exe update

GFN2all_crd.cpp

@@ -67,7 +67,7 @@ int main(int argc, char** argv) {
   std::cout << "T electron = " << Telec << std::endl;
 
   //allocate molecules
-  Molecule Mol1(argv[1],charge,1,"C1");
+  Molecule Mol1(argv[1],charge,1,"C1", false);
   
   //define method and basis set
   BSet basis(Mol1,"gfn2");

GFN2all_crd_update1.exe

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:51ae3dd4f618a652ac02f5544fdd98a0e539f1935e343ceb143773b5d18c02e0
+oid sha256:5afba0b6ca086dc43f079f883a940ade6614a3db0be1c7a8878c41818659ffc1
 size 6962680

app.py

@@ -106,12 +106,13 @@ def get_feature_visualization(input_f,input_format, features, xyz):
     view = py3Dmol.view(width=620, height=620, viewergrid=(2,2))
     view.setBackgroundColor('white')
     view.addModel(input_f, input_format, viewer=(0,0))
-    #view.addModel(input_f, input_format, viewer=(0,1))
-    #view.addModel(input_f, input_format, viewer=(1,0))
+    view.addModel(input_f, input_format, viewer=(0,1))
+    view.addModel(input_f, input_format, viewer=(1,0))
+    view.addModel(input_f, input_format, viewer=(1,0))
     view.setStyle({'stick': {'colorscheme': {'prop': 'resi', 'C': '#cccccc'}}}, viewer=(0,0))
-    #view.setStyle({'stick': {'colorscheme': {'prop': 'resi', 'C': '#cccccc'}}}, viewer=(0,1))
-    #view.setStyle({'stick': {'colorscheme': {'prop': 'resi', 'C': '#cccccc'}}}, viewer=(1,0))
-    #view.setStyle({'stick': {'colorscheme': {'prop': 'resi', 'C': '#cccccc'}}}, viewer=(0,1))
+    view.setStyle({'stick': {'colorscheme': {'prop': 'resi', 'C': '#cccccc'}}}, viewer=(0,1))
+    view.setStyle({'stick': {'colorscheme': {'prop': 'resi', 'C': '#cccccc'}}}, viewer=(1,0))
+    view.setStyle({'stick': {'colorscheme': {'prop': 'resi', 'C': '#cccccc'}}}, viewer=(0,1))
     print('features', features)
     add_spheres_feature_view(view, features["fetchatomicprops"]["charges"], xyz, (0,1), 1.0, '#4c4e9e')
     add_spheres_feature_view(view, features["fetchatomicprops"]["polarisabilities"], xyz, (1,0), 1.0, '#809BAC')

run_gfn.py

@@ -23,7 +23,7 @@ def ReadXYZ(filename):
 
 def run_gfn2(argv):
     #arguments and give them default values
-    exe = "./GFN2all_crd.exe"
+    exe = "./GFN2all_crd_update1.exe"
     geometryfile = ""
     charge = "0"
     Telec = "300"