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https://github.com/LCPQ/quantum_package
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Update doc
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Thomas Applencourt
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README.md
40
README.md
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@ -117,3 +117,43 @@ You can type `ninja all` in a module for compiling all the submodule
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ssh -fN -D 10000 user@external-server.com
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ssh -fN -D 10000 user@external-server.com
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# Note on EZFIO.cfg
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##Format specification :
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Required:
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[<provider_name>] The name of the provider in irp.f90 and in the EZFIO lib
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doc:<str> The plain text documentation
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type:<str> A Fancy_type supported by the ocaml.
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type `ei_handler.py get_supported_type` for a list
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interface:<str> The interface is list of string sepeared by "," who can containt :
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- ezfio (if you only whant the ezfiolib)
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- provider (if you want the provider)
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- ocaml (if you want the ocaml gestion)
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Optional:
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default: <str> The default value needed,
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if 'ocaml' is in interface list.
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! No list is allowed for now !
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size: <str> The size information.
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(by default is one)
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Example : 1, =sum(ao_num); (ao_num,3)
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ezfio_name: <str> The name for the EZFIO lib
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(by default is <provider_name>)
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ezfio_dir: <str> Will be the folder of EZFIO.
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(by default is <module_lower>)
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##Example of EZFIO.cfg:
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```
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[thresh_SCF]
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doc: Threshold on the convergence of the Hartree Fock energy
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type: Threshold
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default: 1.e-10
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interface: provider,ezfio,ocaml
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size: 1
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[energy]
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type: Strictly_negative_float
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doc: Calculated HF energy
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interface: ezfio
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```
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@ -10,40 +10,44 @@ Usage:
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[--ezfio_config]
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[--ezfio_config]
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[--ocaml]
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[--ocaml]
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[--ezfio_default]
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[--ezfio_default]
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ei_handler.py list_supported_type
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ei_handler.py ocaml_global
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ei_handler.py ocaml_global
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By default all the option are executed.
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By default all the option are executed.
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Options:
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Options:
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-h --help
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-h --help
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--irpf90 Create the `ezfio_interface.irpf90`
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--irpf90 Create the `<module>/ezfio_interface.irpf90`
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which contains all the providers needed
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which contains all the providers needed
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(aka all with the `interface: input` parameter)
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--ezfio_config Create the `<module_lower>_ezfio_interface_config` in
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in `${pwd}`
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`${QP_EZFIO}/config/`
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--ezfio_config Create the `${module_lower}_ezfio_interface_config` in
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--ocaml Create all the stuff needed by *qp_edit*:
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`${QP_ROOT}/EZFIO/config/`
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-`Input_<module_lower>.ml` and
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This file is needed by *EZFIO* to create the `libezfio.so`
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- <module_lower>_ezfio_interface_default`
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--ocaml Create the `Input_module.lower.ml` for the *qp_edit*
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ocaml_global Create the *qp_edit*
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--ezfio_default Create the `${module_lower}_ezfio_interface_default` in
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`${QP_ROOT}/data/ezfio_defaults` needed by
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the ocaml
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ocaml_global Create the qp_edit
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Format specification :
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Format specification :
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[provider_name] | the name of the provider in irp.f90
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doc:{str} | Is the doc
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Required:
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Type:{str} | Is a fancy_type supported by the ocaml
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[<provider_name>] The name of the provider in irp.f90 and in the EZFIO lib
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ezfio_name:{str} | Will be the name of the file for the ezfio
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doc:<str> The plain text documentation
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(optional by default is the name of the provider)
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type:<str> A Fancy_type supported by the ocaml.
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interface:{str} | The provider is string sepeared by "," who can containt
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type `ei_handler.py get_supported_type` for a list
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ezfio (if you only whant the ezfiolib)
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interface:<str> The interface is list of string sepeared by "," who can containt :
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provider (if you want the provider)
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- ezfio (if you only whant the ezfiolib)
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ocaml (if you want the ocaml gestion)
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- provider (if you want the provider)
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So for example:
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- ocaml (if you want the ocaml gestion)
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interface: provider,ezfio,ocaml
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Optional:
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default:{str} | The default value if 'ocam' in interface:
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default: <str> The default value needed,
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size:{str} | the size information
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if 'ocaml' is in interface list.
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(like 1 or =sum(ao_num) or (ao_num,3) )
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! No list is allowed for now !
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size: <str> The size information.
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(by default is one)
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Example : 1, =sum(ao_num); (ao_num,3)
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ezfio_name: <str> The name for the EZFIO lib
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(by default is <provider_name>)
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ezfio_dir: <str> Will be the folder of EZFIO.
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(by default is <module_lower>)
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Example of EZFIO.cfg:
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Example of EZFIO.cfg:
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```
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```
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@ -198,19 +202,6 @@ def get_dict_config_file(module_obj):
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size,
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size,
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interface,
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interface,
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default}
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default}
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- Type : Is a Type named tuple who containt
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fortran and ocaml type
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- doc : Is the doc
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- ezfio_name : Will be the name of the file
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- ezfio_dir : Will be the folder who containt the ezfio_name
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* /ezfio_dir/ezfio_name
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* equal to MODULE_lower name by default.
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- interface : The provider is lit of [provider,ezfio,ocaml]
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- default : The default value /!\ stored in a Type named type!
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if interface == input
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- size : Is the string read in ezfio.cgf who containt the size information
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(like 1 or =sum(ao_num))
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"""
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"""
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# ~#~#~#~ #
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# ~#~#~#~ #
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# I n i t #
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# I n i t #
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@ -730,9 +721,9 @@ def code_generation(arguments, dict_ezfio_cfg, m):
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str_ezfio_config = create_ezfio_config(dict_ezfio_cfg)
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str_ezfio_config = create_ezfio_config(dict_ezfio_cfg)
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save_ezfio_config(module_lower, str_ezfio_config)
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save_ezfio_config(module_lower, str_ezfio_config)
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# ~#~#~#~#~#~#
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
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# O c a m l #
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# O c a m l & e z f i o _ d e f a u l t #
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# ~#~#~#~#~#~#
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
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if do_all or arguments["--ocaml"]:
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if do_all or arguments["--ocaml"]:
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try:
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try:
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str_ocaml_input = create_ocaml_input(dict_ezfio_cfg, module_lower)
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str_ocaml_input = create_ocaml_input(dict_ezfio_cfg, module_lower)
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@ -741,20 +732,19 @@ def code_generation(arguments, dict_ezfio_cfg, m):
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else:
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else:
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save_ocaml_input(module_lower, str_ocaml_input)
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save_ocaml_input(module_lower, str_ocaml_input)
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# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
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# e z f i o _ d e f a u l t #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
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if do_all or arguments["--ezfio_default"]:
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str_ezfio_default = create_ezfio_default(dict_ezfio_cfg)
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str_ezfio_default = create_ezfio_default(dict_ezfio_cfg)
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save_ezfio_default(module_lower, str_ezfio_default)
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save_ezfio_default(module_lower, str_ezfio_default)
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if __name__ == "__main__":
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if __name__ == "__main__":
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arguments = docopt(__doc__)
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arguments = docopt(__doc__)
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# ___
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# ___
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# | ._ o _|_
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# | ._ o _|_
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# _|_ | | | |_
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# _|_ | | | |_
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#
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#
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if arguments["list_supported_type"]:
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for i in get_type_dict():
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print i
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sys.exit(0)
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if arguments["ocaml_global"]:
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if arguments["ocaml_global"]:
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# ~#~#~#~# #
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# ~#~#~#~# #
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l_module = get_l_module_with_auto_generate_ocaml_lower()
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l_module = get_l_module_with_auto_generate_ocaml_lower()
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print l_module
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str_ocaml_qp_edit, str_ocaml_input_auto = create_ocaml_input_global(l_module)
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str_ocaml_qp_edit, str_ocaml_input_auto = create_ocaml_input_global(l_module)
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save_ocaml_input_auto(str_ocaml_input_auto)
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save_ocaml_input_auto(str_ocaml_input_auto)
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