mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-11-06 22:23:39 +01:00
150 lines
3.6 KiB
OCaml
150 lines
3.6 KiB
OCaml
open Core.Std
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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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| `Yes ->
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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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