Added ocaml qp_run

data/Makefile

@@ -1,6 +1,9 @@
-all: inputs
+all: inputs executables
 
-FORCE:
+.PHONY: inputs executables
 
-inputs: FORCE
+inputs: 
 	cd inputs ; $(MAKE) all_ezfio
+
+executables: 
+	$(MAKE) -C $(QPACKAGE_ROOT)/src executables && mv $(QPACKAGE_ROOT)/src/executables .

data/README.rst

@@ -8,6 +8,7 @@ These include:
 
 * Input data for the test suites 
 * Atomic basis sets
+* List of built executables 
 
 *Important*: EZFIO files are large and should not be tracked by git.
 

ocaml/Qpackage.ml

@@ -1,5 +1,6 @@
 open Core.Std;;
 open Qptypes;;
+open Qputils;;
 
 (** Variables related to the quantum package installation *)
 
@@ -11,7 +12,7 @@ Please source the quantum_package.rc file."
 ;;
 
 let bit_kind_size = lazy (
-  let filename = root^"/src/Bitmask/bitmasks_module.f90" in
+  let filename = root / "src/Bitmask/bitmasks_module.f90" in
   if not (Sys.file_exists_exn filename) then
      raise (Failure ("File "^filename^" not found"));
 
@@ -39,3 +40,26 @@ let bit_kind_size = lazy (
   in
   get_data lines )
 ;;
+
+let executables = lazy (
+  let filename = root / "data/executables" 
+  and func in_channel =
+    In_channel.input_lines in_channel
+     |> List.map ~f:(fun x ->
+         let e = String.split ~on:' ' x
+           |> List.map ~f:String.strip
+           |> List.filter ~f:(fun x -> x <> "")
+         in
+         match e with
+         | [a;b] -> (a,String.substr_replace_all ~pattern:"$QPACKAGE_ROOT" ~with_:root b)
+         | _ -> ("","")
+     )
+  in
+  In_channel.with_file filename ~f:func
+  |> List.sort ~cmp:(fun (x,_) (y,_) -> 
+      if x < y then -1
+      else if x > y then 1
+      else 0) 
+)
+
+

ocaml/qp_run.ml

@@ -0,0 +1,92 @@
+open Core.Std;;
+open Qputils;;
+
+let print_list () =
+  Lazy.force Qpackage.executables 
+  |> List.iter ~f:(fun (x,_) -> Printf.printf " * %s\n" x) 
+;;
+
+let run exe ezfio_file =
+
+  let time_start = Time.now() in
+
+  if (not (Sys.file_exists_exn ezfio_file)) then
+    failwith ("EZFIO directory "^ezfio_file^" not found");
+
+  let executables = Lazy.force Qpackage.executables in
+  if (not (List.exists ~f:(fun (x,_) -> x = exe) executables)) then
+    failwith ("Executable "^exe^" not found");
+
+  Printf.printf "===============\nQuantum Package\n===============\n\n";
+  Printf.printf "Date : %s\n\n%!" (Time.to_string time_start);
+
+  let output_dir = ezfio_file / "output" in
+  if (Sys.file_exists_exn output_dir) then
+    begin
+      Sys.ls_dir output_dir
+      |> List.iter ~f:(fun x -> Sys.remove (output_dir / x));
+      Unix.rmdir output_dir
+    end;
+  
+  let fifo_name = ezfio_file / ".fifo" in
+  if (Sys.file_exists_exn fifo_name) then
+    Sys.remove fifo_name;
+  Unix.mkfifo ~perm:0o664 fifo_name;
+  let script = Printf.sprintf "%s/scripts/follow_output.py %s &
+  echo $! > %s &" Qpackage.root ezfio_file fifo_name in
+  ignore (Sys.command script);
+
+  let pid = 
+    In_channel.with_file fifo_name ~f:(fun in_channel ->
+      In_channel.input_all in_channel |> String.strip )
+    |> Int.of_string
+    |> Pid.of_int
+  in
+  Sys.remove fifo_name;
+
+  let exe =
+    match (List.find ~f:(fun (x,_) -> x = exe) executables) with
+    | None -> assert false
+    | Some (_,x) -> x
+  in
+  match (Sys.command (exe^" "^ezfio_file)) with
+  | 0 -> ()
+  | i -> Printf.printf "Program exited with code %d.\n%!" i;
+  ;
+
+  Signal.send_exn (Signal.of_system_int 2) (`Pid pid);
+
+
+
+  (* Run the executable in the foreground
+   * ==================================== *)
+
+  let duration = Time.diff (Time.now()) time_start 
+  |> Core.Span.to_string in
+  Printf.printf "Wall time : %s\n\n" duration;
+;;
+
+let spec = 
+  let open Command.Spec in
+  empty
+  +> anon ("exectuable" %: string)
+  +> anon ("ezfio_file" %: string)
+;;
+
+let () =
+  Command.basic
+  ~summary: "Quantum Package command"
+  ~readme:( fun () -> "
+Executes a Quantum Package binary file among these:\ni\n"
+^ (Lazy.force Qpackage.executables
+    |> List.map ~f:(fun (x,_) -> Printf.sprintf " * %s" x )
+    |> String.concat ~sep:"\n" 
+    )
+  )
+  spec
+  (fun exe ezfio_file () ->
+    run exe ezfio_file
+  )
+  |> Command.run 
+;;
+

scripts/follow_output.py

@@ -54,7 +54,10 @@ def main():
   # Handle signals
   import signal
   def handler(signum,frame):
+    if F.running:
       F.running = False
+    else:
+      sys.exit(0)
 
   for i in [2, 15]:
    try:

src/Makefile

@@ -5,6 +5,8 @@ OBJ=
 
 include $(QPACKAGE_ROOT)/src/Makefile.common
 
+.PHONY: executables
+
 all: all_modules
 
 all_clean:
@@ -15,3 +17,9 @@ all_modules: $(NEEDED_MODULES)
 $(NEEDED_MODULES): FORCE
 	@cd $@ ; unset NEEDED_MODULES INCLUDE_DIRS ; make 
 
+executables:
+	rm -f executables ; \
+	for EXE in $$(find $(QPACKAGE_ROOT)/src -type f -executable | grep -e "$(QPACKAGE_ROOT)/src/[^/]*/[^/]*$$" ) ; \
+	  do printf "%-30s %s\n" $$(basename $$EXE) $$EXE | sed "s|$(QPACKAGE_ROOT)|\$$QPACKAGE_ROOT|g" >> executables ;\
+	done
+