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Cleaning, Need to add EZFIO creation support
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@ -7,17 +7,33 @@ EZFIO.cfg are in MODULE directories.
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create : ezfio_interface.irp.f
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folder_ezfio_inteface_config
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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 : Is the doc
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- Type : Is a fancy_type support by the ocaml
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- ezfio_name : Will be the name of the file for the ezfio
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(optional by default is the name of the provider)
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- interface : The provider is a imput or a output
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- default : The default value if interface == output:
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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) or (ao_num,3) )
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Example 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: output
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default: 10000
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size : ao_num, 3
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[do_pt2_end]
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type: logical
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doc: If true, compute the PT2 at the end of the selection
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default: true
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interface: input
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size : 1
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```
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"""
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@ -111,16 +127,16 @@ def get_dict_config_file(config_file_path, module_lower):
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interface,
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default}
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Type : Is a fancy_type named typle who containt 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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- Type : Is a fancy_type named typle who containt 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 for the moment.
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interface : The provider is a imput or a output
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if is a output:
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default : The default value
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- interface : The provider is a imput or a output
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- default : The default value if interface == output:
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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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# I n i t #
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@ -150,7 +166,7 @@ def get_dict_config_file(config_file_path, module_lower):
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pvd = section.lower()
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# Create the dictionary who containt the value per default
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d_default = {"ezfio_name": pvd, "size": 1}
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d_default = {"ezfio_name": pvd}
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# Set the ezfio_dir
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d[pvd]["ezfio_dir"] = module_lower
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@ -177,6 +193,7 @@ def get_dict_config_file(config_file_path, module_lower):
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try:
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d[pvd][option] = config_file.get(section, option).lower()
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except ConfigParser.NoOptionError:
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if option in d_default:
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d[pvd][option] = d_default[option]
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# If interface is output we need a default value information
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@ -197,7 +214,8 @@ def create_ezfio_provider(dict_ezfio_cfg):
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ezfio_name,
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ezfio_dir,
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interface,
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default}
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default
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size}
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create the a list who containt all the code for the provider
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return [code, ...]
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"""
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@ -259,11 +277,13 @@ def create_ezfio_config(dict_ezfio_cfg, opt, module_lower):
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"""
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def size_format_to_ezfio(size_raw):
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"""If = is a formula do nothing
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Else but the parenthsesis because is the ezfio_ format
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"""If = is a formula so do nothing
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If the value are between parenthsesis donothing
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Else put the parenthsesis
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"""
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size_raw = str(size_raw)
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if size_raw.startswith('='):
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if any([size_raw.startswith('='),
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size_raw.startswith("(") and size_raw.endswith(")")]):
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size_convert = size_raw
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else:
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size_convert = "({0})".format(size_raw)
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@ -300,12 +320,16 @@ def create_ezfio_config(dict_ezfio_cfg, opt, module_lower):
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# Get the value from dict
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name_raw = provider_name.lower()
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fortran_type_raw = provider_info["type"].fortran
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size_raw = size_format_to_ezfio(provider_info["size"])
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if "size" in provider_info and not provider_info["size"] == "1":
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size_raw = provider_info["size"]
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else:
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size_raw = None
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# Get the string in to good format (left align and co)
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str_name = str_name_format(name_raw)
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str_fortran_type = str_type_format(fortran_type_raw)
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str_size = size_raw
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str_size = size_format_to_ezfio(size_raw) if size_raw else ""
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# Return the string
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s = " {0} {1} {2}".format(str_name, str_fortran_type, str_size)
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