LCPQ/qmcchem
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Code Releases Activity

Removed core

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This commit is contained in:
Anthony Scemama 2019-07-22 12:19:12 +02:00
parent b14fe1dc34
commit 5e25738f53
11 changed files with 38 additions and 26 deletions
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10
ocaml/Command_line.ml
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@ -12,12 +12,22 @@ type description = {
arg : argument ; arg : argument ;
} }
(* Mutable variables *)
let anon_args = ref [] let anon_args = ref []
and header_doc = ref "" and header_doc = ref ""
and description_doc = ref "" and description_doc = ref ""
and footer_doc = ref "" and footer_doc = ref ""
and specs = ref [] and specs = ref []
let reset () =
anon_args := [];
header_doc := "";
description_doc := "";
footer_doc := "";
specs := []
(* End mutable variables *)
let set_header_doc s = header_doc := s let set_header_doc s = header_doc := s
let set_description_doc s = description_doc := s let set_description_doc s = description_doc := s
let set_footer_doc s = footer_doc := s let set_footer_doc s = footer_doc := s

3
ocaml/Command_line.mli
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@ -124,3 +124,6 @@ val set_specs : description list -> unit
val anon_args : unit -> string list val anon_args : unit -> string list
(** Reset the internal state *)
val reset : unit -> unit

2
ocaml/Makefile
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@ -24,6 +24,8 @@ ALL_EXE=$(patsubst %.ml,%.native,$(wildcard qp_*.ml)) qmcchem.native
default: $(ALL_EXE) default: $(ALL_EXE)
mv qmcchem.native $(QMCCHEM_PATH)/bin/qmcchem
tests: $(ALL_TESTS) tests: $(ALL_TESTS)

2
ocaml/Qmcchem_debug.ml
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@ -62,7 +62,7 @@ let run ~t ezfio_filename=
let () = let command () =
let open Command_line in let open Command_line in
begin begin
set_header_doc (Sys.argv.(0) ^ " - QMC=Chem command"); set_header_doc (Sys.argv.(0) ^ " - QMC=Chem command");

2
ocaml/Qmcchem_edit.ml
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@ -274,7 +274,7 @@ let run ~c ?f ?t ?l ?m ?e ?et ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_filename =
write_input_in_ezfio ezfio_filename fields write_input_in_ezfio ezfio_filename fields
let () = let command () =
let open Command_line in let open Command_line in
begin begin
set_header_doc (Sys.argv.(0) ^ " - QMC=Chem command"); set_header_doc (Sys.argv.(0) ^ " - QMC=Chem command");

2
ocaml/Qmcchem_info.ml
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@ -12,7 +12,7 @@ let run ezfio_filename =
ignore @@ ignore @@
Unix.execv prog argv Unix.execv prog argv
let () = let command () =
let open Command_line in let open Command_line in
begin begin
set_header_doc (Sys.argv.(0) ^ " - QMC=Chem command"); set_header_doc (Sys.argv.(0) ^ " - QMC=Chem command");

2
ocaml/Qmcchem_md5.ml
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@ -120,7 +120,7 @@ let run ?c ?d ~l ~update ezfio_filename =
| _ -> handle_options () | _ -> handle_options ()
let () = let command () =
let open Command_line in let open Command_line in
begin begin
set_header_doc (Sys.argv.(0) ^ " - QMC=Chem command"); set_header_doc (Sys.argv.(0) ^ " - QMC=Chem command");

2
ocaml/Qmcchem_result.ml
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@ -206,7 +206,7 @@ let run ?a ?c ?e ?h ?t ?p ?rmin ?rmax ezfio_file =
display_summary ~range display_summary ~range
let () = let command () =
let open Command_line in let open Command_line in
begin begin
set_header_doc (Sys.argv.(0) ^ " - QMC=Chem command"); set_header_doc (Sys.argv.(0) ^ " - QMC=Chem command");

2
ocaml/Qmcchem_run.ml
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@ -192,7 +192,7 @@ let run a d ?q ?s ezfio_filename =
let () = let command () =
let open Command_line in let open Command_line in
begin begin
set_header_doc (Sys.argv.(0) ^ " - QMC=Chem command"); set_header_doc (Sys.argv.(0) ^ " - QMC=Chem command");

2
ocaml/Qmcchem_stop.ml
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@ -3,7 +3,7 @@ let run ezfio_filename =
Qputils.set_ezfio_filename ezfio_filename; Qputils.set_ezfio_filename ezfio_filename;
Status.write Status.Stopping Status.write Status.Stopping
let () = let command () =
let open Command_line in let open Command_line in
begin begin
set_header_doc (Sys.argv.(0) ^ " - QMC=Chem command"); set_header_doc (Sys.argv.(0) ^ " - QMC=Chem command");

35
ocaml/qmcchem.ml
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@ -1,9 +1,11 @@
let update_command_line () = let update_command_line () =
let last = Array.length Sys.argv - 1 in let last = (Array.length Sys.argv) - 2 in
Sys.argv.(0) <- Sys.argv.(0) ^ " " ^ Sys.argv.(1);
for i=1 to last do for i=1 to last do
Sys.argv.(i) <- Sys.argv.(i+1) Sys.argv.(i) <- Sys.argv.(i+1)
done; done;
Sys.argv.(last) <- "--" Sys.argv.(last+1) <- "--"
let () = let () =
@ -11,29 +13,24 @@ let () =
begin begin
set_header_doc (Sys.argv.(0) ^ " - QMC=Chem command"); set_header_doc (Sys.argv.(0) ^ " - QMC=Chem command");
set_description_doc "Driver for subcommands."; set_description_doc "Driver for subcommands.";
[ set_specs []
anonymous "COMMAND" Mandatory "[debug|edit|info|md5|result|run|stop]";
anonymous "EZFIO_DIR" Mandatory "EZFIO directory";
]
|> set_specs
end; end;
let command = if Array.length Sys.argv < 2 then
match Command_line.anon_args () with (Command_line.help (); failwith "Inconsistent command line");
| command :: ezfio_file :: [] -> command
| _ -> (Command_line.help () ; failwith "Inconsistent command line")
in
let command = Sys.argv.(1) in
update_command_line (); update_command_line ();
Command_line.reset ();
match command with match command with
| "debug" -> let open Qmcchem_debug in () | "debug" -> let open Qmcchem_debug in command ()
| "edit" -> let open Qmcchem_edit in () | "edit" -> let open Qmcchem_edit in command ()
| "info" -> let open Qmcchem_info in () | "info" -> let open Qmcchem_info in command ()
| "md5" -> let open Qmcchem_md5 in () | "md5" -> let open Qmcchem_md5 in command ()
| "result" -> let open Qmcchem_result in () | "result" -> let open Qmcchem_result in command ()
| "run" -> let open Qmcchem_run in () | "run" -> let open Qmcchem_run in command ()
| "stop" -> let open Qmcchem_stop in () | "stop" -> let open Qmcchem_stop in command ()
| _ -> (Command_line.help () ; failwith "Inconsistent command line") | _ -> (Command_line.help () ; failwith "Inconsistent command line")