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mirror of https://gitlab.com/scemama/qmcchem.git synced 2024-06-21 20:52:06 +02:00
qmcchem/ocaml/QmcMd5.ml

150 lines
3.6 KiB
OCaml

(** Directory containing the list of input files. The directory is created is inexistant. *)
let input_directory = lazy (
let ezfio_filename =
Lazy.force Qputils.ezfio_filename
in
let dirname =
Filename.concat ezfio_filename "input"
in
begin
if not (Sys.file_exists dirname) then
Unix.mkdir dirname 0o777
end ;
dirname
)
(** List of files responsible for the MD5 key of the input *)
let files_to_track = [
"ao_basis/ao_coef.gz" ;
"ao_basis/ao_expo.gz" ;
"ao_basis/ao_nucl.gz" ;
"ao_basis/ao_num" ;
"ao_basis/ao_power.gz" ;
"ao_basis/ao_prim_num.gz" ;
"electrons/elec_alpha_num" ;
"electrons/elec_beta_num" ;
"electrons/elec_walk_num" ;
"jastrow/jast_type" ;
"mo_basis/mo_coef.gz" ;
"mo_basis/mo_tot_num" ;
"nuclei/nucl_charge.gz" ;
"nuclei/nucl_coord.gz" ;
"nuclei/nucl_num" ;
"simulation/ci_threshold" ;
"simulation/nucl_fitcusp_factor" ;
"simulation/jast_a_up_dn" ;
"simulation/jast_a_up_up" ;
"simulation/jast_b_up_dn" ;
"simulation/jast_b_up_up" ;
"simulation/jast_core_a1" ;
"simulation/jast_core_a2" ;
"simulation/jast_core_b1" ;
"simulation/jast_core_b2" ;
"simulation/jast_een_e_a.gz" ;
"simulation/jast_een_e_b.gz" ;
"simulation/jast_een_n.gz" ;
"simulation/jast_pen.gz" ;
"simulation/method" ;
"simulation/time_step" ;
"simulation/dmc_projection_time" ;
"spindeterminants/bit_kind" ;
"spindeterminants/n_det" ;
"spindeterminants/n_det_alpha" ;
"spindeterminants/n_det_beta" ;
"spindeterminants/n_int" ;
"spindeterminants/n_states" ;
"spindeterminants/psi_coef_matrix_columns.gz" ;
"spindeterminants/psi_coef_matrix_rows.gz" ;
"spindeterminants/psi_coef_matrix_values.gz" ;
"spindeterminants/psi_det_alpha.gz" ;
"spindeterminants/psi_det_beta.gz" ;
"/pseudo/do_pseudo" ;
"/pseudo/mo_pseudo_grid.gz" ;
"/pseudo/pseudo_dz_kl.gz";
"/pseudo/pseudo_klocmax" ;
"/pseudo/pseudo_n_k.gz" ;
"/pseudo/pseudo_v_kl.gz" ;
"/pseudo/pseudo_grid_rmax" ;
"/pseudo/pseudo_kmax" ;
"/pseudo/pseudo_n_kl.gz" ;
"/pseudo/pseudo_dz_k.gz" ;
"/pseudo/pseudo_grid_size" ;
"/pseudo/pseudo_v_k.gz" ;
]
(** Get an MD5 ke from the content of a file. *)
let hash_file filename =
if Sys.file_exists filename then
begin
let ic = open_in filename in
let result =
Cryptokit.hash_channel (Cryptokit.Hash.md5 ()) ic
|> Cryptokit.transform_string (Cryptokit.Hexa.encode ())
in
close_in ic;
result
end
else ""
(** Cache containing the current value of the MD5 hash. *)
let _hash =
ref None
(** Get the hash correcponding to the EZFIO file. *)
let hash () =
let compute_hash () =
let ezfio_filename =
Lazy.force Qputils.ezfio_filename
in
let old_md5 =
if Ezfio.has_simulation_md5_key () then
Ezfio.get_simulation_md5_key ()
else
""
in
let md5_string =
files_to_track
|> List.rev_map (fun x -> Printf.sprintf "%s/%s" ezfio_filename x)
|> List.rev_map hash_file
|> String.concat ""
in
let new_md5 =
md5_string
|> Cryptokit.hash_string (Cryptokit.Hash.md5 ())
|> Cryptokit.transform_string (Cryptokit.Hexa.encode ())
in
if (new_md5 <> old_md5) then
begin
Printf.eprintf "Info : MD5 key changed\n %s\n-> %s\n%!" old_md5 new_md5 ;
Ezfio.set_simulation_md5_key new_md5
end
;
new_md5
in
match (!_hash) with
| Some key -> key
| None ->
begin
let key =
compute_hash ()
in
_hash := Some key ;
key
end
(** Reset the cache of the MD5 hash. *)
let reset_hash () =
_hash := None;
ignore (hash ())