATCH --time=168:0:0
+    #SBATCH --cpus-per-task=1
-export OMP_NUM_THREADS={}
+    #SBATCH --time=168:0:0
+    export OMP_NUM_THREADS={}
+    cd $PWD
+    $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
-mv traject traject.xyz""".format(opt.nproc),file=fout)
+if [-f traject.xyz]; then
-    os.system('sbatch run.sh')
+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':