mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-16 04:31:32 +02:00
This commit is contained in:
parent
fdd6392d57
commit
a29c67a738
@ -8,14 +8,14 @@ open Sexplib.Std
|
||||
|
||||
(** Interactive editing of the input.
|
||||
|
||||
WARNING
|
||||
WARNING
|
||||
This file is automatically generated by
|
||||
`${{QP_ROOT}}/scripts/ezfio_interface/ei_handler.py`
|
||||
*)
|
||||
|
||||
|
||||
(** Keywords used to define input sections *)
|
||||
type keyword =
|
||||
type keyword =
|
||||
| Ao_basis
|
||||
| Determinants_by_hand
|
||||
| Electrons
|
||||
@ -37,7 +37,7 @@ let keyword_to_string = function
|
||||
|
||||
|
||||
(** Create the header of the temporary file *)
|
||||
let file_header filename =
|
||||
let file_header filename =
|
||||
Printf.sprintf "
|
||||
==================================================================
|
||||
Quantum Package
|
||||
@ -47,7 +47,7 @@ Editing file `%s`
|
||||
|
||||
" filename
|
||||
|
||||
|
||||
|
||||
|
||||
(** Creates the header of a section *)
|
||||
let make_header kw =
|
||||
@ -58,14 +58,14 @@ let make_header kw =
|
||||
|
||||
|
||||
(** Returns the rst string of section [s] *)
|
||||
let get s =
|
||||
let get s =
|
||||
let header = (make_header s) in
|
||||
let f (read,to_rst) =
|
||||
let f (read,to_rst) =
|
||||
match read () with
|
||||
| Some text -> header ^ (Rst_string.to_string (to_rst text))
|
||||
| None -> ""
|
||||
in
|
||||
let rst =
|
||||
let rst =
|
||||
try
|
||||
begin
|
||||
let open Input in
|
||||
@ -84,27 +84,27 @@ let get s =
|
||||
end
|
||||
with
|
||||
| Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "")
|
||||
in
|
||||
in
|
||||
rst
|
||||
|
||||
|
||||
|
||||
(** Applies the changes from the string [str] corresponding to section [s] *)
|
||||
let set str s =
|
||||
let set str s =
|
||||
let header = (make_header s) in
|
||||
match String_ext.substr_index ~pos:0 ~pattern:header str with
|
||||
| None -> ()
|
||||
| Some idx ->
|
||||
| Some idx ->
|
||||
begin
|
||||
let index_begin = idx + (String.length header) in
|
||||
let index_end =
|
||||
let index_end =
|
||||
match ( String_ext.substr_index ~pos:(index_begin+(String.length header)+1)
|
||||
~pattern:"==" str) with
|
||||
| Some i -> i
|
||||
| None -> String.length str
|
||||
in
|
||||
let l = index_end - index_begin in
|
||||
let str = String.sub str index_begin l
|
||||
let str = String.sub str index_begin l
|
||||
|> Rst_string.of_string
|
||||
in
|
||||
let write (of_rst,w) s =
|
||||
@ -129,28 +129,36 @@ let set str s =
|
||||
|
||||
|
||||
(** Creates the temporary file for interactive editing *)
|
||||
let create_temp_file ezfio_filename fields =
|
||||
let temp_filename = Filename.temp_file "qp_edit_" ".rst" in
|
||||
let create_temp_file ?filename ezfio_filename fields =
|
||||
let temp_filename =
|
||||
match filename with
|
||||
| None -> Filename.temp_file "qp_edit_" ".rst"
|
||||
| Some f -> f
|
||||
in
|
||||
let () =
|
||||
match filename with
|
||||
| None -> at_exit (fun () -> Sys.remove temp_filename)
|
||||
| _ -> ()
|
||||
in
|
||||
begin
|
||||
let oc = open_out temp_filename in
|
||||
(file_header ezfio_filename) :: (List.map get fields)
|
||||
|> String.concat "\n"
|
||||
(file_header ezfio_filename) :: (List.map get fields)
|
||||
|> String.concat "\n"
|
||||
|> Printf.fprintf oc "%s";
|
||||
close_out oc;
|
||||
at_exit (fun () -> Sys.remove temp_filename);
|
||||
temp_filename
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
let run check_only ?ndet ?state ezfio_filename =
|
||||
|
||||
let run check_only ?ndet ?state ?read ?write ezfio_filename =
|
||||
|
||||
(* Set check_only if the arguments are not empty *)
|
||||
let check_only =
|
||||
match ndet, state with
|
||||
| None, None -> check_only
|
||||
match ndet, state, read with
|
||||
| None, None, None -> check_only
|
||||
| _ -> true
|
||||
in
|
||||
|
||||
@ -163,7 +171,7 @@ let run check_only ?ndet ?state ezfio_filename =
|
||||
(* Clean qp_stop status *)
|
||||
[ "qpstop" ; "qpkill" ]
|
||||
|> List.iter (fun f ->
|
||||
let stopfile =
|
||||
let stopfile =
|
||||
Filename.concat (Qpackage.ezfio_work ezfio_filename) f
|
||||
in
|
||||
if Sys.file_exists stopfile then
|
||||
@ -173,7 +181,7 @@ let run check_only ?ndet ?state ezfio_filename =
|
||||
(* Reorder basis set *)
|
||||
begin
|
||||
match Input.Ao_basis.read() with
|
||||
| Some aos ->
|
||||
| Some aos ->
|
||||
let ordering = Input.Ao_basis.ordering aos in
|
||||
let test = Array.copy ordering in
|
||||
Array.sort compare test ;
|
||||
@ -184,7 +192,7 @@ let run check_only ?ndet ?state ezfio_filename =
|
||||
Input.Ao_basis.write new_aos;
|
||||
match Input.Mo_basis.read() with
|
||||
| None -> ()
|
||||
| Some mos ->
|
||||
| Some mos ->
|
||||
let new_mos = Input.Mo_basis.reorder mos ordering in
|
||||
Input.Mo_basis.write new_mos
|
||||
end
|
||||
@ -200,7 +208,7 @@ let run check_only ?ndet ?state ezfio_filename =
|
||||
begin
|
||||
match state with
|
||||
| None -> ()
|
||||
| Some range ->
|
||||
| Some range ->
|
||||
begin
|
||||
Input.Determinants_by_hand.extract_states range
|
||||
end
|
||||
@ -210,14 +218,14 @@ let run check_only ?ndet ?state ezfio_filename =
|
||||
(*
|
||||
let output = (file_header ezfio_filename) :: (
|
||||
List.map get [
|
||||
Ao_basis ;
|
||||
Mo_basis ;
|
||||
Ao_basis ;
|
||||
Mo_basis ;
|
||||
])
|
||||
in
|
||||
String.concat output
|
||||
|> print_string
|
||||
*)
|
||||
|
||||
|
||||
let tasks = [
|
||||
Nuclei_by_hand ;
|
||||
Ao_basis;
|
||||
@ -230,33 +238,41 @@ let run check_only ?ndet ?state ezfio_filename =
|
||||
|
||||
(* Create the temp file *)
|
||||
let temp_filename =
|
||||
create_temp_file ezfio_filename tasks
|
||||
match read, write with
|
||||
| None, None -> create_temp_file ezfio_filename tasks
|
||||
| Some filename, None -> filename
|
||||
| None, filename -> create_temp_file ?filename ezfio_filename tasks
|
||||
| x, y -> failwith "read and write options are incompatible"
|
||||
in
|
||||
|
||||
(* Open the temp file with external editor *)
|
||||
let editor =
|
||||
try Sys.getenv "EDITOR"
|
||||
with Not_found -> "vi"
|
||||
|
||||
let () =
|
||||
match check_only with
|
||||
| true -> ()
|
||||
| false ->
|
||||
begin
|
||||
(* Open the temp file with external editor *)
|
||||
let editor =
|
||||
try Sys.getenv "EDITOR"
|
||||
with Not_found -> "vi"
|
||||
in
|
||||
Printf.sprintf "%s %s" editor temp_filename
|
||||
|> Sys.command |> ignore
|
||||
end
|
||||
in
|
||||
|
||||
match check_only with
|
||||
| true -> ()
|
||||
| false ->
|
||||
Printf.sprintf "%s %s" editor temp_filename
|
||||
|> Sys.command |> ignore
|
||||
;
|
||||
|
||||
(* Re-read the temp file *)
|
||||
let temp_string =
|
||||
let ic = open_in temp_filename in
|
||||
let result =
|
||||
input_lines ic
|
||||
|> String.concat "\n"
|
||||
if write = None then
|
||||
(* Re-read the temp file *)
|
||||
let temp_string =
|
||||
let ic = open_in temp_filename in
|
||||
let result =
|
||||
input_lines ic
|
||||
|> String.concat "\n"
|
||||
in
|
||||
close_in ic;
|
||||
result
|
||||
in
|
||||
close_in ic;
|
||||
result
|
||||
in
|
||||
List.iter (fun x -> set temp_string x) tasks
|
||||
List.iter (fun x -> set temp_string x) tasks
|
||||
|
||||
|
||||
|
||||
@ -264,7 +280,7 @@ let run check_only ?ndet ?state ezfio_filename =
|
||||
|
||||
(** Remove the backup file *)
|
||||
let remove_backup ezfio_filename =
|
||||
let backup_filename =
|
||||
let backup_filename =
|
||||
Printf.sprintf "%s/work/backup.tar" ezfio_filename
|
||||
in
|
||||
try Sys.remove backup_filename
|
||||
@ -273,7 +289,7 @@ let remove_backup ezfio_filename =
|
||||
(** Create a backup file in case of an exception *)
|
||||
let create_backup ezfio_filename =
|
||||
remove_backup ezfio_filename;
|
||||
let backup_filename =
|
||||
let backup_filename =
|
||||
Printf.sprintf "%s/work/backup.tar" ezfio_filename
|
||||
in
|
||||
try
|
||||
@ -289,7 +305,7 @@ let create_backup ezfio_filename =
|
||||
|
||||
(** Restore the backup file when an exception occuprs *)
|
||||
let restore_backup ezfio_filename =
|
||||
let filename =
|
||||
let filename =
|
||||
Printf.sprintf "%s/work/backup.tar" ezfio_filename
|
||||
in
|
||||
if Sys.file_exists filename then
|
||||
@ -312,6 +328,16 @@ let () =
|
||||
doc="Checks the input data";
|
||||
arg=Without_arg; }};
|
||||
|
||||
{{
|
||||
short='w'; long="write"; opt=Optional;
|
||||
doc="Writes the qp_edit file to a file\"";
|
||||
arg=With_arg "<string>"; }};
|
||||
|
||||
{{
|
||||
short='r'; long="read"; opt=Optional;
|
||||
doc="Reads the file and applies it to the EZFIO\"";
|
||||
arg=With_arg "<string>"; }};
|
||||
|
||||
{{ short='n'; long="ndet"; opt=Optional;
|
||||
doc="Truncates the wavefunction to the target number of determinants";
|
||||
arg=With_arg "<int>"; }};
|
||||
@ -328,6 +354,12 @@ let () =
|
||||
end;
|
||||
|
||||
(* Handle options *)
|
||||
let write =
|
||||
Command_line.get "write"
|
||||
in
|
||||
let read =
|
||||
Command_line.get "read"
|
||||
in
|
||||
let ndet =
|
||||
match Command_line.get "ndet" with
|
||||
| None -> None
|
||||
@ -353,7 +385,7 @@ let () =
|
||||
(* Run the program *)
|
||||
try
|
||||
if (not c) then create_backup ezfio_filename;
|
||||
run c ?ndet ?state ezfio_filename
|
||||
run c ?ndet ?state ?read ?write ezfio_filename
|
||||
with
|
||||
| Failure exc
|
||||
| Invalid_argument exc ->
|
||||
|
Loading…
Reference in New Issue
Block a user