diff --git a/.DS_Store b/.DS_Store
new file mode 100644
index 0000000..eed9f75
Binary files /dev/null and b/.DS_Store differ
diff --git a/bin/cmmde.py b/bin/cmmde.py
index ff2bf9b..2f34515 100755
--- a/bin/cmmde.py
+++ b/bin/cmmde.py
@@ -28,7 +28,7 @@ parser.add_argument('-m','--method',type=str,default='XTB2',help='Metode yang di
 parser.add_argument('-sfreq','--scalefreq',type=float,default=1, help='Faktor skala frekuensi yang digunakan.')
 # Input yang berkaitan dengan perhitungan menggunakan software DCDFTBMD
 parser.add_argument('-disp','--dispersion',type=str,default='None', help='Model koreksi dispersi jika menggunakan software DCDFTB. Pilihan: None, D3, D3BJ, D3H5.')
-parser.add_argument('-para','--parapath',type=str,default='/home/adit/opt/dftbplus/external/slakos/origin/3ob-3-1',help='Lokasi folder berisikan himpunan parameter DFTB yang akan digunakan.')
+parser.add_argument('-para','--parapath',type=str,default='/Users/adit/opt/dftbplus/external/slakos/origin/3ob-3-1',help='Lokasi folder berisikan himpunan parameter DFTB yang akan digunakan.')
 parser.add_argument('-iter','--iter',type=int,default=9999, help='Jumlah iterasi dalam optimasi geometri dan jenis perhitungan lainnya')
 parser.add_argument('-ens','--ensembel',type=str,default='NVE', help='Ensembel yang digunakan dalam simulasi dinamika molekul. Pilihan: NVE, NVT, dan NPT.')
 parser.add_argument('-tstat','--thermostat',type=str,default='andersen', help='Termostat yang digunakan dalam simulasi NVT. Pilihan: andersen,berendsen,dan nose')
@@ -180,6 +180,7 @@ parser.add_argument('-cpress','--cellpress',type=float,default=0.0,help='Tekanan
 parser.add_argument('-press_conv','--press_conv_thr',type=float,default=0.5,help='Kriteria konvergensi untuk tekanan sel. Default=0.5 kbar.')
 parser.add_argument('-nband','--nband',type=int,default=8,help='Jumlah tingkat energi yang ingin diplot dalam DOS.')
 parser.add_argument('-occ','--occ',type=str,default='tetrahedra',help='Metode smearing yang digunakan. Default: tetrahedra. Pilihan: smearing, tetrahedra_lin, tetrahedra_opt, fixed, from_input.')
+parser.add_argument("-slurm","--slurm",type=str,default="true",help="Apakah akan menggunakan slurm atau tidak. Default: true")
 
 opt=parser.parse_args(sys.argv[1:])
 
@@ -187,8 +188,9 @@ opt=parser.parse_args(sys.argv[1:])
 if ('.xyz' or '.pdb' or 'POSCAR' or '.vasp' or '.poscar') in opt.input:
     geom = opt.input
 elif '.mol2' in opt.input:
-    with open('run_babel.sh','w') as fout:
-        print("""#!/bin/bash
+    if opt.slurm == "true":
+        with open('run_babel.sh','w') as fout:
+            print("""#!/bin/bash
 #SBATCH --nodes=1
 #SBATCH --ntasks=1
 #SBATCH --cpus-per-task=1
@@ -196,20 +198,37 @@ elif '.mol2' in opt.input:
 export OMP_NUM_THREADS={}
 cd $PWD
 obabel {} -O geom.xyz""".format(opt.nproc,opt.input),file=fout)
-    os.system('sbatch run_babel.sh')
+        os.system('sbatch run_babel.sh')
+    else:
+        with open('run_babel.sh','w') as fout:
+            print("""#!/bin/bash
+export OMP_NUM_THREADS={}
+cd $PWD
+obabel {} -O geom.xyz""".format(opt.nproc,opt.input),file=fout)
+        os.system("chmod +x run_babel.sh")
+        os.system('./run_babel.sh')
     geom = 'geom.xyz'
 elif ('.mol2' not in opt.input and '.xyz' not in opt.input and '.pdb' not in opt.input and '.vasp' not in opt.input and '.poscar' not in opt.input and 'POSCAR' not in opt.input and '.gen' not in opt.input):
     os.system("echo '{}' > geom.smi".format(opt.input))
-    with open('run_babel.sh','w') as fout:
-        print("""#!/bin/bash
-#SBATCH --nodes=1
-#SBATCH --ntasks=1
-#SBATCH --cpus-per-task=1
-#SBATCH --time=168:0:0
-export OMP_NUM_THREADS={}
-cd $PWD
-obabel geom.smi -O geom.xyz --gen3d""".format(opt.nproc),file=fout)
-    os.system('sbatch run_babel.sh')
+    if opt.slurm == "true":
+        with open('run_babel.sh','w') as fout:
+            print("""#!/bin/bash
+    #SBATCH --nodes=1
+    #SBATCH --ntasks=1
+    #SBATCH --cpus-per-task=1
+    #SBATCH --time=168:0:0
+    export OMP_NUM_THREADS={}
+    cd $PWD
+    obabel geom.smi -O geom.xyz --gen3d""".format(opt.nproc),file=fout)
+        os.system('sbatch run_babel.sh')
+    else:
+        with open('run_babel.sh','w') as fout:
+            print("""#!/bin/bash
+    export OMP_NUM_THREADS={}
+    cd $PWD
+    obabel geom.smi -O geom.xyz --gen3d""".format(opt.nproc),file=fout)
+        os.system("chmod +x run_babel.sh")
+        os.system('./run_babel.sh')
     while not os.path.exists('geom.xyz'):
         time.sleep(3)
     geom = 'geom.xyz'
@@ -236,6 +255,7 @@ if opt.software == 'dock':
         addcharge(opt.input,opt.chargetype)
     if opt.job == 'sphgen':
         sphgen(opt.input)
+    if opt.slurm == 'true':
         with open('run_sphgen.sh','w') as fout:
             print("""#!/bin/bash
 #SBATCH --nodes=1
@@ -247,46 +267,81 @@ cd $PWD
 $DOCK_DIR/sphgen
 $DOCK_DIR/sphere_selector protein.sph {} {}""".format(opt.nproc,opt.ligand,opt.dockrange),file=fout)
         os.system("sbatch run_sphgen.sh")
-
+    else:
+        with open('run_sphgen.sh','w') as fout:
+            print("""#!/bin/bash
+export OMP_NUM_THREADS={}
+cd $PWD
+$DOCK_DIR/sphgen
+$DOCK_DIR/sphere_selector protein.sph {} {}""".format(opt.nproc,opt.ligand,opt.dockrange),file=fout)
+        os.system("chmod +x run_sphgen.sh")
+        os.system("./run_sphgen.sh")
     if opt.job == 'showsphere':
         showsphere()
     if opt.job == 'gridgen':
         gridgen(opt.input)
-        with open('run_grid.sh','w') as fout:
-            print("""#!/bin/bash
-#SBATCH --nodes=1
-#SBATCH --ntasks=1
-#SBATCH --cpus-per-task=1
-#SBATCH --time=168:0:0
-export OMP_NUM_THREADS={}
-cd $PWD
-$DOCK_DIR/grid -i grid.in""".format(opt.nproc),file=fout)
-        os.system("sbatch run_grid.sh")
-
+        if opt.slurm == "true":
+            with open('run_grid.sh','w') as fout:
+                print("""#!/bin/bash
+    #SBATCH --nodes=1
+    #SBATCH --ntasks=1
+    #SBATCH --cpus-per-task=1
+    #SBATCH --time=168:0:0
+    export OMP_NUM_THREADS={}
+    cd $PWD
+    $DOCK_DIR/grid -i grid.in""".format(opt.nproc),file=fout)
+            os.system("sbatch run_grid.sh")
+        else:
+            with open('run_grid.sh','w') as fout:
+                print("""#!/bin/bash
+    export OMP_NUM_THREADS={}
+    cd $PWD
+    $DOCK_DIR/grid -i grid.in""".format(opt.nproc),file=fout)
+            os.system("chmod +x run_grid.sh")
+            os.system("./run_grid.sh")
+    
     if opt.job == 'rigiddock':
         rigiddock(opt.ligand,opt.calcrmsd)
-        with open('run_rigiddock.sh','w') as fout:
-            print("""#!/bin/bash
-#SBATCH --nodes=1
-#SBATCH --ntasks=1
-#SBATCH --cpus-per-task=1
-#SBATCH --time=168:0:0
-export OMP_NUM_THREADS={}
-cd $PWD
-$DOCK_DIR/dock6 -i rigid.in -o rigid.out""".format(opt.nproc),file=fout)
-        os.system("sbatch run_rigiddock.sh")
+        if opt.slurm == "true":
+            with open('run_rigiddock.sh','w') as fout:
+                print("""#!/bin/bash
+    #SBATCH --nodes=1
+    #SBATCH --ntasks=1
+    #SBATCH --cpus-per-task=1
+    #SBATCH --time=168:0:0
+    export OMP_NUM_THREADS={}
+    cd $PWD
+    $DOCK_DIR/dock6 -i rigid.in -o rigid.out""".format(opt.nproc),file=fout)
+            os.system("sbatch run_rigiddock.sh")
+        else:
+            with open('run_rigiddock.sh','w') as fout:
+                print("""#!/bin/bash
+    export OMP_NUM_THREADS={}
+    cd $PWD
+    $DOCK_DIR/dock6 -i rigid.in -o rigid.out""".format(opt.nproc),file=fout)
+            os.system("chmod +x run_rigiddock.sh")
+            os.system("./run_rigiddock.sh")
     if opt.job == 'flexdock':
         flexdock(opt.ligand,opt.calcrmsd)
-        with open('run_flexdock.sh','w') as fout:
-            print("""#!/bin/bash
-#SBATCH --nodes=1
-#SBATCH --ntasks=1
-#SBATCH --cpus-per-task=1
-#SBATCH --time=168:0:0
-export OMP_NUM_THREADS={}
-cd $PWD
-$DOCK_DIR/dock6 -i flex.in -o flex.out""".format(opt.nproc),file=fout)
-        os.system("sbatch run_flexdock.sh")
+        if opt.slurm == "true":
+            with open('run_flexdock.sh','w') as fout:
+                print("""#!/bin/bash
+    #SBATCH --nodes=1
+    #SBATCH --ntasks=1
+    #SBATCH --cpus-per-task=1
+    #SBATCH --time=168:0:0
+    export OMP_NUM_THREADS={}
+    cd $PWD
+    $DOCK_DIR/dock6 -i flex.in -o flex.out""".format(opt.nproc),file=fout)
+            os.system("sbatch run_flexdock.sh")
+        else:
+            with open('run_flexdock.sh','w') as fout:
+                print("""#!/bin/bash
+    export OMP_NUM_THREADS={}
+    cd $PWD
+    $DOCK_DIR/dock6 -i flex.in -o flex.out""".format(opt.nproc),file=fout)
+            os.system("chmod +x run_flexdock.sh")
+            os.system("./run_flexdock.sh")
     if opt.job == 'translig':
         translig(opt.ligand)
 
@@ -312,17 +367,27 @@ if opt.software == 'dftb':
         geom = 'in.gen'
 
     dftb(geom,opt.job,opt.activeatoms,opt.method,opt.parapath,opt.dispersion,opt.kpts,opt.hcorr)
-    with open('run.sh','w') as fout:
-        print("""#!/bin/bash
-#SBATCH --nodes=1
-#SBATCH --ntasks=1
-#SBATCH --cpus-per-task=1
-#SBATCH --time=168:0:0
-export OMP_NUM_THREADS={}
-cd $PWD
-cp cmmd.in dftb_in.hsd
-$DFTB_COMMAND cmmd.in > cmmd.out""".format(opt.nproc),file=fout)
-    os.system('sbatch run.sh')
+    if opt.slurm == "true":
+        with open('run.sh','w') as fout:
+            print("""#!/bin/bash
+    #SBATCH --nodes=1
+    #SBATCH --ntasks=1
+    #SBATCH --cpus-per-task=1
+    #SBATCH --time=168:0:0
+    export OMP_NUM_THREADS={}
+    cd $PWD
+    cp cmmd.in dftb_in.hsd
+    $DFTB_COMMAND cmmd.in > cmmd.out""".format(opt.nproc),file=fout)
+        os.system('sbatch run.sh')
+    else:
+        with open('run.sh','w') as fout:
+            print("""#!/bin/bash
+    export OMP_NUM_THREADS={}
+    cd $PWD
+    cp cmmd.in dftb_in.hsd
+    $DFTB_COMMAND cmmd.in > cmmd.out""".format(opt.nproc),file=fout)
+        os.system("chmod +x run.sh")
+        os.system('./run.sh')
 
 
 if opt.software == 'qe':
@@ -330,33 +395,47 @@ if opt.software == 'qe':
 
 # RUNNING SCRIPT
 if opt.software == 'orca':
-    with open('run.sh','w') as fout:
-        print("""#!/bin/bash
-#SBATCH --nodes=1
-#SBATCH --ntasks=1
-#SBATCH --cpus-per-task={}
-#SBATCH --time=168:0:0
-export LD_LIBRARY_PATH=/home/adit/opt/openmpi411/lib:$LD_LIBRARY_PATH
-export PATH=/home/adit/opt/openmpi411/bin:$PATH
-export OMP_NUM_THREADS=1
-cd $PWD
-$ORCA_COMMAND cmmd.in > cmmd.out --oversubscribe""".format(opt.nproc),file=fout)
-    os.system('sbatch run.sh')
-
+    if opt.slurm=="true":
+        with open('run.sh','w') as fout:
+            print("""#!/bin/bash
+    #SBATCH --nodes=1
+    #SBATCH --ntasks=1
+    #SBATCH --cpus-per-task={}
+    #SBATCH --time=168:0:0
+    export LD_LIBRARY_PATH=/home/adit/opt/openmpi411/lib:$LD_LIBRARY_PATH
+    export PATH=/home/adit/opt/openmpi411/bin:$PATH
+    export OMP_NUM_THREADS=1
+    cd $PWD
+    $ORCA_COMMAND cmmd.in > cmmd.out --oversubscribe""".format(opt.nproc),file=fout)
+        os.system('sbatch run.sh')
+    else:
+        with open('run.sh','w') as fout:
+            print("""#!/bin/bash
+    cd $PWD
+    $ORCA_COMMAND cmmd.in > cmmd.out --oversubscribe""",file=fout)
+        os.system("chmod +x run.sh")
+        os.system('./run.sh')
 if opt.software == 'nwchem':
-    with open('run.sh','w') as fout:
-        print("""#!/bin/bash
-#SBATCH --nodes=1
-#SBATCH --ntasks=1
-#SBATCH --cpus-per-task={}
-#SBATCH --time=168:0:0
-export LD_LIBRARY_PATH=/home/adit/opt/openmpi411/lib:$LD_LIBRARY_PATH
-export PATH=/home/adit/opt/openmpi411/bin:$PATH
-export OMP_NUM_THREADS=1
-cd $PWD
-$NWCHEM_COMMAND cmmd.in > cmmd.out""".format(opt.nproc),file=fout)
-    os.system('sbatch run.sh')
-
+    if opt.slurm=="true":
+        with open('run.sh','w') as fout:
+            print("""#!/bin/bash
+    #SBATCH --nodes=1
+    #SBATCH --ntasks=1
+    #SBATCH --cpus-per-task={}
+    #SBATCH --time=168:0:0
+    export LD_LIBRARY_PATH=/home/adit/opt/openmpi411/lib:$LD_LIBRARY_PATH
+    export PATH=/home/adit/opt/openmpi411/bin:$PATH
+    export OMP_NUM_THREADS=1
+    cd $PWD
+    $NWCHEM_COMMAND cmmd.in > cmmd.out""".format(opt.nproc),file=fout)
+        os.system('sbatch run.sh')
+    else:
+        with open('run.sh','w') as fout:
+            print("""#!/bin/bash
+    cd $PWD
+    $NWCHEM_COMMAND cmmd.in > cmmd.out""",file=fout)
+        os.system("chmod +x run.sh")
+        os.system('./run.sh')
 if opt.software == 'qe':
     with open('run.sh','w') as fout:
         print("""#!/bin/bash
@@ -403,4 +482,4 @@ if opt.job == 'ligprep' and opt.software == 'gmx':
 
 # Program XTB Standalone
 if opt.software == 'xtb':
-	xtb(opt.job,geom,opt.nproc,opt.produk,opt.temp,opt.nrun,opt.npoint,opt.anopt,opt.kpush,opt.kpull,opt.ppull,opt.alp,opt.distance,opt.angle,opt.dihedral,opt.scanmode,opt.iter,opt.scan,opt.solvent,opt.charge,opt.mult,opt.method,opt.fixedatoms,opt.fixedelements)
\ No newline at end of file
+    xtb(opt.job,geom,opt.nproc,opt.produk,opt.temp,opt.nrun,opt.npoint,opt.anopt,opt.kpush,opt.kpull,opt.ppull,opt.alp,opt.distance,opt.angle,opt.dihedral,opt.scanmode,opt.iter,opt.scan,opt.solvent,opt.charge,opt.mult,opt.method,opt.fixedatoms,opt.fixedelements,opt.slurm)
\ No newline at end of file
diff --git a/lib/__pycache__/cmmde_dcdftb.cpython-39.pyc b/lib/__pycache__/cmmde_dcdftb.cpython-39.pyc
index fc3bff7..1bd29b6 100644
Binary files a/lib/__pycache__/cmmde_dcdftb.cpython-39.pyc and b/lib/__pycache__/cmmde_dcdftb.cpython-39.pyc differ
diff --git a/lib/__pycache__/cmmde_dftb.cpython-39.pyc b/lib/__pycache__/cmmde_dftb.cpython-39.pyc
index 0d50f6e..972b52a 100644
Binary files a/lib/__pycache__/cmmde_dftb.cpython-39.pyc and b/lib/__pycache__/cmmde_dftb.cpython-39.pyc differ
diff --git a/lib/__pycache__/cmmde_dock.cpython-39.pyc b/lib/__pycache__/cmmde_dock.cpython-39.pyc
index 03062f1..281c720 100644
Binary files a/lib/__pycache__/cmmde_dock.cpython-39.pyc and b/lib/__pycache__/cmmde_dock.cpython-39.pyc differ
diff --git a/lib/__pycache__/cmmde_hubbard.cpython-39.pyc b/lib/__pycache__/cmmde_hubbard.cpython-39.pyc
index a405000..54a17fc 100644
Binary files a/lib/__pycache__/cmmde_hubbard.cpython-39.pyc and b/lib/__pycache__/cmmde_hubbard.cpython-39.pyc differ
diff --git a/lib/__pycache__/cmmde_mass.cpython-39.pyc b/lib/__pycache__/cmmde_mass.cpython-39.pyc
index 808a9a7..81768b0 100644
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diff --git a/lib/__pycache__/cmmde_mdpro.cpython-39.pyc b/lib/__pycache__/cmmde_mdpro.cpython-39.pyc
index 1e6f13e..e1358d3 100644
Binary files a/lib/__pycache__/cmmde_mdpro.cpython-39.pyc and b/lib/__pycache__/cmmde_mdpro.cpython-39.pyc differ
diff --git a/lib/__pycache__/cmmde_nw.cpython-39.pyc b/lib/__pycache__/cmmde_nw.cpython-39.pyc
index 35d584c..ef317ea 100644
Binary files a/lib/__pycache__/cmmde_nw.cpython-39.pyc and b/lib/__pycache__/cmmde_nw.cpython-39.pyc differ
diff --git a/lib/__pycache__/cmmde_orca.cpython-39.pyc b/lib/__pycache__/cmmde_orca.cpython-39.pyc
index e3a9b1d..b349c43 100644
Binary files a/lib/__pycache__/cmmde_orca.cpython-39.pyc and b/lib/__pycache__/cmmde_orca.cpython-39.pyc differ
diff --git a/lib/__pycache__/cmmde_qe.cpython-39.pyc b/lib/__pycache__/cmmde_qe.cpython-39.pyc
index 1d879c8..1c24dd8 100644
Binary files a/lib/__pycache__/cmmde_qe.cpython-39.pyc and b/lib/__pycache__/cmmde_qe.cpython-39.pyc differ
diff --git a/lib/__pycache__/cmmde_xtb.cpython-39.pyc b/lib/__pycache__/cmmde_xtb.cpython-39.pyc
index 87b6b7d..947f533 100644
Binary files a/lib/__pycache__/cmmde_xtb.cpython-39.pyc and b/lib/__pycache__/cmmde_xtb.cpython-39.pyc differ
diff --git a/lib/cmmde_hubbard.py b/lib/cmmde_hubbard.py
index 49375e8..406ab7d 100755
--- a/lib/cmmde_hubbard.py
+++ b/lib/cmmde_hubbard.py
@@ -2,6 +2,7 @@ def azimuth(element):
     # Pemetaan bilangan kuantum azimut maksimum untuk masing-masing unsur    
     azimuth = {
     'Cl' : '3',
+    'Al' : '3',
     'H': '1',
     'Cu': '3',
     'O' : '2',
diff --git a/lib/cmmde_xtb.py b/lib/cmmde_xtb.py
index a99a6de..2d3875a 100755
--- a/lib/cmmde_xtb.py
+++ b/lib/cmmde_xtb.py
@@ -1,14 +1,18 @@
 # CMMDE function for xTB standalone program
 import os
-def xtb(job,geom,nproc,product,temperature,nrun,npoint,anopt,kpush,kpull,ppull,alp,distance,angle,dihedral,scanmode,maxiter,scan,solvent,charge,mult,method,fixedatoms,fixedelements):
+def xtb(job,geom,nproc,product,temperature,nrun,npoint,anopt,kpush,kpull,ppull,alp,distance,angle,dihedral,scanmode,maxiter,scan,solvent,charge,mult,method,fixedatoms,fixedelements,slurm):
 	with open('run.sh','w') as fout:
-		print("""#!/bin/bash
+		if slurm == "true":
+			print("""#!/bin/bash
 #SBATCH --nodes=1
 #SBATCH --ntasks=1
 #SBATCH --cpus-per-task=1
 #SBATCH --time=168:0:0
 export OMP_NUM_THREADS={}
-cd $PWD""".format(nproc),file=fout)
+cd $PWD""".format(nproc), file=fout)
+		else:
+			print("""#!/bin/bash
+export OMP_NUM_THREADS={}""".format(nproc),file=fout)
 		meth = ''
 		if 'GFN-FF' in method or 'gfnff' in method:
 			meth += '--gfnff'
@@ -108,9 +112,13 @@ $end""".format(nrun,npoint,anopt,kpush,kpull,ppull,alp),file=f)
 			print("""$opt
   maxcycle = {}""".format(maxiter),file=f)
 
-
-	os.system('sbatch run.sh')
+	if slurm == "true":
+		os.system('sbatch run.sh')
+	else:
+		os.system('chmod +x run.sh')
+		os.system('./run.sh')
 	
 
 	
 
+	
\ No newline at end of file