Compiles

ocaml/Element.ml

@@ -14,7 +14,7 @@ type t =
 [@@deriving sexp]
 
 let of_string x = 
-  match (String.capitalize_ascii (String.lowercase x)) with
+  match (String.capitalize (String.lowercase x)) with
 |  "X"   |  "Dummy"       ->  X
 |  "H"   |  "Hydrogen"    ->  H
 |  "He"  |  "Helium"      ->  He

plugins/All_singles/H_apply.irp.f

@@ -4,21 +4,18 @@ from generate_h_apply import *
 
 s = H_apply("just_1h_1p")
 s.set_selection_pt2("epstein_nesbet_2x2")
-s.unset_skip()
 s.filter_only_1h1p()
 print s
 
 
 s = H_apply("just_2p")
 s.set_selection_pt2("epstein_nesbet_2x2")
-s.unset_skip()
 s.filter_only_2p()
 print s
 
 
 s = H_apply("just_1p")
 s.set_selection_pt2("epstein_nesbet_2x2")
-s.unset_skip()
 s.filter_only_1p()
 print s
 
@@ -26,14 +23,12 @@ print s
 
 s = H_apply("just_1h_1p_singles",do_double_exc=False)
 s.set_selection_pt2("epstein_nesbet_2x2")
-s.unset_skip()
 s.filter_only_1h1p()
 print s
 
 
 s = H_apply("just_mono",do_double_exc=False)
 s.set_selection_pt2("epstein_nesbet_2x2")
-s.unset_skip()
 print s
 
 END_SHELL

plugins/Symmetry/find_sym.irp.f

@@ -233,8 +233,9 @@ BEGIN_PROVIDER [ character*16, point_group ]
 ! Point group of the molecule
  END_DOC
 
-  character*2, save  :: i_to_a(24) = (/ '1', '2', '3', '4', '5', '6', '7', '8', '9', '10', '11', '12',&
-      '13', '14', '15', '16', '17', '18', '19', '20', '21', '22', '23', '24'  /)
+  character*2, save  :: i_to_a(24) = (/ ' 1', ' 2', ' 3', ' 4', ' 5', ' 6', ' 7', ' 8', ' 9', &
+      '10', '11', '12', '13', '14', '15', '16', '17', '18', '19', '20', &
+      '21', '22', '23', '24'  /)
   point_group = 'C1'
   if (molecule_is_linear) then
     if (molecule_has_center_of_inversion) then

src/Determinants/EZFIO.cfg

@@ -123,6 +123,5 @@ default: 90000
 type: double precision
 doc: Weight of the states in state-average calculations.
 interface: ezfio
-default: 1.
 size: (determinants.n_states)