mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-12-22 04:13:31 +01:00
Merge branch 'master' into develop
This commit is contained in:
commit
517fd0898c
@ -822,7 +822,7 @@ let run ?(daemon=true) ezfio_filename =
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with
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| _ -> ()
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end;
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Qmcchem_result.display_summary ();
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Qmcchem_result.display_summary ~range:(0.,100.);
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in
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(** {3 Main function} *)
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@ -2,9 +2,9 @@ open Core.Std
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open Qptypes
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(** Display a table that can be plotted by gnuplot *)
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let display_table property =
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let display_table ~range property =
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let p = Property.of_string property
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|> Random_variable.of_raw_data
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|> Random_variable.of_raw_data ~range
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in
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let conv = Random_variable.convergence p
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and rconv = Random_variable.rev_convergence p
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@ -21,16 +21,16 @@ let display_table property =
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(** Display a convergence plot of the requested property *)
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let display_plot property =
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let display_plot ~range property =
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print_string ("display_plot "^property^".\n")
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;;
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(** Display a convergence table of the error *)
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let display_err_convergence property =
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let display_err_convergence ~range property =
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let p =
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Property.of_string property
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|> Random_variable.of_raw_data
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|> Random_variable.of_raw_data ~range
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in
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let rec aux n p =
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match Random_variable.ave_error p with
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@ -53,10 +53,10 @@ let display_err_convergence property =
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;;
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(** Display the centered cumulants of a property *)
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let display_cumulants property =
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let display_cumulants ~range property =
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let p =
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Property.of_string property
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|> Random_variable.of_raw_data
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|> Random_variable.of_raw_data ~range
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in
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let cum =
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Random_variable.centered_cumulants p
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@ -74,10 +74,10 @@ let display_cumulants property =
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(** Display a table for the autocovariance of the property *)
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let display_autocovariance property =
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let display_autocovariance ~range property =
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let p =
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Property.of_string property
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|> Random_variable.of_raw_data
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|> Random_variable.of_raw_data ~range
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in
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Random_variable.autocovariance p
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|> List.iteri ~f:(fun i x ->
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@ -85,10 +85,10 @@ let display_autocovariance property =
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;;
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(** Display a histogram of the property *)
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let display_histogram property =
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let display_histogram ~range property =
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let p =
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Property.of_string property
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|> Random_variable.of_raw_data
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|> Random_variable.of_raw_data ~range
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in
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let histo =
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Random_variable.histogram p
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@ -132,12 +132,12 @@ let display_histogram property =
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(** Display a summary of all the cmoputed quantities *)
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let display_summary () =
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let display_summary ~range =
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let properties =
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Lazy.force Block.properties
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and print_property property =
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let p = Random_variable.of_raw_data property
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let p = Random_variable.of_raw_data ~range property
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in
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Printf.printf "%20s : %s\n"
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(Property.to_string property)
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@ -147,10 +147,10 @@ let display_summary () =
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let cpu =
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Random_variable.of_raw_data Property.Cpu
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Random_variable.of_raw_data ~range Property.Cpu
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|> Random_variable.sum
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and wall =
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Random_variable.of_raw_data Property.Wall
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Random_variable.of_raw_data ~range Property.Wall
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|> Random_variable.max_value_per_compute_node
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|> Random_variable.sum
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in
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@ -162,13 +162,25 @@ let display_summary () =
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;;
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let run ?a ?c ?e ?h ?t ?p ezfio_file =
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let run ?a ?c ?e ?h ?t ?p ?rmin ?rmax ezfio_file =
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Qputils.set_ezfio_filename ezfio_file;
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let f (x,func) =
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match x with
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| Some property -> func property
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| None -> ()
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let rmin =
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match rmin with
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| None -> 0.
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| Some x when (x<0) -> failwith "rmin should be >= 0"
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| Some x when (x>100) -> failwith "rmin should be <= 100"
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| Some x -> Float.of_int x
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and rmax =
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match rmax with
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| None -> 100.
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| Some x when (x<0) -> failwith "rmax should be >= 0"
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| Some x when (x>100) -> failwith "rmax should be <= 100"
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| Some x -> Float.of_int x
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in
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let range =
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(rmin, rmax)
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in
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let l =
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@ -181,6 +193,12 @@ let run ?a ?c ?e ?h ?t ?p ezfio_file =
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]
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in
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let f (x,func) =
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match x with
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| Some property -> func ~range property
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| None -> ()
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in
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List.iter ~f l
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;
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@ -190,7 +208,7 @@ let run ?a ?c ?e ?h ?t ?p ezfio_file =
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| (Some _,_) -> false
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) l
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) then
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display_summary ()
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display_summary ~range
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;;
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@ -207,6 +225,10 @@ let spec =
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~doc:"property Display the histogram of the property blocks"
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+> flag "p" (optional string)
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~doc:"property Display a convergence plot for a property"
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+> flag "rmin" (optional int)
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~doc:"int Lower bound of the percentage of the total weight to consider (default 0)"
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+> flag "rmax" (optional int)
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~doc:"int Upper bound of the percentage of the total weight to consider (default 100)"
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+> flag "t" (optional string)
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~doc:"property Print a table for the convergence of a property"
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+> anon ("ezfio_file" %: string)
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@ -217,7 +239,7 @@ let command =
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~summary: "Displays the results computed in an EZFIO directory."
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~readme:(fun () -> "Displays the results computed in an EZFIO directory.")
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spec
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(fun a c e h p t ezfio_file () -> run ?a ?c ?e ?h ?t ?p ezfio_file )
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(fun a c e h p rmin rmax t ezfio_file () -> run ?a ?c ?e ?h ?t ?p ?rmin ?rmax ezfio_file )
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;;
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@ -1,5 +1,5 @@
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open Core.Std;;
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open Qptypes;;
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open Core.Std
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open Qptypes
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type t =
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{ property : Property.t ;
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@ -75,14 +75,52 @@ end
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(** Build from raw data *)
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let of_raw_data ?(locked=true) property =
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let data =
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Block.raw_data ~locked ()
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|> List.filter ~f:(fun x -> x.Block.property = property)
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in
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{ property ; data }
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;;
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(** Build from raw data. Range values are given in percent. *)
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let of_raw_data ?(locked=true) ~range property =
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let data =
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Block.raw_data ~locked ()
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|> List.filter ~f:(fun x -> x.Block.property = property)
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in
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let data_in_range rmin rmax =
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let total_weight =
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List.fold_left data ~init:0. ~f:(fun accu x ->
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(Weight.to_float x.Block.weight) +. accu
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)
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in
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let wmin, wmax =
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rmin *. total_weight *. 0.01,
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rmax *. total_weight *. 0.01
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in
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let (_, new_data) =
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List.fold_left data ~init:(0.,[]) ~f:(fun (wsum, l) x ->
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if (wsum > wmax) then
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(wsum,l)
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else
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begin
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let wsum_new =
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wsum +. (Weight.to_float x.Block.weight)
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in
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if (wsum_new > wmin) then
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(wsum_new, x::l)
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else
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(wsum_new, l)
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end
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)
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in
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List.rev new_data
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in
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let result =
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match range with
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| (0.,100.) -> { property ; data }
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| (rmin,rmax) -> { property ; data=data_in_range rmin rmax }
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in
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result
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(** Compute average *)
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@ -121,7 +159,7 @@ let average { property ; data } =
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in
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Array.map num ~f:(fun x -> x *. denom_inv)
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|> Average.of_float_array ~dim
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;;
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(** Compute sum (for CPU/Wall time) *)
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@ -130,7 +168,7 @@ let sum { property ; data } =
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let num = (Weight.to_float x.Block.weight) *. (Sample.to_float x.Block.value)
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in accu +. num
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)
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;;
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(** Calculation of the average and error bar *)
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@ -212,7 +250,7 @@ let ave_error { property ; data } =
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| (_,None) -> 0.)
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|> Average.of_float_array ~dim)
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)
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;;
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@ -226,7 +264,7 @@ let fold_blocks ~f { property ; data } =
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let x = Sample.to_float block.Block.value
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in f accu x
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)
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;;
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(** Convergence plot *)
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@ -278,13 +316,13 @@ let convergence { property ; data } =
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~n:0.
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~accu:[ (s /. w, 0.) ]
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end
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;;
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let rev_convergence { property ; data } =
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let p = { property=property ; data = List.rev data } in
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convergence p
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|> List.rev
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;;
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(** Min and max of block *)
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@ -293,14 +331,14 @@ let min_block =
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if (x < accu) then x
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else accu
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)
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;;
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let max_block =
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fold_blocks ~f:(fun accu x ->
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if (x > accu) then x
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else accu
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)
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;;
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(** Create a hash table for merging *)
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@ -359,7 +397,7 @@ let create_hash ~hashable ~create_key ?(update_block_id=(fun x->x)) t =
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)
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);
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table
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;;
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(** Genergic merge function *)
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@ -375,7 +413,7 @@ let merge ~hashable ~create_key ?update_block_id t =
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else 0)
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|> List.map ~f:(fun (x,y) -> y)
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}
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;;
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(** Merge per block id *)
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@ -383,7 +421,7 @@ let merge_per_block_id =
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merge
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~hashable:Int.hashable
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~create_key:(fun block -> Block_id.to_int block.Block.block_id)
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;;
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(** Merge per compute_node *)
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let merge_per_compute_node =
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@ -392,7 +430,7 @@ let merge_per_compute_node =
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~create_key:(fun block ->
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Printf.sprintf "%s"
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(Compute_node.to_string block.Block.compute_node) )
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;;
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(** Merge per Compute_node and PID *)
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@ -403,7 +441,7 @@ let merge_per_compute_node_and_pid =
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Printf.sprintf "%s %10.10d"
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(Compute_node.to_string block.Block.compute_node)
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(Pid.to_int block.Block.pid) )
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;;
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(** Merge per Compute_node and BlockId *)
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@ -414,7 +452,7 @@ let merge_per_compute_node_and_block_id =
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Printf.sprintf "%s %10.10d"
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(Compute_node.to_string block.Block.compute_node)
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(Block_id.to_int block.Block.block_id) )
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;;
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@ -428,7 +466,7 @@ let compress =
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~update_block_id:(fun block_id ->
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((Block_id.to_int block_id)+1)/2
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|> Block_id.of_int )
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;;
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@ -465,7 +503,7 @@ let max_value_per_compute_node t =
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else 0)
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|> List.map ~f:(fun (x,y) -> y)
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}
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;;
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@ -514,7 +552,7 @@ let to_string p =
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Average.to_float ave
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|> Printf.sprintf "%16.10f"
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end
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;;
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@ -568,13 +606,13 @@ let compress_files () =
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match p with
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| Property.Cpu
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| Property.Accep ->
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of_raw_data ~locked:false p
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of_raw_data ~locked:false ~range:(0.,100.) p
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|> merge_per_compute_node
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| Property.Wall ->
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of_raw_data ~locked:false p
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of_raw_data ~locked:false ~range:(0.,100.) p
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|> max_value_per_compute_node
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| _ ->
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of_raw_data ~locked:false p
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of_raw_data ~locked:false ~range:(0.,100.) p
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|> merge_per_compute_node_and_block_id
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in
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List.iter l.data ~f:(fun x ->
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@ -587,7 +625,7 @@ let compress_files () =
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List.iter files ~f:Unix.remove ;
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Unix.rename ~src:(out_channel_dir^out_channel_name) ~dst:(dir_name^out_channel_name);
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Unix.rmdir out_channel_dir
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;;
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(** Autocovariance function (not weighted) *)
|
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@ -615,7 +653,7 @@ let autocovariance { property ; data } =
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in
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Array.init ~f (Array.length data)
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|> Array.to_list
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;;
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(** Computes the first 4 centered cumulants (zero mean) *)
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@ -666,7 +704,7 @@ let centered_cumulants { property ; data } =
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( cum3 /. denom, cum4 /. denom -. 3. )
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in
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[| ave ; var ; cum3 ; cum4 |]
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;;
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|
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|
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@ -708,5 +746,5 @@ let histogram { property ; data } =
|
||||
in
|
||||
Array.mapi ~f:(fun i x -> (min +. (Float.of_int i)*.delta_x, x *. norm) ) result
|
||||
|> Array.to_list
|
||||
;;
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||||
|
||||
|
||||
|
||||
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