mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-14 01:53:55 +01:00
579 lines
17 KiB
Python
Executable File
579 lines
17 KiB
Python
Executable File
#!/usr/bin/env python
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# -*- coding: utf-8 -*-
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"""
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Take a path in argv
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Check if EZFIO.cfg exists.
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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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Ezfio_dir : is equal to MODULE.lower!
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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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import sys
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import os
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import os.path
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import ConfigParser
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from collections import defaultdict
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from collections import namedtuple
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Type = namedtuple('Type', 'fancy ocaml fortran')
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def is_bool(str_):
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"""
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Take a string, if is a bool return the convert into
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fortran and ocaml one.
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"""
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if str_.lower() in ['true', '.true.']:
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return Type(None, "true", ".True.")
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elif str_.lower() in ['false', '.False.']:
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return Type(None, "false", ".False")
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else:
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raise TypeError
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def get_type_dict():
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"""
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This function makes the correspondance between the type of value read in
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ezfio.cfg into the f90 and Ocam Type
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return fancy_type[fancy_type] = namedtuple('Type', 'ocaml fortran')
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For example fancy_type['Ndet'].fortran = interger
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.ocaml = int
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"""
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# ~#~#~#~#~ #
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# P i c l e #
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# ~#~#~#~#~ #
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import cPickle as pickle
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from os import listdir
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qpackage_root = os.environ['QPACKAGE_ROOT']
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fancy_type_pickle = qpackage_root + "/scripts/ezfio_interface/fancy_type.p"
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if fancy_type_pickle in listdir(os.getcwd()):
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fancy_type = pickle.load(open(fancy_type_pickle, "rb"))
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return fancy_type
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# ~#~#~#~ #
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# I n i t #
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# ~#~#~#~ #
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fancy_type = defaultdict(dict)
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# ~#~#~#~#~#~#~#~ #
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# R a w _ t y p e #
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# ~#~#~#~#~#~#~#~ #
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fancy_type['integer'] = Type(None, "int", "integer")
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fancy_type['int'] = Type(None, "int", "integer")
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fancy_type['float'] = Type(None, "float", "double precision")
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fancy_type['double precision'] = Type(None, "float", "double precision")
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fancy_type['logical'] = Type(None, "bool", "logical")
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fancy_type['bool'] = Type(None, "bool", "logical")
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fancy_type['character*32'] = Type(None, "string", "character*32")
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fancy_type['character*60'] = Type(None, "string", "character*60")
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fancy_type['character*256'] = Type(None, "string", "character*256")
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# ~#~#~#~#~#~#~#~ #
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# q p _ t y p e s #
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# ~#~#~#~#~#~#~#~ #
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# Dict to change ocaml LowLevel type into FortranLowLevel type
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ocaml_to_fortran = {"int": "integer",
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"float": "double precision",
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"logical": "logical",
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"string": "character*32"}
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# Read and parse qptype
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src = qpackage_root + "/ocaml/qptypes_generator.ml"
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with open(src, "r") as f:
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l = [i for i in f.read().splitlines() if i.strip().startswith("*")]
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# Read the fancy_type, the ocaml. and convert the ocam to the fortran
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for i in l:
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str_fancy_type = i.split()[1].strip()
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str_ocaml_type = i.split()[3]
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str_fortran_type = ocaml_to_fortran[str_ocaml_type]
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fancy_type[str_fancy_type] = Type(str_fancy_type,
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str_ocaml_type,
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str_fortran_type)
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# ~#~#~#~#~#~#~#~ #
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# F i n a l i z e #
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# ~#~#~#~#~#~#~#~ #
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pickle.dump(dict(fancy_type), open(fancy_type_pickle, "wb"))
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return dict(fancy_type)
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type_dict = get_type_dict()
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def get_dict_config_file(config_file_path, module_lower):
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"""
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Input:
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config_file_path is the config file path
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(for example FULL_PATH/EZFIO.cfg)
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module_lower is the MODULE name lowered
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(Ex fullci)
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Return a dict d[provider_name] = {type,
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doc,
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ezfio_name,
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ezfio_dir,
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size,
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interface,
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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 for the moment.
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- interface : The provider is a imput or a output
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- default : The default value /!\ stored in a Type named type!
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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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# ~#~#~#~ #
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d = defaultdict(dict)
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l_info_required = ["doc", "interface"]
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l_info_optional = ["ezfio_name", "size"]
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# ~#~#~#~#~#~#~#~#~#~#~ #
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# L o a d _ C o n f i g #
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# ~#~#~#~#~#~#~#~#~#~#~ #
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config_file = ConfigParser.ConfigParser()
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config_file.readfp(open(config_file_path))
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# ~#~#~#~#~#~#~#~#~ #
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# F i l l _ d i c t #
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# ~#~#~#~#~#~#~#~#~ #
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def error(o, p, c):
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"o option ; p provider_name ;c config_file_path"
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print "You need a {0} for {1} in {2}".format(o, p, c)
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for section in config_file.sections():
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# pvd = provider
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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}
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# Set the ezfio_dir
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d[pvd]["ezfio_dir"] = module_lower
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# Check if type if avalaible
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type_ = config_file.get(section, "type")
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if type_ not in type_dict:
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print "{0} not avalaible. Choose in:".format(type_)
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print ", ".join([i for i in type_dict])
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sys.exit(1)
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else:
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d[pvd]["type"] = type_dict[type_]
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# Fill the dict with REQUIRED information
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for option in l_info_required:
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try:
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d[pvd][option] = config_file.get(section, option)
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except ConfigParser.NoOptionError:
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error(option, pvd, config_file_path)
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sys.exit(1)
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# Fill the dict with OPTIONAL information
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for option in l_info_optional:
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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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if d[pvd]["interface"] == "output":
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try:
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default_raw = config_file.get(section, "default")
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except ConfigParser.NoOptionError:
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error("default", pvd, config_file_path)
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sys.exit(1)
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try:
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d[pvd]["default"] = is_bool(default_raw)
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except TypeError:
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d[pvd]["default"] = Type(None, default_raw, default_raw)
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return dict(d)
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def create_ezfio_provider(dict_ezfio_cfg):
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"""
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From dict d[provider_name] = {type,
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doc,
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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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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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from ezfio_generate_provider import EZFIO_Provider
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dict_code_provider = dict()
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ez_p = EZFIO_Provider()
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for provider_name, dict_info in dict_ezfio_cfg.iteritems():
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if "default" in dict_info:
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ez_p.set_type(dict_info['type'].fortran)
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ez_p.set_name(provider_name)
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ez_p.set_doc(dict_info['doc'])
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ez_p.set_ezfio_dir(dict_info['ezfio_dir'])
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ez_p.set_ezfio_name(dict_info['ezfio_name'])
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ez_p.set_output("output_%s" % dict_info['ezfio_dir'])
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dict_code_provider[provider_name] = str(ez_p)
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return dict_code_provider
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def save_ezfio_provider(path_head, dict_code_provider):
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"""
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Write in path_head/"ezfio_interface.irp.f" the value of dict_code_provider
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"""
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path = "{0}/ezfio_interface.irp.f".format(path_head)
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try:
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f = open(path, "r")
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except IOError:
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old_output = ""
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else:
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old_output = f.read()
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f.close()
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l_output = ["! DO NOT MODIFY BY HAND",
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"! Created by $QPACKAGE_ROOT/scripts/ezfio_interface.py",
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"! from file {0}/EZFIO.cfg".format(path_head),
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"\n"]
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l_output += [code for code in dict_code_provider.values()]
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output = "\n".join(l_output)
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if output != old_output:
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with open(path, "w") as f:
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f.write(output)
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def create_ezfio_config(dict_ezfio_cfg):
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"""
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From dict_ezfio_cfg[provider_name] = {type, default, ezfio_name,ezfio_dir,doc}
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Return the string ezfio_interface_config
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"""
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def size_format_to_ezfio(size_raw):
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"""
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If size_raw == "=" is a formula -> do nothing; return
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If the value are between parenthses -> do nothing; return
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Else put it in parenthsesis
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"""
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size_raw = str(size_raw)
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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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return size_convert
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def create_format_string(size):
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"""
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Take a size number and
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return the string format for being right align with this offset
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"""
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return "{{0:<{0}}}".format(size).format
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# ~#~#~#~#~#~#~#~#~#~#~# #
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# F o r m a t _ i n f o #
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# ~#~#~#~#~#~#~#~#~#~#~# #
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lenmax_name = max([len(i) for i in dict_ezfio_cfg])
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lenmax_type = max([len(i["type"].fortran)
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for i in dict_ezfio_cfg.values()])
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str_name_format = create_format_string(lenmax_name + 2)
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str_type_format = create_format_string(lenmax_type + 2)
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
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# C r e a t e _ t h e _ s t r i n g #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
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# Checking is many ezfio_dir provided
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l_ezfio_dir = [d['ezfio_dir'] for d in dict_ezfio_cfg.values()]
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if not l_ezfio_dir.count(l_ezfio_dir[0]) == len(l_ezfio_dir):
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print >> sys.stderr, "You have many ezfio_dir. Not supported yet"
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raise TypeError
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else:
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result = [l_ezfio_dir[0]]
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for provider_name, provider_info in sorted(dict_ezfio_cfg.iteritems()):
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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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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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# It is the last so we don't need to right align it
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str_size = size_format_to_ezfio(size_raw) if size_raw else ""
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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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# Return the string
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s = " {0} {1} {2}".format(str_name, str_fortran_type, str_size)
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# Append
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result.append(s)
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return "\n".join(result)
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def save_ezfio_config(module_lower, str_ezfio_config):
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"""
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Write the str_ezfio_config in
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$QPACKAGE_ROOT/EZFIO/{0}.ezfio_interface_config".format(module_lower)
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"""
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root_ezfio = "{0}/EZFIO".format(os.environ['QPACKAGE_ROOT'])
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path = "{0}/config/{1}.ezfio_interface_config".format(root_ezfio,
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module_lower)
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try:
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f = open(path, "r")
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except IOError:
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old_output = ""
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else:
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old_output = f.read()
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f.close()
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if str_ezfio_config != old_output:
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with open(path, "w") as f:
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f.write(str_ezfio_config)
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def create_ocaml_input(dict_ezfio_cfg):
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l_provider = [k for k, v in dict_ezfio_cfg.iteritems() if 'default' in v]
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l_type = [v["type"] for k, v in dict_ezfio_cfg.iteritems() if 'default' in v]
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l_doc = [v["doc"] for k, v in dict_ezfio_cfg.iteritems() if 'default' in v]
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# ~#~#~#~#~#~#~#~# #
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# C r e a t i o n #
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# ~#~#~#~#~#~#~#~# #
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from ezfio_generate_ocaml import EZFIO_ocaml
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template = ['(* =~=~ *)',
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'(* Init *)',
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'(* =~=~ *)',
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""]
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template += ["open Qptypes;;",
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"open Qputils;;",
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"open Core.Std;;",
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"",
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"module Full_ci : sig"]
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template += [EZFIO_ocaml.create_type(l_provider, l_type)]
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template += [" val read : unit -> t option",
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" val write : t-> unit",
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" val to_string : t -> string",
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" val to_rst : t -> Rst_string.t",
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" val of_rst : Rst_string.t -> t option",
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"end = struct"]
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template += [EZFIO_ocaml.create_type(l_provider, l_type)]
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template += ['',
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' let get_default = Qpackage.get_ezfio_default "full_ci";;',
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'']
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template += ['(* =~=~=~=~=~=~==~=~=~=~=~=~ *)',
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'(* Generate Special Function *)',
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'(* =~=~=~==~=~~=~=~=~=~=~=~=~ *)',
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""]
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for provider_name, d_val in sorted(dict_ezfio_cfg.iteritems()):
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if 'default' not in d_val:
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continue
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ezfio_dir = d_val["ezfio_dir"]
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ezfio_name = d_val["ezfio_name"]
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d = {"ezfio_dir": ezfio_dir,
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"ezfio_name": ezfio_name,
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"type": d_val["type"]}
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e = EZFIO_ocaml(**d)
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template += [e.create_read(),
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e.create_write(),
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""]
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template += ['(* =~=~=~=~=~=~=~=~=~=~=~=~ *)',
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'(* Generate Global Function *)',
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'(* =~=~=~=~=~=~=~=~=~=~=~=~ *)',
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""]
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template += [EZFIO_ocaml.create_read_global(l_provider),
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EZFIO_ocaml.create_write_global(l_provider),
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EZFIO_ocaml.create_to_string(l_provider, l_type),
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EZFIO_ocaml.create_to_rst(l_provider, l_type, l_doc)]
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template += [" include Generic_input_of_rst;;",
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" let of_rst = of_rst t_of_sexp;;",
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"",
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"end"]
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return "\n".join(template)
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def save_ocaml_input(module_lower, str_ocaml_input):
|
|
"""
|
|
Write the str_ocaml_input in
|
|
$QPACKAGE_ROOT/ocaml/Input_{0}.ml".format(module_lower)
|
|
"""
|
|
|
|
path = "{0}/ocaml/Input_{1}.ml".format(os.environ['QPACKAGE_ROOT'],
|
|
module_lower)
|
|
|
|
try:
|
|
f = open(path, "r")
|
|
except IOError:
|
|
old_output = ""
|
|
else:
|
|
old_output = f.read()
|
|
f.close()
|
|
|
|
if str_ocaml_input != old_output:
|
|
with open(path, "w") as f:
|
|
f.write(str_ocaml_input)
|
|
|
|
def main():
|
|
"""
|
|
Two condition:
|
|
-Take the EZFIO.cfg path in arg
|
|
or
|
|
-Look if EZFIO.cfg is present in the pwd
|
|
|
|
Return : - ezfio_interface.irp.f
|
|
- folder_ezfio_inteface_config
|
|
"""
|
|
|
|
# ~#~#~#~# #
|
|
# I n i t #
|
|
# ~#~#~#~# #
|
|
|
|
try:
|
|
config_file_path = sys.argv[1]
|
|
except:
|
|
config_file_path = "EZFIO.cfg"
|
|
if "EZFIO.cfg" not in os.listdir(os.getcwd()):
|
|
sys.exit(0)
|
|
|
|
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 #
|
|
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
|
|
|
|
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)
|
|
|
|
# ~#~#~#~#~#~#
|
|
# O c a m l #
|
|
# ~#~#~#~#~#~#
|
|
|
|
str_ocaml_input = create_ocaml_input(dict_ezfio_cfg)
|
|
save_ocaml_input(module_lower, str_ocaml_input)
|
|
|
|
# ~#~#~#~#~#~#~#~#
|
|
# I R P . f 9 0 #
|
|
# ~#~#~#~#~#~#~#~#
|
|
|
|
l_str_code = create_ezfio_provider(dict_ezfio_cfg)
|
|
save_ezfio_provider(path_dirname, l_str_code)
|
|
|
|
# ~#~#~#~#~#~#~#~#~#~#~#~# #
|
|
# e z f i o _ c o n f i g #
|
|
# ~#~#~#~#~#~#~#~#~#~#~#~# #
|
|
|
|
str_ezfio_config = create_ezfio_config(dict_ezfio_cfg)
|
|
save_ezfio_config(module_lower, str_ezfio_config)
|
|
|
|
|
|
if __name__ == "__main__":
|
|
main()
|