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qmcchem
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qmcchem/ocaml/Qmcchem_edit.ml

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OCaml
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let file_header filename = Printf.sprintf
"
+----------------------------------------------------------------+
| QMC=Chem |
+----------------------------------------------------------------+
Editing file `%s`
" filename
let make_header s =
let l = String.length s in
"\n\n"^s^"\n"^(String.init l (fun _ -> '='))^"\n\n"
type field =
| Block_time
| Walk_num
| Walk_num_tot
| Stop_time
| Fitcusp_factor
| Method
| Sampling
| Ref_energy
| Trial_wf_energy
| CI_threshold
| Time_step
| SRMC_projection_time
| Jastrow_type
| Properties
let get field =
let option_to_string read to_string doc =
let value =
read () |> to_string
in
Printf.sprintf "%s ::\n\n %s\n\n" doc value
in
let option_to_string_prop read to_string doc =
let value =
read () |> to_string
in
Printf.sprintf "%s :\n\n%s\n\n" doc value
in
let open Input in
match field with
| Block_time ->
option_to_string Block_time.read Block_time.to_string Block_time.doc
| Walk_num ->
option_to_string Walk_num.read Walk_num.to_string Walk_num.doc
| Walk_num_tot ->
option_to_string Walk_num_tot.read Walk_num_tot.to_string Walk_num_tot.doc
| Stop_time ->
option_to_string Stop_time.read Stop_time.to_string Stop_time.doc
| Fitcusp_factor ->
option_to_string Fitcusp_factor.read Fitcusp_factor.to_string Fitcusp_factor.doc
| Method ->
option_to_string Method.read Method.to_string Method.doc
| Sampling ->
option_to_string Sampling.read Sampling.to_string Sampling.doc
| Ref_energy ->
option_to_string Ref_energy.read Ref_energy.to_string Ref_energy.doc
| Trial_wf_energy ->
option_to_string Trial_wf_energy.read Trial_wf_energy.to_string Trial_wf_energy.doc
| CI_threshold ->
option_to_string CI_threshold.read CI_threshold.to_string CI_threshold.doc
| Time_step ->
option_to_string Time_step.read Time_step.to_string Time_step.doc
| SRMC_projection_time ->
option_to_string SRMC_projection_time.read SRMC_projection_time.to_string SRMC_projection_time.doc
| Jastrow_type ->
option_to_string Jastrow_type.read Jastrow_type.to_string Jastrow_type.doc
| Properties ->
option_to_string_prop Properties.read Properties.to_string Properties.doc
let create_temp_file ?temp_filename ezfio_filename fields =
let filename =
match temp_filename with
| None -> Filename.temp_file "qmcchem_edit_" ".rst"
| Some name -> name
in
let out_channel = open_out filename in
(file_header ezfio_filename) :: (List.rev @@ List.rev_map get fields)
|> String.concat "\n"
|> output_string out_channel
; close_out out_channel
; filename
(** Write the input file corresponding to the MD5 key *)
let write_input_in_ezfio ezfio_filename fields =
let dirname =
Lazy.force QmcMd5.input_directory
in
let temp_filename =
QmcMd5.hash ()
|> Filename.concat dirname
in
let input_filename =
create_temp_file ~temp_filename ezfio_filename fields
in
assert (Sys.file_exists input_filename)
(** Run the edit command *)
let run ~c ?f ?t ?l ?m ?e ?et ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_filename =
let interactive = ref (
if c then
false
else
true
)
in
(* Open EZFIO *)
Qputils.set_ezfio_filename ezfio_filename;
let handle_option (type_conv, write) x =
let () =
match x with
| Some x ->
begin
type_conv x |> write;
interactive := false;
end
| None -> ()
in ();
in
handle_option Input.Ref_energy.(of_string, write) e;
handle_option Input.Trial_wf_energy.(of_string, write) et;
handle_option Input.Jastrow_type.(of_string, write) j;
handle_option Input.Block_time.(of_string, write) l;
handle_option Input.Method.(of_string, write) m;
handle_option Input.Stop_time.(of_string, write) t;
handle_option Input.Sampling.(of_string, write) s;
handle_option Input.Fitcusp_factor.(of_string, write) f;
handle_option Input.Time_step.(of_string, write) ts;
handle_option Input.Walk_num.(of_string, write) w;
handle_option Input.Walk_num_tot.(of_string, write) wt;
handle_option Input.CI_threshold.(of_string, write) n;
handle_option Input.SRMC_projection_time.(of_string, write) p;
let fields =
[
Stop_time ;
Block_time ;
Method ;
Sampling ;
Time_step ;
SRMC_projection_time ;
Ref_energy ;
Trial_wf_energy ;
Walk_num ;
Walk_num_tot ;
Fitcusp_factor ;
CI_threshold ;
Jastrow_type ;
Properties ;
]
in
if (!interactive) then
begin
let temp_filename =
create_temp_file ezfio_filename fields
in
let () =
match input with
| Some filename ->
begin
if (not !interactive) then
failwith "Input file not allowed with command line arguments"
else
let rc =
Printf.sprintf "cp %s %s" filename temp_filename
|> Sys.command
in
assert (rc = 0)
end
| None ->
begin
(* Open the temp file with external editor *)
let editor =
try Sys.getenv "EDITOR" with
| Not_found -> "vi"
in
let rc =
Printf.sprintf "%s %s ; tput sgr0 2> /dev/null" editor temp_filename
|> Sys.command
in
assert (rc = 0)
end
in
(* Re-read the temp file *)
let re_data =
Str.regexp " .+ *$"
and re_prop =
Str.regexp "([ xX]) .*$"
and raw_data =
let ic = open_in temp_filename in
let result = String_ext.input_lines ic in
close_in ic ; result
in
let data =
( List.filter (fun x -> Str.string_match re_data x 0) raw_data
|> List.rev_map String.trim |> List.rev ) @
[
List.filter (fun x -> Str.string_match re_prop x 0) raw_data
|> List.rev_map String.trim
|> List.rev
|> String.concat "\n" ]
in
let open Input in
List.iter2 (fun s f ->
try
begin
match f with
| Stop_time -> Stop_time.(of_string s |> write)
| Fitcusp_factor -> Fitcusp_factor.(of_string s |> write)
| Block_time -> Block_time.(of_string s |> write)
| Method -> Method.(of_string s |> write)
| Ref_energy -> Ref_energy.(of_string s |> write)
| Sampling -> Sampling.(of_string s |> write)
| Time_step -> Time_step.(of_string s |> write)
| SRMC_projection_time -> SRMC_projection_time.(of_string s |> write)
| Walk_num -> Walk_num.(of_string s |> write)
| Walk_num_tot -> Walk_num_tot.(of_string s |> write)
| CI_threshold -> CI_threshold.(of_string s |> write)
| Jastrow_type -> Jastrow_type.(of_string s |> write)
| Trial_wf_energy -> Trial_wf_energy.(of_string s |> write)
| Properties -> Properties.(of_string s |> write)
end
with
| Failure msg -> Printf.eprintf "%s\n" msg
) data fields ;
(* Remove temp_file *)
Sys.remove temp_filename;
end
;
if c then
begin
let dirname =
Filename.concat (Filename.concat ezfio_filename "blocks") (QmcMd5.hash ())
in
let rec clean_dir y =
if Sys.file_exists y && Sys.is_directory y then
begin
Sys.readdir y
|> Array.map (fun x -> Filename.concat y x)
|> Array.iter (function x ->
if Sys.file_exists x && Sys.is_directory x then
clean_dir x
else
Sys.remove x
);
Unix.rmdir y
end
in clean_dir dirname;
Printf.printf "Blocks cleared\n"
end
;
Input.validate ();
QmcMd5.reset_hash ();
write_input_in_ezfio ezfio_filename fields
let command () =
let open Command_line in
begin
set_header_doc (Sys.argv.(0) ^ " - QMC=Chem command");
set_description_doc "Edits input data";
[ { short='c' ; long="clear" ; opt=Optional ;
doc="Clears blocks" ;
arg=Without_arg ; };
{ short='e' ; long="ref-energy" ; opt=Optional ;
doc=Input.Ref_energy.doc;
arg=With_arg "<float>"; };
{ short='f' ; long="fitcusp" ; opt=Optional ;
doc=Input.Fitcusp_factor.doc;
arg=With_arg "<float>"; };
{ short='i' ; long="time-step" ; opt=Optional ;
doc=Input.Time_step.doc;
arg=With_arg "<float>"; };
{ short='j' ; long="jastrow" ; opt=Optional ;
doc=Input.Jastrow_type.doc;
arg=With_arg "<string>"; };
{ short='l' ; long="block-time" ; opt=Optional ;
doc=Input.Block_time.doc;
arg=With_arg "<int>"; };
{ short='m' ; long="method" ; opt=Optional ;
doc=Input.Method.doc;
arg=With_arg "<string>"; };
{ short='n' ; long="norm" ; opt=Optional ;
doc=Input.CI_threshold.doc;
arg=With_arg "<float>"; };
{ short='p' ; long="projection-time" ; opt=Optional ;
doc=Input.SRMC_projection_time.doc;
arg=With_arg "<float>"; };
{ short='r' ; long="trial-energy" ; opt=Optional ;
doc=Input.Trial_wf_energy.doc;
arg=With_arg "<float>"; };
{ short='s' ; long="sampling" ; opt=Optional ;
doc=Input.Sampling.doc;
arg=With_arg "<string>"; };
{ short='t' ; long="stop-time" ; opt=Optional ;
doc=Input.Stop_time.doc;
arg=With_arg "<int>"; };
{ short='w' ; long="walk-num" ; opt=Optional ;
doc=Input.Walk_num.doc;
arg=With_arg "<int>"; };
{ short='x' ; long="walk-num-tot" ; opt=Optional ;
doc=Input.Walk_num_tot.doc;
arg=With_arg "<int>"; };
anonymous "EZFIO_DIR" Mandatory "EZFIO directory";
anonymous "FILE" Optional "Name of the input file";
]
|> set_specs
end;
let c = Command_line.get_bool "clear" in
let f = Command_line.get "fitcusp" in
let t = Command_line.get "stop-time" in
let l = Command_line.get "block-time" in
let m = Command_line.get "method" in
let e = Command_line.get "ref-energy" in
let et = Command_line.get "trial-energy" in
let s = Command_line.get "sampling" in
let ts = Command_line.get "time-step" in
let w = Command_line.get "walk-num" in
let wt = Command_line.get "walk-num-tot" in
let n = Command_line.get "norm" in
let j = Command_line.get "jastrow" in
let p = Command_line.get "projection-time" in
let ezfio_file, input =
match Command_line.anon_args () with
| ezfio_file :: [] -> ezfio_file, None
| ezfio_file :: file :: [] -> ezfio_file, (Some file)
| _ -> (Command_line.help () ; failwith "Inconsistent command line")
in
run ~c ?f ?t ?l ?m ?e ?et ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_file
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