PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-11 22:03:55 +02:00
Code Releases Activity

dummy args in ocaml

Browse Source
This commit is contained in:
Anthony Scemama 2022-06-22 23:19:18 +02:00
parent f1a9a22399
commit 0407def678
3 changed files with 4 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
external/qp2-dependencies vendored

@ -1 +1 @@
Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0 Subproject commit 242151e03d1d6bf042387226431d82d35845686a

4
ocaml/Molecule.ml
View File

@ -101,7 +101,7 @@ let to_string_general ~f m =
|> String.concat "\n" |> String.concat "\n"
let to_string = let to_string =
to_string_general ~f:(fun x -> Atom.to_string Units.Angstrom x) to_string_general ~f:(fun x -> Atom.to_string ~units:Units.Angstrom x)
let to_xyz = let to_xyz =
to_string_general ~f:Atom.to_xyz to_string_general ~f:Atom.to_xyz
@ -113,7 +113,7 @@ let of_xyz_string
s = s =
let l = String_ext.split s ~on:'\n' let l = String_ext.split s ~on:'\n'
|> List.filter (fun x -> x <> "") |> List.filter (fun x -> x <> "")
|> list_map (fun x -> Atom.of_string units x) |> list_map (fun x -> Atom.of_string ~units x)
in in
let ne = ( get_charge { let ne = ( get_charge {
nuclei=l ; nuclei=l ;

2
ocaml/qp_run.ml
View File

@ -110,7 +110,7 @@ let run slave ?prefix exe ezfio_file =
let task_thread = let task_thread =
let thread = let thread =
Thread.create ( fun () -> Thread.create ( fun () ->
TaskServer.run port_number ) TaskServer.run ~port:port_number )
in in
thread (); thread ();
in in