mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-13 09:34:02 +01:00
363 lines
11 KiB
Python
Executable File
363 lines
11 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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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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[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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```
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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', 'ocaml fortran')
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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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# 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("int", "integer")
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fancy_type['int'] = Type("int", "integer")
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fancy_type['float'] = Type("float", "double precision")
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fancy_type['double precision'] = Type("float", "double precision")
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fancy_type['logical'] = Type("bool", "logical")
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fancy_type['bool'] = Type("bool", "logical")
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fancy_type['character*32'] = Type("string", "character*32")
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fancy_type['character*60'] = Type("string", "character*60")
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fancy_type['character*256'] = Type("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 = os.environ['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_ocaml_type, str_fortran_type)
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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 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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"""
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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, "size": 1}
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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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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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d[pvd]["default"] = 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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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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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_with_default 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_default(dict_info['default'])
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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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print "Path = {0}".format(path)
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with open(path, "w") as f:
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f.write("!DO NOT MODIFY BY HAND \n")
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f.write("!Created by $QPACKAGE_ROOT/scripts/ezfio_interface.py \n")
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f.write("!from file {0}/EZFIO.cfg\n".format(path_head))
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f.write("\n")
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for provider_name, code in dict_code_provider.iteritems():
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f.write(code + "\n")
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def create_ezfio_config(dict_ezfio_cfg, opt, module_lower):
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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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"""If = is a formula do nothing
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Else but the parenthsesis because is the ezfio_ format
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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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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 and return the string format for bewing right align
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Example size = 10
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Return '{:<10}'.format
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"""
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return "{{:<{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) 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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result = [module_lower]
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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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size_raw = size_format_to_ezfio(provider_info["size"])
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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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# 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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ezfio_dir = "{0}/EZFIO".format(os.environ['QPACKAGE_ROOT'])
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path = "{0}/config/{1}.ezfio_interface_config".format(ezfio_dir,
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module_lower)
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print "Path = {0}".format(path)
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with open(path, "w") as f:
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f.write(str_ezfio_config)
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def main():
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"""
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Two condition:
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-Take the EZFIO.cfg path in arg
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or
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-Look if EZFIO.cfg is present in the pwd
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"""
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try:
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config_file_path = sys.argv[1]
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except:
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config_file_path = "EZFIO.cfg"
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if "EZFIO.cfg" not in os.listdir(os.getcwd()):
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sys.exit(0)
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config_file_path = os.path.expanduser(config_file_path)
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config_file_path = os.path.expandvars(config_file_path)
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config_file_path = os.path.abspath(config_file_path)
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print config_file_path
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path_dirname = os.path.dirname(config_file_path)
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module = [i for i in path_dirname.split("/") if i][-1]
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module_lower = module.lower()
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print "Read {0}".format(config_file_path)
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dict_info_provider = get_dict_config_file(config_file_path, module_lower)
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print "Generating the ezfio_interface.irp.f: \n"
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d_config = create_ezfio_provider(dict_info_provider)
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print "Saving the ezfio_interface.irp.f"
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save_ezfio_provider(path_dirname, d_config)
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print "Generating the ezfio_config"
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config_ezfio = create_ezfio_config(dict_info_provider, "config", module_lower)
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print "Saving ezfio_config"
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save_ezfio_config(module_lower, config_ezfio)
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if __name__ == "__main__":
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main()
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