mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-08-31 23:33:42 +02:00
Fixing Ocaml
This commit is contained in:
parent
5e25738f53
commit
380169d219
@ -28,7 +28,7 @@ rule compile_ocaml_dep
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pool = console
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pool = console
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rule compile_ocaml
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rule compile_ocaml
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command = cd ocaml ; ninja $target
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command = cd ocaml ; make $target
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description = Compiling OCaml tools
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description = Compiling OCaml tools
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pool = console
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pool = console
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@ -77,7 +77,7 @@ build ocaml/qmcchem : compile_ocaml | EZFIO/Ocaml/ezfio.ml ocaml/Property.ml
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build bin/qmc: copy_to_bin src/MAIN/qmc
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build bin/qmc: copy_to_bin src/MAIN/qmc
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build bin/qmcchem_info: copy_to_bin src/MAIN/qmcchem_info
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build bin/qmcchem_info: copy_to_bin src/MAIN/qmcchem_info
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build bin/qmc_create_walkers: copy_to_bin src/MAIN/qmc_create_walkers
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build bin/qmc_create_walkers: copy_to_bin src/MAIN/qmc_create_walkers
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build bin/qmcchem: copy_to_bin ocaml/qmcchem
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build bin/qmcchem: copy_to_bin ocaml/qmcchem
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default bin/qmc bin/qmcchem_info bin/qmc_create_walkers bin/qmcchem
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default bin/qmc bin/qmcchem_info bin/qmc_create_walkers bin/qmcchem
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@ -8,12 +8,12 @@ ao_basis
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ao_expo real (ao_basis_ao_num,ao_basis_ao_prim_num_max)
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ao_expo real (ao_basis_ao_num,ao_basis_ao_prim_num_max)
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mo_basis
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mo_basis
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mo_tot_num integer
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mo_num integer
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mo_coef real (ao_basis_ao_num,mo_basis_mo_tot_num)
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mo_coef real (ao_basis_ao_num,mo_basis_mo_num)
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mo_classif character (mo_basis_mo_tot_num)
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mo_classif character (mo_basis_mo_num)
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mo_energy real (mo_basis_mo_tot_num)
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mo_energy real (mo_basis_mo_num)
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mo_occ real (mo_basis_mo_tot_num)
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mo_occ real (mo_basis_mo_num)
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mo_symmetry character*(8) (mo_basis_mo_tot_num)
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mo_symmetry character*(8) (mo_basis_mo_num)
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electrons
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electrons
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elec_alpha_num integer
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elec_alpha_num integer
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@ -86,7 +86,7 @@ let update_raw_data ?(locked=true) () =
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in
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in
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let files =
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let files =
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let result =
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let result =
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if Sys.is_directory dir_name then
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if Sys.file_exists dir_name && Sys.is_directory dir_name then
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begin
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begin
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Sys.readdir dir_name
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Sys.readdir dir_name
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|> Array.map (fun x -> dir_name^x)
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|> Array.map (fun x -> dir_name^x)
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@ -166,7 +166,7 @@ let help () =
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let set_specs specs_in =
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let set_specs ?(no_help=false) specs_in =
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specs := { short='h' ;
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specs := { short='h' ;
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long ="help" ;
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long ="help" ;
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doc ="Prints the help message." ;
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doc ="Prints the help message." ;
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@ -188,11 +188,20 @@ let set_specs specs_in =
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)
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)
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in
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in
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Getopt.parse_cmdline cmd_specs (fun x -> anon_args := !anon_args @ [x]);
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let cmdline =
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Sys.argv
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|> Array.to_list
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|> List.filter (fun x -> x <> "")
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|> Array.of_list
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in
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Getopt.parse cmd_specs (fun x -> anon_args := !anon_args @ [x])
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cmdline 1 (Array.length cmdline -1);
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if show_help () then
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if not no_help && (show_help ()) then
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(help () ; exit 0);
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(help () ; exit 0);
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(* Check that all mandatory arguments are set *)
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(* Check that all mandatory arguments are set *)
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List.filter (fun x -> x.short <> ' ' && x.opt = Mandatory) !specs
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List.filter (fun x -> x.short <> ' ' && x.opt = Mandatory) !specs
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|> List.iter (fun x ->
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|> List.iter (fun x ->
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@ -117,7 +117,7 @@ val help : unit -> unit
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(** Sets the specification list as a list of tuples:
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(** Sets the specification list as a list of tuples:
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( short option, long option, documentation, argument ) *)
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( short option, long option, documentation, argument ) *)
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val set_specs : description list -> unit
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val set_specs : ?no_help:bool -> description list -> unit
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(** Returns the list of anonymous arguments *)
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(** Returns the list of anonymous arguments *)
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@ -788,7 +788,7 @@ end = struct
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let doc = "Type of Jastrow factor [ None | Core | Simple ]"
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let doc = "Type of Jastrow factor [ None | Core | Simple ]"
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let of_string s =
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let of_string s =
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match String.capitalize (String.trim s) with
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match String.capitalize_ascii (String.trim s) with
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| "Core" -> Core
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| "Core" -> Core
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| "Simple" -> Simple
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| "Simple" -> Simple
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| "None" -> None
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| "None" -> None
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@ -24,7 +24,6 @@ ALL_EXE=$(patsubst %.ml,%.native,$(wildcard qp_*.ml)) qmcchem.native
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default: $(ALL_EXE)
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default: $(ALL_EXE)
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mv qmcchem.native $(QMCCHEM_PATH)/bin/qmcchem
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tests: $(ALL_TESTS)
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tests: $(ALL_TESTS)
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149
ocaml/Md5.ml
149
ocaml/Md5.ml
@ -1,149 +0,0 @@
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open Core
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(** Directory containing the list of input files. The directory is created is inexistant. *)
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let input_directory = lazy (
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let ezfio_filename =
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Lazy.force Qputils.ezfio_filename
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in
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let dirname =
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Filename.concat ezfio_filename "input"
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in
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begin
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match ( Sys.is_directory dirname ) with
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| `No -> Unix.mkdir dirname
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| _ -> ()
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end ;
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dirname
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)
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(** List of files responsible for the MD5 key of the input *)
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let files_to_track = [
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"ao_basis/ao_coef.gz" ;
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"ao_basis/ao_expo.gz" ;
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"ao_basis/ao_nucl.gz" ;
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"ao_basis/ao_num" ;
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"ao_basis/ao_power.gz" ;
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"ao_basis/ao_prim_num.gz" ;
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"electrons/elec_alpha_num" ;
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"electrons/elec_beta_num" ;
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"electrons/elec_walk_num" ;
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"jastrow/jast_type" ;
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"mo_basis/mo_coef.gz" ;
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"mo_basis/mo_tot_num" ;
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"nuclei/nucl_charge.gz" ;
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"nuclei/nucl_coord.gz" ;
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"nuclei/nucl_num" ;
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"simulation/ci_threshold" ;
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"simulation/nucl_fitcusp_factor" ;
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"simulation/jast_a_up_dn" ;
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"simulation/jast_a_up_up" ;
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"simulation/jast_b_up_dn" ;
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"simulation/jast_b_up_up" ;
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"simulation/jast_core_a1" ;
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"simulation/jast_core_a2" ;
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"simulation/jast_core_b1" ;
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"simulation/jast_core_b2" ;
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"simulation/jast_een_e_a.gz" ;
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"simulation/jast_een_e_b.gz" ;
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"simulation/jast_een_n.gz" ;
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"simulation/jast_pen.gz" ;
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"simulation/method" ;
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"simulation/time_step" ;
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"simulation/dmc_projection_time" ;
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"spindeterminants/bit_kind" ;
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"spindeterminants/n_det" ;
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"spindeterminants/n_det_alpha" ;
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"spindeterminants/n_det_beta" ;
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"spindeterminants/n_int" ;
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"spindeterminants/n_states" ;
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"spindeterminants/psi_coef_matrix_columns.gz" ;
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"spindeterminants/psi_coef_matrix_rows.gz" ;
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"spindeterminants/psi_coef_matrix_values.gz" ;
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"spindeterminants/psi_det_alpha.gz" ;
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"spindeterminants/psi_det_beta.gz" ;
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"/pseudo/do_pseudo" ;
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"/pseudo/mo_pseudo_grid.gz" ;
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"/pseudo/pseudo_dz_kl.gz";
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"/pseudo/pseudo_klocmax" ;
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"/pseudo/pseudo_n_k.gz" ;
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"/pseudo/pseudo_v_kl.gz" ;
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"/pseudo/pseudo_grid_rmax" ;
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"/pseudo/pseudo_kmax" ;
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"/pseudo/pseudo_n_kl.gz" ;
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"/pseudo/pseudo_dz_k.gz" ;
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"/pseudo/pseudo_grid_size" ;
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"/pseudo/pseudo_v_k.gz" ;
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]
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(** Get an MD5 ke from the content of a file. *)
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let hash_file filename =
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match Sys.is_file filename with
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begin
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In_channel.with_file filename ~f:(fun ic ->
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Cryptokit.hash_channel (Cryptokit.Hash.md5 ()) ic
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|> Cryptokit.transform_string (Cryptokit.Hexa.encode ()) )
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end
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| _ -> ""
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(** Cache containing the current value of the MD5 hash. *)
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let _hash =
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ref None
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(** Get the hash correcponding to the EZFIO file. *)
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let hash () =
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let compute_hash () =
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let ezfio_filename =
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Lazy.force Qputils.ezfio_filename
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in
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let old_md5 =
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if Ezfio.has_simulation_md5_key () then
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Ezfio.get_simulation_md5_key ()
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else
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""
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in
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let md5_string =
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files_to_track
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|> List.map ~f:(fun x -> Printf.sprintf "%s/%s" ezfio_filename x)
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|> List.map ~f:hash_file
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|> String.concat
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in
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let new_md5 =
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md5_string
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|> Cryptokit.hash_string (Cryptokit.Hash.md5 ())
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|> Cryptokit.transform_string (Cryptokit.Hexa.encode ())
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in
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if (new_md5 <> old_md5) then
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begin
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Printf.eprintf "Info : MD5 key changed\n %s\n-> %s\n%!" old_md5 new_md5 ;
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Ezfio.set_simulation_md5_key new_md5
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end
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;
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new_md5
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in
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match (!_hash) with
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| Some key -> key
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| None ->
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begin
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let key =
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compute_hash ()
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in
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_hash := Some key ;
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key
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end
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(** Reset the cache of the MD5 hash. *)
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let reset_hash () =
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_hash := None;
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ignore (hash ())
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@ -10,7 +10,7 @@ let input_directory = lazy (
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in
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in
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begin
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begin
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if not (Sys.is_directory dirname) then
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if not (Sys.file_exists dirname && Sys.is_directory dirname) then
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Unix.mkdir dirname 0o777
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Unix.mkdir dirname 0o777
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end ;
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end ;
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@ -36,13 +36,12 @@ let run ?(daemon=true) ezfio_filename =
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Printf.printf "Generating initial walkers...\n%!";
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Printf.printf "Generating initial walkers...\n%!";
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match Unix.fork () with
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match Unix.fork () with
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| 0 ->
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| 0 ->
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Unix.execv
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Unix.execvp
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(Lazy.force Qmcchem_config.qmc_create_walkers)
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(Lazy.force Qmcchem_config.qmc_create_walkers)
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[|"qmc_create_walkers" ; ezfio_filename|]
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[|"qmc_create_walkers" ; ezfio_filename|]
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| pid ->
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| pid ->
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begin
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begin
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let pid', status = Unix.waitpid [] pid in
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ignore @@ Unix.waitpid [] pid;
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assert (status = Unix.WEXITED 0);
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Printf.printf "Initial walkers ready\n%!"
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Printf.printf "Initial walkers ready\n%!"
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end
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end
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end
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end
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@ -348,8 +347,8 @@ let run ?(daemon=true) ezfio_filename =
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Lazy.force Block.dir_name
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Lazy.force Block.dir_name
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in
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in
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let () =
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let () =
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if not (Sys.is_directory dirname) then
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if not ( Sys.file_exists dirname && Sys.is_directory dirname ) then
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Unix.mkdir dirname 0o600
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Unix.mkdir dirname 0o755
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in
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in
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Filename.concat dirname (
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Filename.concat dirname (
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hostname ^ "." ^ (string_of_int dataserver_pid)
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hostname ^ "." ^ (string_of_int dataserver_pid)
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@ -252,12 +252,12 @@ let run ~c ?f ?t ?l ?m ?e ?et ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_filename =
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Filename.concat (Filename.concat ezfio_filename "blocks") (QmcMd5.hash ())
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Filename.concat (Filename.concat ezfio_filename "blocks") (QmcMd5.hash ())
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in
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in
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let rec clean_dir y =
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let rec clean_dir y =
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if Sys.is_directory y then
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if Sys.file_exists y && Sys.is_directory y then
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begin
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begin
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Sys.readdir y
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Sys.readdir y
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|> Array.map (fun x -> Filename.concat y x)
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|> Array.map (fun x -> Filename.concat y x)
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|> Array.iter (function x ->
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|> Array.iter (function x ->
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if Sys.is_directory x then
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if Sys.file_exists x && Sys.is_directory x then
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clean_dir x
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clean_dir x
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else
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else
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Sys.remove x
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Sys.remove x
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@ -48,7 +48,7 @@ let run ezfio_filename dataserver =
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*)
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*)
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let () =
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let () =
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try
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try
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Unix.mkdir tmpdir 0o600;
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Unix.mkdir tmpdir 0o755;
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Unix.chdir tmpdir
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Unix.chdir tmpdir
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with
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with
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| Unix.Unix_error _ ->
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| Unix.Unix_error _ ->
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@ -69,7 +69,7 @@ let run ezfio_filename dataserver =
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| pid ->
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| pid ->
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try
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try
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Unix.kill pid 0 ;
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Unix.kill pid 0 ;
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ignore @@ Unix.execv prog argv
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ignore @@ Unix.execvp prog argv
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with
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with
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| Unix.Unix_error (Unix.ESRCH, _, _) -> ()
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| Unix.Unix_error (Unix.ESRCH, _, _) -> ()
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end
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end
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@ -10,7 +10,7 @@ let run ezfio_filename =
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[| qmcchem_info ; ezfio_filename |]
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[| qmcchem_info ; ezfio_filename |]
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in
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in
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ignore @@
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ignore @@
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Unix.execv prog argv
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Unix.execvp prog argv
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let command () =
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let command () =
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let open Command_line in
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let open Command_line in
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@ -224,7 +224,7 @@ let command () =
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doc="Display the convergence of the error of the property by merging blocks";
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doc="Display the convergence of the error of the property by merging blocks";
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arg=With_arg "<string>"; };
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arg=With_arg "<string>"; };
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{ short='h' ; long="histogram" ; opt=Optional ;
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{ short='i' ; long="histogram" ; opt=Optional ;
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doc="Display the histogram of the property blocks" ;
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doc="Display the histogram of the property blocks" ;
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arg=With_arg "<string>"; };
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arg=With_arg "<string>"; };
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@ -48,7 +48,6 @@ let full_run ?(start_dataserver=true) ezfio_filename =
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end;
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end;
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||||||
|
|
||||||
|
|
||||||
(*
|
|
||||||
(* Check if the Zmq Rep socket is open *)
|
(* Check if the Zmq Rep socket is open *)
|
||||||
let test_open_rep_socket () =
|
let test_open_rep_socket () =
|
||||||
let zmq_context =
|
let zmq_context =
|
||||||
@ -86,7 +85,7 @@ let full_run ?(start_dataserver=true) ezfio_filename =
|
|||||||
| n ->
|
| n ->
|
||||||
if (not (test_open_rep_socket ())) then
|
if (not (test_open_rep_socket ())) then
|
||||||
begin
|
begin
|
||||||
Unix.sleepf 0.5;
|
Unix.sleep 2;
|
||||||
count (n-1);
|
count (n-1);
|
||||||
end
|
end
|
||||||
else
|
else
|
||||||
@ -94,7 +93,6 @@ let full_run ?(start_dataserver=true) ezfio_filename =
|
|||||||
in
|
in
|
||||||
if (not (count 300)) then
|
if (not (count 300)) then
|
||||||
Watchdog.kill ();
|
Watchdog.kill ();
|
||||||
*)
|
|
||||||
Unix.sleep 3;
|
Unix.sleep 3;
|
||||||
|
|
||||||
|
|
||||||
|
@ -13,7 +13,7 @@ let set_ezfio_filename ezfio_filename =
|
|||||||
failwith (ezfio_filename^" does not exist")
|
failwith (ezfio_filename^" does not exist")
|
||||||
in
|
in
|
||||||
let () =
|
let () =
|
||||||
if Sys.is_directory ezfio_filename then
|
if Sys.file_exists ezfio_filename && Sys.is_directory ezfio_filename then
|
||||||
Ezfio.set_file ezfio_filename
|
Ezfio.set_file ezfio_filename
|
||||||
else
|
else
|
||||||
failwith ("Error : "^ezfio_filename^" is not a directory")
|
failwith ("Error : "^ezfio_filename^" is not a directory")
|
||||||
@ -34,13 +34,30 @@ let ezfio_filename = lazy (
|
|||||||
match f with
|
match f with
|
||||||
| "EZFIO_File" ->
|
| "EZFIO_File" ->
|
||||||
begin
|
begin
|
||||||
if (Array.length Sys.argv = 1) then
|
let args =
|
||||||
|
Command_line.anon_args ()
|
||||||
|
|> Array.of_list
|
||||||
|
in
|
||||||
|
if (Array.length args < 1) then
|
||||||
failwith "Error : EZFIO directory not specified on the command line\n";
|
failwith "Error : EZFIO directory not specified on the command line\n";
|
||||||
Sys.argv.(1)
|
args.(0)
|
||||||
end
|
end
|
||||||
| f -> f
|
| f -> f
|
||||||
in
|
in
|
||||||
set_ezfio_filename full_path;
|
set_ezfio_filename full_path;
|
||||||
|
|
||||||
|
(*
|
||||||
|
(* Check if input directory is present *)
|
||||||
|
let dirname = Filename.concat full_path "input" in
|
||||||
|
if not (Sys.file_exists dirname) then
|
||||||
|
Unix.mkdir dirname 0o755;
|
||||||
|
|
||||||
|
(* Check if blocks directory is present *)
|
||||||
|
let dirname = Filename.concat full_path "blocks" in
|
||||||
|
if not (Sys.file_exists dirname) then
|
||||||
|
Unix.mkdir dirname 0o755;
|
||||||
|
*)
|
||||||
|
|
||||||
!Ezfio.ezfio_filename
|
!Ezfio.ezfio_filename
|
||||||
)
|
)
|
||||||
|
|
||||||
|
@ -686,7 +686,7 @@ let compress_files () =
|
|||||||
Filename.concat "qmc" rand_num
|
Filename.concat "qmc" rand_num
|
||||||
in
|
in
|
||||||
try
|
try
|
||||||
Unix.mkdir tmp_dir 0o600;
|
Unix.mkdir tmp_dir 0o755;
|
||||||
tmp_dir
|
tmp_dir
|
||||||
with _ -> raise (Sys_error "Cannot create temp dir")
|
with _ -> raise (Sys_error "Cannot create temp dir")
|
||||||
in
|
in
|
||||||
|
@ -1,16 +1,16 @@
|
|||||||
let _list = ref [] ;;
|
let _list = ref []
|
||||||
let _running = ref false;;
|
let _running = ref false
|
||||||
let _threads = ref [] ;;
|
let _threads = ref []
|
||||||
|
|
||||||
(** Kill the current process and all children *)
|
(** Kill the current process and all children *)
|
||||||
let kill () =
|
let kill () =
|
||||||
let kill pid =
|
let kill pid =
|
||||||
Unix.kill pid Sys.sigint;
|
Unix.kill pid Sys.sigkill;
|
||||||
Printf.printf "Killed %d\n%!" pid
|
Printf.printf "Killed %d\n%!" pid
|
||||||
in
|
in
|
||||||
List.iter kill (!_list);
|
List.iter kill (!_list);
|
||||||
exit 1
|
exit 1
|
||||||
;;
|
|
||||||
|
|
||||||
|
|
||||||
(** Start watchdog *)
|
(** Start watchdog *)
|
||||||
@ -50,7 +50,7 @@ let start () =
|
|||||||
in
|
in
|
||||||
_threads := ( (Thread.create f) () ) :: (!_threads)
|
_threads := ( (Thread.create f) () ) :: (!_threads)
|
||||||
end
|
end
|
||||||
;;
|
|
||||||
|
|
||||||
(** Stop watchdog *)
|
(** Stop watchdog *)
|
||||||
let stop () =
|
let stop () =
|
||||||
@ -58,14 +58,14 @@ let stop () =
|
|||||||
_running := false
|
_running := false
|
||||||
else
|
else
|
||||||
failwith "Watchdog error: Already stopped"
|
failwith "Watchdog error: Already stopped"
|
||||||
;;
|
|
||||||
|
|
||||||
(** Add a PID to tracking *)
|
(** Add a PID to tracking *)
|
||||||
let add pid =
|
let add pid =
|
||||||
if (not !_running) then
|
if (not !_running) then
|
||||||
start ();
|
start ();
|
||||||
_list := pid :: (!_list)
|
_list := pid :: (!_list)
|
||||||
;;
|
|
||||||
|
|
||||||
(** Remove a PID from tracking *)
|
(** Remove a PID from tracking *)
|
||||||
let del pid =
|
let del pid =
|
||||||
@ -82,14 +82,13 @@ let del pid =
|
|||||||
match (!_list) with
|
match (!_list) with
|
||||||
| [] -> if (!_running) then stop ()
|
| [] -> if (!_running) then stop ()
|
||||||
| _ -> ()
|
| _ -> ()
|
||||||
;;
|
|
||||||
|
|
||||||
(** Fork and exec a new process *)
|
(** Fork and exec a new process *)
|
||||||
let fork_exec ~prog ~args () =
|
let fork_exec ~prog ~args () =
|
||||||
let pid =
|
let pid =
|
||||||
match Unix.fork () with
|
match Unix.fork () with
|
||||||
| 0 -> (* Chile process *)
|
| 0 -> Unix.execvp prog args
|
||||||
let _ = Unix.execv prog args in 0
|
|
||||||
| pid -> pid
|
| pid -> pid
|
||||||
in
|
in
|
||||||
|
|
||||||
@ -111,11 +110,11 @@ let fork_exec ~prog ~args () =
|
|||||||
in
|
in
|
||||||
_threads := ( (Thread.create f) () ) :: (!_threads);
|
_threads := ( (Thread.create f) () ) :: (!_threads);
|
||||||
pid
|
pid
|
||||||
;;
|
|
||||||
|
|
||||||
(** Wait for threads to finish *)
|
(** Wait for threads to finish *)
|
||||||
let join () =
|
let join () =
|
||||||
(* if (!_running) then stop (); *)
|
(* if (!_running) then stop (); *)
|
||||||
List.iter Thread.join (!_threads);
|
List.iter Thread.join (!_threads);
|
||||||
assert (not !_running)
|
assert (not !_running)
|
||||||
;;
|
|
||||||
|
@ -1,36 +1,60 @@
|
|||||||
let update_command_line () =
|
let update_command_line () =
|
||||||
let last = (Array.length Sys.argv) - 2 in
|
let last = (Array.length Sys.argv) - 2 in
|
||||||
Sys.argv.(0) <- Sys.argv.(0) ^ " " ^ Sys.argv.(1);
|
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+1) <- "--"
|
Sys.argv.(last+1) <- ""
|
||||||
|
|
||||||
|
|
||||||
|
let help () =
|
||||||
|
Printf.printf "
|
||||||
|
qmcchem - QMC=Chem command
|
||||||
|
|
||||||
|
Usage:
|
||||||
|
|
||||||
|
qmcchem [-h] COMMAND
|
||||||
|
|
||||||
|
Arguments:
|
||||||
|
|
||||||
|
COMMAND QMC=Chem command to run :
|
||||||
|
[run|edit|stop|result|md5|info|debug]
|
||||||
|
|
||||||
|
Options:
|
||||||
|
|
||||||
|
-h --help Prints the help message.
|
||||||
|
|
||||||
|
Description:
|
||||||
|
|
||||||
|
Driver for subcommands.
|
||||||
|
|
||||||
|
"
|
||||||
|
|
||||||
let () =
|
let () =
|
||||||
let open Command_line in
|
|
||||||
begin
|
|
||||||
set_header_doc (Sys.argv.(0) ^ " - QMC=Chem command");
|
|
||||||
set_description_doc "Driver for subcommands.";
|
|
||||||
set_specs []
|
|
||||||
end;
|
|
||||||
|
|
||||||
if Array.length Sys.argv < 2 then
|
if Array.length Sys.argv < 2 then
|
||||||
(Command_line.help (); failwith "Inconsistent command line");
|
(help (); failwith "Inconsistent command line") ;
|
||||||
|
|
||||||
let command = Sys.argv.(1) in
|
match String.trim Sys.argv.(1) with
|
||||||
update_command_line ();
|
| "-h" | "--help" ->
|
||||||
Command_line.reset ();
|
begin
|
||||||
|
help () ;
|
||||||
match command with
|
exit 0
|
||||||
| "debug" -> let open Qmcchem_debug in command ()
|
end
|
||||||
| "edit" -> let open Qmcchem_edit in command ()
|
| _ ->
|
||||||
| "info" -> let open Qmcchem_info in command ()
|
begin
|
||||||
| "md5" -> let open Qmcchem_md5 in command ()
|
let command =
|
||||||
| "result" -> let open Qmcchem_result in command ()
|
Sys.argv.(1)
|
||||||
| "run" -> let open Qmcchem_run in command ()
|
in
|
||||||
| "stop" -> let open Qmcchem_stop in command ()
|
update_command_line ();
|
||||||
| _ -> (Command_line.help () ; failwith "Inconsistent command line")
|
|
||||||
|
|
||||||
|
match command with
|
||||||
|
| "debug" -> let open Qmcchem_debug in command ()
|
||||||
|
| "edit" -> let open Qmcchem_edit in command ()
|
||||||
|
| "info" -> let open Qmcchem_info in command ()
|
||||||
|
| "md5" -> let open Qmcchem_md5 in command ()
|
||||||
|
| "result" -> let open Qmcchem_result in command ()
|
||||||
|
| "run" -> let open Qmcchem_run in command ()
|
||||||
|
| "stop" -> let open Qmcchem_stop in command ()
|
||||||
|
| _ -> (help () ; failwith "Inconsistent command line")
|
||||||
|
end
|
||||||
|
|
||||||
|
@ -296,7 +296,7 @@ let input_lines filename =
|
|||||||
let create_ezfio_handler () =
|
let create_ezfio_handler () =
|
||||||
let lines =
|
let lines =
|
||||||
input_lines "ezfio.ml"
|
input_lines "ezfio.ml"
|
||||||
|> List.mapi (fun i l -> if i > 470 then Some l else None)
|
|> List.mapi (fun i l -> if i > 474 then Some l else None)
|
||||||
|> List.filter (fun x -> x <> None)
|
|> List.filter (fun x -> x <> None)
|
||||||
|> List.map (fun x ->
|
|> List.map (fun x ->
|
||||||
match x with
|
match x with
|
||||||
|
@ -1,7 +1,7 @@
|
|||||||
#!/bin/bash
|
#!/bin/bash
|
||||||
# This script is supposed to run in $QMCCHEM_PATH
|
# This script is supposed to run in $QMCCHEM_PATH
|
||||||
|
|
||||||
ninja -C ocaml clean
|
make -C ocaml clean
|
||||||
if [[ -d src/IRPF90_temp ]]
|
if [[ -d src/IRPF90_temp ]]
|
||||||
then
|
then
|
||||||
ninja -C src/IRPF90_temp -t clean
|
ninja -C src/IRPF90_temp -t clean
|
||||||
|
@ -8,4 +8,4 @@ fi
|
|||||||
|
|
||||||
cd ${QMCCHEM_PATH}/ocaml || exit -1
|
cd ${QMCCHEM_PATH}/ocaml || exit -1
|
||||||
|
|
||||||
exec ninja -f generated.ninja ${@} || exit -1
|
exec make
|
||||||
|
@ -52,7 +52,7 @@ data = [ \
|
|||||||
]
|
]
|
||||||
|
|
||||||
data_no_set = [\
|
data_no_set = [\
|
||||||
("mo_basis_mo_tot_num" , "integer" , ""),
|
("mo_basis_mo_num" , "integer" , ""),
|
||||||
("pseudo_ao_pseudo_grid" , "double precision" , "(ao_num,pseudo_lmax+pseudo_lmax+1,pseudo_lmax-0+1,nucl_num,pseudo_grid_size)"),
|
("pseudo_ao_pseudo_grid" , "double precision" , "(ao_num,pseudo_lmax+pseudo_lmax+1,pseudo_lmax-0+1,nucl_num,pseudo_grid_size)"),
|
||||||
("pseudo_mo_pseudo_grid" , "double precision" , "(ao_num,pseudo_lmax+pseudo_lmax+1,pseudo_lmax-0+1,nucl_num,pseudo_grid_size)"),
|
("pseudo_mo_pseudo_grid" , "double precision" , "(ao_num,pseudo_lmax+pseudo_lmax+1,pseudo_lmax-0+1,nucl_num,pseudo_grid_size)"),
|
||||||
("pseudo_pseudo_dz_k" , "double precision" , "(nucl_num,pseudo_klocmax)"),
|
("pseudo_pseudo_dz_k" , "double precision" , "(nucl_num,pseudo_klocmax)"),
|
||||||
|
@ -410,7 +410,7 @@ BEGIN_PROVIDER [ integer, mo_tot_num ]
|
|||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
mo_tot_num = -1
|
mo_tot_num = -1
|
||||||
call get_mo_basis_mo_tot_num(mo_tot_num)
|
call get_mo_basis_mo_num(mo_tot_num)
|
||||||
if (mo_tot_num <= 0) then
|
if (mo_tot_num <= 0) then
|
||||||
call abrt(irp_here,'Total number of MOs can''t be <0')
|
call abrt(irp_here,'Total number of MOs can''t be <0')
|
||||||
endif
|
endif
|
||||||
|
Loading…
Reference in New Issue
Block a user