mirror of
https://github.com/LCPQ/quantum_package
synced 2024-07-03 09:55:59 +02:00
Autobuild qp_edit.ml
This commit is contained in:
Thomas Applencourt
parent
295579b7d9
commit
11c0013992
|
|
@ -2,15 +2,10 @@ open Qputils;;
|
|||
open Qptypes;;
|
||||
open Core.Std;;
|
||||
|
||||
|
||||
include Input_ao_basis;;
|
||||
include Input_bielec_integrals;;
|
||||
include Input_bitmasks;;
|
||||
include Input_cisd_sc2_selected;;
|
||||
include Input_determinants;;
|
||||
include Input_electrons;;
|
||||
include Input_full_ci;;
|
||||
include Input_hartree_fock;;
|
||||
include Input_mo_basis;;
|
||||
include Input_nuclei;;
|
||||
|
||||
include Input_auto_generated;;
|
||||
|
|
@ -5,14 +5,14 @@ Welcom the ei_handler.
|
|||
We will create all the ezfio related stuff from a EZFIO.cfg file.
|
||||
|
||||
Usage:
|
||||
ei_handler.py [--path] [--irpf90] [--ezfio_config] [--ocaml] [--ezfio_default]
|
||||
ei_handler.py [--path] [--irpf90] [--ezfio_config] [--ocaml] [--ezfio_default] [--global]
|
||||
|
||||
By default all the option are executed.
|
||||
|
||||
Options:
|
||||
-h --help
|
||||
--path The path of the `EZFIO.cfg`, by default will look in the ${pwd}
|
||||
--irpf90 Create the `ezfio_interface.ipf90`
|
||||
--irpf90 Create the `ezfio_interface.ipf90`
|
||||
who containt all the provider needed
|
||||
(aka all with the `interface: input` parameter)
|
||||
in `${pwd}`
|
||||
|
|
@ -23,6 +23,8 @@ Options:
|
|||
--ezfio_default Create the `${module_lower}_ezfio_interface_default` in
|
||||
`${QPACKAGE_ROOT}/data/ezfio_defaults` needed by
|
||||
the ocaml
|
||||
--global Create all the stuff who need all the EZFIO.cfg
|
||||
|
||||
Format specification :
|
||||
[provider_name] | the name of the provider in irp.f90
|
||||
doc:{str} | Is the doc
|
||||
|
|
@ -93,7 +95,6 @@ def get_type_dict():
|
|||
from os import listdir
|
||||
|
||||
qpackage_root = os.environ['QPACKAGE_ROOT']
|
||||
|
||||
fancy_type_pickle = qpackage_root + "/scripts/ezfio_interface/fancy_type.p"
|
||||
|
||||
if fancy_type_pickle in listdir(os.getcwd()):
|
||||
|
|
@ -145,7 +146,9 @@ def get_type_dict():
|
|||
b = r.find('let untouched = "')
|
||||
e = r.find(';;', b)
|
||||
|
||||
l_un = [i for i in r[b:e].splitlines() if i.strip().startswith("module")]
|
||||
l_un = [
|
||||
i for i in r[
|
||||
b:e].splitlines() if i.strip().startswith("module")]
|
||||
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||
# q p _ t y p e s _ g e n e r a t e #
|
||||
|
|
@ -294,7 +297,6 @@ def create_ezfio_provider(dict_ezfio_cfg):
|
|||
return [code, ...]
|
||||
"""
|
||||
from ezfio_generate_provider import EZFIO_Provider
|
||||
|
||||
dict_code_provider = dict()
|
||||
|
||||
ez_p = EZFIO_Provider()
|
||||
|
|
@ -487,7 +489,7 @@ def save_ezfio_default(module_lower, str_ezfio_default):
|
|||
f.write(str_ezfio_default)
|
||||
|
||||
|
||||
def create_ocaml_input(dict_ezfio_cfg,module_lower):
|
||||
def create_ocaml_input(dict_ezfio_cfg, module_lower):
|
||||
|
||||
# ~#~#~#~# #
|
||||
# I n i t #
|
||||
|
|
@ -600,6 +602,93 @@ def save_ocaml_input(module_lower, str_ocaml_input):
|
|||
f.write(str_ocaml_input)
|
||||
|
||||
|
||||
def create_ocaml_input_global():
|
||||
"""
|
||||
Check for all the EZFIO.cfg get the module lower
|
||||
then create incule {module_lower}.ml
|
||||
"""
|
||||
|
||||
# ~#~#~#~# #
|
||||
# I n i t #
|
||||
# ~#~#~#~# #
|
||||
|
||||
from os import listdir
|
||||
from os.path import isdir, join, exists
|
||||
|
||||
mypath = "{0}/src".format(os.environ['QPACKAGE_ROOT'])
|
||||
|
||||
onlyfodler = [f for f in listdir(mypath) if isdir(join(mypath, f))]
|
||||
|
||||
l_module_lower = [f.lower() for f in onlyfodler
|
||||
if exists("{0}/{1}/EZFIO.cfg".format(mypath, f))]
|
||||
|
||||
# ~#~#~#~#~#~#~#~# #
|
||||
# C r e a t i o n #
|
||||
# ~#~#~#~#~#~#~#~# #
|
||||
|
||||
from ezfio_generate_ocaml import EZFIO_ocaml
|
||||
|
||||
qpackage_root = os.environ['QPACKAGE_ROOT']
|
||||
path = qpackage_root + "/scripts/ezfio_interface/qp_edit_template"
|
||||
|
||||
with open(path, "r") as f:
|
||||
template_raw = f.read()
|
||||
|
||||
e = EZFIO_ocaml(l_module_lower=l_module_lower)
|
||||
|
||||
template = template_raw.format(keywords=e.create_qp_keywords(),
|
||||
keywords_to_string=e.create_qp_keywords_to_string(),
|
||||
section_to_rst=e.create_qp_section_to_rst(),
|
||||
write=e.create_qp_write(),
|
||||
tasks=e.create_qp_tasks())
|
||||
|
||||
input_auto = e.create_input_auto_generated()
|
||||
|
||||
return (template, input_auto)
|
||||
|
||||
|
||||
def save_ocaml_input_auto(str_ocaml_input_global):
|
||||
"""
|
||||
Write the str_ocaml_input in
|
||||
$QPACKAGE_ROOT/ocaml/Input_auto_generated.ml
|
||||
"""
|
||||
|
||||
path = "{0}/ocaml/Input_auto_generated.ml".format(os.environ['QPACKAGE_ROOT'])
|
||||
|
||||
try:
|
||||
f = open(path, "r")
|
||||
except IOError:
|
||||
old_output = ""
|
||||
else:
|
||||
old_output = f.read()
|
||||
f.close()
|
||||
|
||||
if str_ocaml_input_global != old_output:
|
||||
with open(path, "w+") as f:
|
||||
f.write(str_ocaml_input_global)
|
||||
|
||||
|
||||
def save_ocaml_qp_edit(str_ocaml_qp_edit):
|
||||
"""
|
||||
Write the str_ocaml_qp_edit in
|
||||
$QPACKAGE_ROOT/ocaml/qp_edit.ml
|
||||
"""
|
||||
|
||||
path = "{0}/ocaml/qp_edit.ml".format(os.environ['QPACKAGE_ROOT'])
|
||||
|
||||
try:
|
||||
f = open(path, "r")
|
||||
except IOError:
|
||||
old_output = ""
|
||||
else:
|
||||
old_output = f.read()
|
||||
f.close()
|
||||
|
||||
if str_ocaml_qp_edit != old_output:
|
||||
with open(path, "w+") as f:
|
||||
f.write(str_ocaml_qp_edit)
|
||||
|
||||
|
||||
if __name__ == "__main__":
|
||||
arguments = docopt(__doc__)
|
||||
|
||||
|
|
@ -608,29 +697,30 @@ if __name__ == "__main__":
|
|||
# _|_ | | | |_
|
||||
#
|
||||
|
||||
if not arguments["--path"]:
|
||||
config_file_path = "EZFIO.cfg"
|
||||
if "EZFIO.cfg" not in os.listdir(os.getcwd()):
|
||||
sys.exit(0)
|
||||
else:
|
||||
config_file_path = arguments["path"]
|
||||
if not arguments["--global"]:
|
||||
if not arguments["--path"]:
|
||||
config_file_path = "EZFIO.cfg"
|
||||
if "EZFIO.cfg" not in os.listdir(os.getcwd()):
|
||||
sys.exit(0)
|
||||
else:
|
||||
config_file_path = arguments["path"]
|
||||
|
||||
# Get the full path
|
||||
config_file_path = os.path.expanduser(config_file_path)
|
||||
config_file_path = os.path.expandvars(config_file_path)
|
||||
config_file_path = os.path.abspath(config_file_path)
|
||||
# Get the full path
|
||||
config_file_path = os.path.expanduser(config_file_path)
|
||||
config_file_path = os.path.expandvars(config_file_path)
|
||||
config_file_path = os.path.abspath(config_file_path)
|
||||
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
|
||||
# G e t _ m o d u l e _ d i r #
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
|
||||
# G e t _ m o d u l e _ d i r #
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
|
||||
|
||||
path_dirname = os.path.dirname(config_file_path)
|
||||
module = [i for i in path_dirname.split("/") if i][-1]
|
||||
module_lower = module.lower()
|
||||
path_dirname = os.path.dirname(config_file_path)
|
||||
module = [i for i in path_dirname.split("/") if i][-1]
|
||||
module_lower = module.lower()
|
||||
|
||||
# Because we only authorise this right now!
|
||||
ezfio_dir = module_lower
|
||||
dict_ezfio_cfg = get_dict_config_file(config_file_path, ezfio_dir)
|
||||
# Because we only authorise this right now!
|
||||
ezfio_dir = module_lower
|
||||
dict_ezfio_cfg = get_dict_config_file(config_file_path, ezfio_dir)
|
||||
|
||||
# _
|
||||
# / _ _| _ _ _ ._ _ ._ _. _|_ o _ ._
|
||||
|
|
@ -644,7 +734,7 @@ if __name__ == "__main__":
|
|||
"--ezfio_config",
|
||||
"--ocaml",
|
||||
"--ezfio_default",
|
||||
]]):
|
||||
"--global"]]):
|
||||
# User changer somme argument, do what he want
|
||||
do_all = False
|
||||
else:
|
||||
|
|
@ -670,13 +760,22 @@ if __name__ == "__main__":
|
|||
# ~#~#~#~#~#~#
|
||||
# O c a m l #
|
||||
# ~#~#~#~#~#~#
|
||||
if do_all or arguments["--ocaml"]:
|
||||
str_ocaml_input = create_ocaml_input(dict_ezfio_cfg, module_lower)
|
||||
save_ocaml_input(module_lower, str_ocaml_input)
|
||||
|
||||
str_ocaml_input = create_ocaml_input(dict_ezfio_cfg, module_lower)
|
||||
save_ocaml_input(module_lower, str_ocaml_input)
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||
# e z f i o _ d e f a u l t #
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||
if do_all or arguments["--ezfio_default"]:
|
||||
str_ezfio_default = create_ezfio_default(dict_ezfio_cfg)
|
||||
save_ezfio_default(module_lower, str_ezfio_default)
|
||||
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||
# e z f i o _ d e f a u l t #
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||
|
||||
str_ezfio_default = create_ezfio_default(dict_ezfio_cfg)
|
||||
save_ezfio_default(module_lower, str_ezfio_default)
|
||||
if do_all or arguments["--global"]:
|
||||
str_ocaml_qp_edit, str_ocaml_input_auto = create_ocaml_input_global()
|
||||
save_ocaml_input_auto(str_ocaml_input_auto)
|
||||
save_ocaml_qp_edit(str_ocaml_qp_edit)
|
||||
|
|
|
|||
|
|
@ -1,6 +1,7 @@
|
|||
#!/usr/bin/env python
|
||||
|
||||
import sys
|
||||
import os
|
||||
|
||||
# If type in **kwargs
|
||||
from ei_handler import Type
|
||||
|
|
@ -227,7 +228,8 @@ class EZFIO_ocaml(object):
|
|||
"let write{ "]
|
||||
l_template += [" {0};".format(p) for p in self.l_ezfio_name]
|
||||
l_template += [" } ="]
|
||||
l_template += [" write_{0:<30} {0};".format(p) for p in self.l_ezfio_name]
|
||||
l_template += [" write_{0:<30} {0};".format(p)
|
||||
for p in self.l_ezfio_name]
|
||||
l_template += [";;"]
|
||||
|
||||
# ~#~#~#~#~#~ #
|
||||
|
|
@ -324,3 +326,158 @@ class EZFIO_ocaml(object):
|
|||
# R e t u r n #
|
||||
# ~#~#~#~#~#~ #
|
||||
return "\n ".join(l_template)
|
||||
|
||||
def create_input_auto_generated(self):
|
||||
"""
|
||||
Generate the include of all the Input_module.lower template
|
||||
"""
|
||||
|
||||
# ~#~#~#~#~#~#~#~ #
|
||||
# C h e c k i n g #
|
||||
# ~#~#~#~#~#~#~#~ #
|
||||
|
||||
self.check_if_init(["l_module_lower"],
|
||||
sys._getframe().f_code.co_name)
|
||||
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
|
||||
# C r e a t e _ t e m pl a t e #
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
|
||||
|
||||
l_template = ['open Qputils;;',
|
||||
'open Qptypes;;',
|
||||
'open Core.Std;;',
|
||||
'']
|
||||
|
||||
for m in self.l_module_lower:
|
||||
l_template += ["include Input_{0}".format(m)]
|
||||
|
||||
# ~#~#~#~#~#~ #
|
||||
# R e t u r n #
|
||||
# ~#~#~#~#~#~ #
|
||||
|
||||
return "\n".join(l_template)
|
||||
|
||||
def create_qp_keywords(self):
|
||||
"""
|
||||
Generate keywords template
|
||||
"""
|
||||
|
||||
# ~#~#~#~#~#~#~#~ #
|
||||
# C h e c k i n g #
|
||||
# ~#~#~#~#~#~#~#~ #
|
||||
|
||||
self.check_if_init(["l_module_lower"],
|
||||
sys._getframe().f_code.co_name)
|
||||
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
|
||||
# C r e a t e _ t e m pl a t e #
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
|
||||
|
||||
l_template = ["| {0}".format(m.capitalize())
|
||||
for m in self.l_module_lower]
|
||||
|
||||
# ~#~#~#~#~#~ #
|
||||
# R e t u r n #
|
||||
# ~#~#~#~#~#~ #
|
||||
|
||||
return "\n".join(l_template)
|
||||
|
||||
def create_qp_keywords_to_string(self):
|
||||
"""
|
||||
Generate keywords to string template
|
||||
"""
|
||||
|
||||
# ~#~#~#~#~#~#~#~ #
|
||||
# C h e c k i n g #
|
||||
# ~#~#~#~#~#~#~#~ #
|
||||
|
||||
self.check_if_init(["l_module_lower"],
|
||||
sys._getframe().f_code.co_name)
|
||||
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
|
||||
# C r e a t e _ t e m pl a t e #
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
|
||||
|
||||
l_template = ['| {0} -> "{0}"'.format(m.capitalize())
|
||||
for m in self.l_module_lower]
|
||||
|
||||
# ~#~#~#~#~#~ #
|
||||
# R e t u r n #
|
||||
# ~#~#~#~#~#~ #
|
||||
|
||||
return "\n".join(l_template)
|
||||
|
||||
def create_qp_section_to_rst(self):
|
||||
"""
|
||||
Generate section to rst
|
||||
"""
|
||||
# ~#~#~#~#~#~#~#~ #
|
||||
# C h e c k i n g #
|
||||
# ~#~#~#~#~#~#~#~ #
|
||||
|
||||
self.check_if_init(["l_module_lower"],
|
||||
sys._getframe().f_code.co_name)
|
||||
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
|
||||
# C r e a t e _ t e m pl a t e #
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
|
||||
|
||||
l_template = []
|
||||
for m in self.l_module_lower:
|
||||
m_cap = m.capitalize()
|
||||
l_template += [" | {0} ->".format(m_cap),
|
||||
" f {0}.(read, to_rst)".format(m_cap)]
|
||||
|
||||
# ~#~#~#~#~#~ #
|
||||
# R e t u r n #
|
||||
# ~#~#~#~#~#~ #
|
||||
|
||||
return "\n".join(l_template)
|
||||
|
||||
def create_qp_write(self):
|
||||
"""
|
||||
Generate write
|
||||
"""
|
||||
# ~#~#~#~#~#~#~#~ #
|
||||
# C h e c k i n g #
|
||||
# ~#~#~#~#~#~#~#~ #
|
||||
|
||||
self.check_if_init(["l_module_lower"],
|
||||
sys._getframe().f_code.co_name)
|
||||
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
|
||||
# C r e a t e _ t e m pl a t e #
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
|
||||
|
||||
str_ = " | {0} -> write {0}.(of_rst, write) s"
|
||||
l_template = [str_.format(m.capitalize()) for m in self.l_module_lower]
|
||||
|
||||
# ~#~#~#~#~#~ #
|
||||
# R e t u r n #
|
||||
# ~#~#~#~#~#~ #
|
||||
|
||||
return "\n".join(l_template)
|
||||
|
||||
def create_qp_tasks(self):
|
||||
"""
|
||||
Generate taks
|
||||
"""
|
||||
# ~#~#~#~#~#~#~#~ #
|
||||
# C h e c k i n g #
|
||||
# ~#~#~#~#~#~#~#~ #
|
||||
|
||||
self.check_if_init(["l_module_lower"],
|
||||
sys._getframe().f_code.co_name)
|
||||
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
|
||||
# C r e a t e _ t e m pl a t e #
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
|
||||
|
||||
l_template = [" {0} ; ".format(m.capitalize())
|
||||
for m in self.l_module_lower]
|
||||
|
||||
# ~#~#~#~#~#~ #
|
||||
# R e t u r n #
|
||||
# ~#~#~#~#~#~ #
|
||||
|
||||
return "\n".join(l_template)
|
||||
|
|
|
|||
|
|
@ -11,27 +11,21 @@ open Core.Std;;
|
|||
(** Keywords used to define input sections *)
|
||||
type keyword =
|
||||
| Ao_basis
|
||||
| Bielec_integrals
|
||||
| Cisd_sc2_selected
|
||||
| Determinants
|
||||
| Electrons
|
||||
| Full_ci
|
||||
| Hartree_fock
|
||||
| Mo_basis
|
||||
| Nuclei
|
||||
{keywords}
|
||||
;;
|
||||
|
||||
|
||||
let keyword_to_string = function
|
||||
| Ao_basis -> "AO basis"
|
||||
| Bielec_integrals -> "Two electron integrals"
|
||||
| Cisd_sc2_selected -> "CISD (SC)^2"
|
||||
| Determinants -> "Determinants"
|
||||
| Electrons -> "Electrons"
|
||||
| Full_ci -> "Selected Full-CI"
|
||||
| Hartree_fock -> "Hartree-Fock"
|
||||
| Mo_basis -> "MO basis"
|
||||
| Nuclei -> "Molecule"
|
||||
{keywords_to_string}
|
||||
;;
|
||||
|
||||
|
||||
|
|
@ -70,24 +64,17 @@ let get s =
|
|||
begin
|
||||
let open Input in
|
||||
match s with
|
||||
| Full_ci ->
|
||||
f Full_ci.(read, to_rst)
|
||||
| Hartree_fock ->
|
||||
f Hartree_fock.(read, to_rst)
|
||||
| Mo_basis ->
|
||||
f Mo_basis.(read, to_rst)
|
||||
| Electrons ->
|
||||
f Electrons.(read, to_rst)
|
||||
| Cisd_sc2_selected ->
|
||||
f Cisd_sc2_selected.(read, to_rst)
|
||||
| Nuclei ->
|
||||
f Nuclei.(read, to_rst)
|
||||
| Ao_basis ->
|
||||
f Ao_basis.(read, to_rst)
|
||||
| Bielec_integrals ->
|
||||
f Bielec_integrals.(read, to_rst)
|
||||
| Determinants ->
|
||||
f Determinants.(read, to_rst)
|
||||
{section_to_rst}
|
||||
end
|
||||
with
|
||||
| Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "")
|
||||
|
|
@ -125,11 +112,8 @@ let set str s =
|
|||
in
|
||||
let open Input in
|
||||
match s with
|
||||
| Hartree_fock -> write Hartree_fock.(of_rst, write) s
|
||||
| Full_ci -> write Full_ci.(of_rst, write) s
|
||||
{write}
|
||||
| Electrons -> write Electrons.(of_rst, write) s
|
||||
| Cisd_sc2_selected -> write Cisd_sc2_selected.(of_rst, write) s
|
||||
| Bielec_integrals -> write Bielec_integrals.(of_rst, write) s
|
||||
| Determinants -> write Determinants.(of_rst, write) s
|
||||
| Nuclei -> write Nuclei.(of_rst, write) s
|
||||
| Ao_basis -> () (* TODO *)
|
||||
|
|
@ -176,10 +160,7 @@ let run check_only ezfio_filename =
|
|||
Nuclei ;
|
||||
Ao_basis;
|
||||
Electrons ;
|
||||
Bielec_integrals ;
|
||||
Hartree_fock ;
|
||||
Cisd_sc2_selected ;
|
||||
Full_ci ;
|
||||
{tasks}
|
||||
Mo_basis;
|
||||
Determinants ;
|
||||
]
|
||||
Loading…
Reference in New Issue
Block a user