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quantum_package/scripts/ezfio_interface/ei_handler.py

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#!/usr/bin/env python
# -*- coding: utf-8 -*-
"""
Welcom the ei_handler.
We will create all the ezfio related stuff from a EZFIO.cfg file.
Usage:
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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 ${pwd}
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--irpf90 Create the `ezfio_interface.irpf90`
which contains all the providers needed
(aka all with the `interface: input` parameter)
in `${pwd}`
--ezfio_config Create the `${module_lower}_ezfio_interface_config` in
`${QPACKAGE_ROOT}/EZFIO/config/`
This file is needed by *EZFIO* to create the `libezfio.so`
--ocaml Create the `Input_module.lower.ml` for the *qp_edit*
--ezfio_default Create the `${module_lower}_ezfio_interface_default` in
`${QPACKAGE_ROOT}/data/ezfio_defaults` needed by
the ocaml
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--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
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Type:{str} | Is a fancy_type supported by the ocaml
ezfio_name:{str} | Will be the name of the file for the ezfio
(optional by default is the name of the provider)
interface:{str} | The provider is a imput or a output
default:{str} | The default value if interface == input:
size:{str} | the size information
(like 1 or =sum(ao_num) or (ao_num,3) )
Example of EZFIO.cfg:
```
[thresh_SCF]
doc: Threshold on the convergence of the Hartree Fock energy
type: Threshold
default: 1.e-10
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interface: input
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size: 1
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[energy]
type: double precision
doc: Calculated HF energy
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interface: output
```
"""
from docopt import docopt
import sys
import os
import os.path
import ConfigParser
from collections import defaultdict
from collections import namedtuple
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Type = namedtuple('Type', 'fancy ocaml fortran')
def is_bool(str_):
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"""
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Take a string, if is a bool return the conversion into
fortran and ocaml.
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"""
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if "true" in str_.strip().lower():
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return Type(None, "true", ".True.")
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elif "false" in str_.strip().lower():
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return Type(None, "false", ".False")
else:
raise TypeError
def get_type_dict():
"""
This function makes the correspondance between the type of value read in
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ezfio.cfg into the f90 and Ocaml Type
return fancy_type[fancy_type] = namedtuple('Type', 'ocaml fortran')
For example fancy_type['Ndet'].fortran = interger
.ocaml = int
"""
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# ~#~#~#~#~ #
# P i c l e #
# ~#~#~#~#~ #
import cPickle as pickle
from os import listdir
qpackage_root = os.environ['QPACKAGE_ROOT']
fancy_type_pickle = qpackage_root + "/scripts/ezfio_interface/fancy_type.p"
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if fancy_type_pickle in listdir(os.getcwd()):
fancy_type = pickle.load(open(fancy_type_pickle, "rb"))
return fancy_type
# ~#~#~#~ #
# I n i t #
# ~#~#~#~ #
fancy_type = defaultdict(dict)
# ~#~#~#~#~#~#~#~ #
# R a w _ t y p e #
# ~#~#~#~#~#~#~#~ #
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fancy_type['integer'] = Type(None, "int", "integer")
fancy_type['int'] = Type(None, "int", "integer")
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fancy_type['float'] = Type(None, "float", "double precision")
fancy_type['double precision'] = Type(None, "float", "double precision")
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fancy_type['logical'] = Type(None, "bool", "logical")
fancy_type['bool'] = Type(None, "bool", "logical")
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fancy_type['character*(32)'] = Type(None, "string", "character*(32)")
fancy_type['character*(60)'] = Type(None, "string", "character*(60)")
fancy_type['character*(256)'] = Type(None, "string", "character*(256)")
# ~#~#~#~#~#~#~#~ #
# q p _ t y p e s #
# ~#~#~#~#~#~#~#~ #
# Dict to change ocaml LowLevel type into FortranLowLevel type
ocaml_to_fortran = {"int": "integer",
"float": "double precision",
"logical": "logical",
"string": "character*32"}
# Read and parse qptype generate
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src = qpackage_root + "/ocaml/qptypes_generator.ml"
with open(src, "r") as f:
r = f.read()
# Generate
l_gen = [i for i in r.splitlines() if i.strip().startswith("*")]
# Untouch
b = r.find('let untouched = "')
e = r.find(';;', b)
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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 #
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
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# Read the fancy_type, the ocaml. and convert the ocaml to the fortran
for i in l_gen + l_un:
str_fancy_type = i.split()[1].strip()
str_ocaml_type = i.split()[3]
if str_ocaml_type != 'sig':
str_fortran_type = ocaml_to_fortran[str_ocaml_type]
else:
str_fortran_type = 'character*(32)'
str_ocaml_type = 'string'
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fancy_type[str_fancy_type] = Type(str_fancy_type,
str_ocaml_type,
str_fortran_type)
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# ~#~#~#~#~#~#~#~ #
# F i n a l i z e #
# ~#~#~#~#~#~#~#~ #
pickle.dump(dict(fancy_type), open(fancy_type_pickle, "wb"))
return dict(fancy_type)
type_dict = get_type_dict()
def get_dict_config_file(config_file_path, module_lower):
"""
Input:
config_file_path is the config file path
(for example FULL_PATH/EZFIO.cfg)
module_lower is the MODULE name lowered
(Ex fullci)
Return a dict d[provider_name] = {type,
doc,
ezfio_name,
ezfio_dir,
size,
interface,
default}
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- Type : Is a Type named tuple who containt
fortran and ocaml type
- doc : Is the doc
- ezfio_name : Will be the name of the file
- ezfio_dir : Will be the folder who containt the ezfio_name
* /ezfio_dir/ezfio_name
* equal to MODULE_lower name for the moment.
- interface : The provider is a imput or a output
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- default : The default value /!\ stored in a Type named type!
if interface == output
- size : Is the string read in ezfio.cgf who containt the size information
(like 1 or =sum(ao_num))
"""
# ~#~#~#~ #
# I n i t #
# ~#~#~#~ #
d = defaultdict(dict)
l_info_required = ["doc", "interface"]
l_info_optional = ["ezfio_name", "size"]
# ~#~#~#~#~#~#~#~#~#~#~ #
# L o a d _ C o n f i g #
# ~#~#~#~#~#~#~#~#~#~#~ #
config_file = ConfigParser.ConfigParser()
config_file.readfp(open(config_file_path))
# ~#~#~#~#~#~#~#~#~ #
# F i l l _ d i c t #
# ~#~#~#~#~#~#~#~#~ #
def error(o, p, c):
"o option ; p provider_name ;c config_file_path"
print "You need a {0} for {1} in {2}".format(o, p, c)
for section in config_file.sections():
# pvd = provider
pvd = section.lower()
# Create the dictionary who containt the value per default
d_default = {"ezfio_name": pvd}
# Set the ezfio_dir
d[pvd]["ezfio_dir"] = module_lower
# Check if type if avalaible
type_ = config_file.get(section, "type")
if type_ not in type_dict:
print "{0} not avalaible. Choose in:".format(type_)
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print ", ".join(sorted([i for i in type_dict]))
sys.exit(1)
else:
d[pvd]["type"] = type_dict[type_]
# Fill the dict with REQUIRED information
for option in l_info_required:
try:
d[pvd][option] = config_file.get(section, option)
except ConfigParser.NoOptionError:
error(option, pvd, config_file_path)
sys.exit(1)
# Fill the dict with OPTIONAL information
for option in l_info_optional:
try:
d[pvd][option] = config_file.get(section, option).lower()
except ConfigParser.NoOptionError:
if option in d_default:
d[pvd][option] = d_default[option]
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# If interface is input we need a default value information
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if d[pvd]["interface"] == "input":
try:
default_raw = config_file.get(section, "default")
except ConfigParser.NoOptionError:
error("default", pvd, config_file_path)
sys.exit(1)
try:
d[pvd]["default"] = is_bool(default_raw)
print is_bool(default_raw)
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except TypeError:
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d[pvd]["default"] = Type(None, default_raw, default_raw)
return dict(d)
def create_ezfio_provider(dict_ezfio_cfg):
"""
From dict d[provider_name] = {type,
doc,
ezfio_name,
ezfio_dir,
interface,
default
size}
create the a list who containt all the code for the provider
return [code, ...]
"""
from ezfio_generate_provider import EZFIO_Provider
dict_code_provider = dict()
ez_p = EZFIO_Provider()
for provider_name, dict_info in dict_ezfio_cfg.iteritems():
if "default" in dict_info:
ez_p.set_type(dict_info['type'].fortran)
ez_p.set_name(provider_name)
ez_p.set_doc(dict_info['doc'])
ez_p.set_ezfio_dir(dict_info['ezfio_dir'])
ez_p.set_ezfio_name(dict_info['ezfio_name'])
ez_p.set_output("output_%s" % dict_info['ezfio_dir'])
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dict_code_provider[provider_name] = str(ez_p) + "\n"
return dict_code_provider
def save_ezfio_provider(path_head, dict_code_provider):
"""
Write in path_head/"ezfio_interface.irp.f" the value of dict_code_provider
"""
path = "{0}/ezfio_interface.irp.f".format(path_head)
try:
f = open(path, "r")
except IOError:
old_output = ""
else:
old_output = f.read()
f.close()
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l_output = ["! DO NOT MODIFY BY HAND",
"! Created by $QPACKAGE_ROOT/scripts/ezfio_interface.py",
"! from file {0}/EZFIO.cfg".format(path_head),
"\n"]
l_output += [code for code in dict_code_provider.values()]
output = "\n".join(l_output)
if output != old_output:
with open(path, "w+") as f:
f.write(output)
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def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"):
"""
From dict_ezfio_cfg[provider_name] = {type, default, ezfio_name,ezfio_dir,doc}
Return the string ezfio_interface_config
"""
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def size_format_to_ezfio(size_raw):
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"""
If size_raw == "=" is a formula -> do nothing; return
If the value are between parenthses -> do nothing; return
Else put it in parenthsesis
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"""
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size_raw = str(size_raw)
if any([size_raw.startswith('='),
size_raw.startswith("(") and size_raw.endswith(")")]):
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size_convert = size_raw
else:
size_convert = "({0})".format(size_raw)
return size_convert
def create_format_string(size):
"""
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Take a size number and
return the string format for being right align with this offset
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"""
return "{{0:<{0}}}".format(size).format
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# ~#~#~#~#~#~#~#~#~#~#~# #
# F o r m a t _ i n f o #
# ~#~#~#~#~#~#~#~#~#~#~# #
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)
str_type_format = create_format_string(lenmax_type + 2)
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
# C r e a t e _ t h e _ s t r i n g #
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
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# Checking is many ezfio_dir provided
l_ezfio_dir = [d['ezfio_dir'] for d in dict_ezfio_cfg.values()]
if not l_ezfio_dir.count(l_ezfio_dir[0]) == len(l_ezfio_dir):
print >> sys.stderr, "You have many ezfio_dir. Not supported yet"
raise TypeError
else:
result = [l_ezfio_dir[0]]
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_info["ezfio_name"].lower()
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fortran_type_raw = provider_info["type"].fortran
if "size" in provider_info and not provider_info["size"] == "1":
size_raw = provider_info["size"]
else:
size_raw = None
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# It is the last so we don't need to right align it
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)
str_name = str_name_format(name_raw)
str_fortran_type = str_type_format(fortran_type_raw)
# Return the string
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if config_or_default == "config":
s = " {0} {1} {2}".format(str_name, str_fortran_type, str_size)
elif config_or_default == "default":
try:
str_value = provider_info["default"].ocaml
except KeyError:
continue
else:
s = " {0} {1}".format(str_name, str_value)
else:
raise KeyError
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# Append
result.append(s)
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return "\n".join(result)
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def create_ezfio_config(dict_ezfio_cfg):
return create_ezfio_stuff(dict_ezfio_cfg,
config_or_default="config")
def save_ezfio_config(module_lower, str_ezfio_config):
"""
Write the str_ezfio_config in
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"$QPACKAGE_ROOT/EZFIO/{0}.ezfio_interface_config".format(module_lower)
"""
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root_ezfio = "{0}/EZFIO".format(os.environ['QPACKAGE_ROOT'])
path = "{0}/config/{1}.ezfio_interface_config".format(root_ezfio,
module_lower)
try:
f = open(path, "r")
except IOError:
old_output = ""
else:
old_output = f.read()
f.close()
if str_ezfio_config != old_output:
with open(path, "w+") as f:
f.write(str_ezfio_config)
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def create_ezfio_default(dict_ezfio_cfg):
return create_ezfio_stuff(dict_ezfio_cfg,
config_or_default="default")
def save_ezfio_default(module_lower, str_ezfio_default):
"""
Write the str_ezfio_config in
"$QPACKAGE_ROOT/data/ezfio_defaults/{0}.ezfio_interface_default".format(module_lower)
"""
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root_ezfio_default = "{0}/data/ezfio_defaults/".format(
os.environ['QPACKAGE_ROOT'])
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path = "{0}/{1}.ezfio_interface_default".format(root_ezfio_default,
module_lower)
try:
f = open(path, "r")
except IOError:
old_output = ""
else:
old_output = f.read()
f.close()
if str_ezfio_default != old_output:
with open(path, "w+") as f:
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f.write(str_ezfio_default)
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def create_ocaml_input(dict_ezfio_cfg, module_lower):
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# ~#~#~#~# #
# I n i t #
# ~#~#~#~# #
from ezfio_generate_ocaml import EZFIO_ocaml
l_ezfio_name = []
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l_type = []
l_doc = []
for k, v in dict_ezfio_cfg.iteritems():
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if v['interface'] == "input":
l_ezfio_name.append(v['ezfio_name'])
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l_type.append(v["type"])
l_doc.append(v["doc"])
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if not l_ezfio_name:
raise ValueError
e_glob = EZFIO_ocaml(l_ezfio_name=l_ezfio_name,
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l_type=l_type,
l_doc=l_doc)
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# ~#~#~#~#~#~#~#~# #
# C r e a t i o n #
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# ~#~#~#~#~#~#~#~# #
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template = ['(* =~=~ *)',
'(* Init *)',
'(* =~=~ *)',
""]
template += ["open Qptypes;;",
"open Qputils;;",
"open Core.Std;;",
"",
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"module {0} : sig".format(module_lower.capitalize())]
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template += [e_glob.create_type()]
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template += [" val read : unit -> t option",
" val write : t-> unit",
" val to_string : t -> string",
" val to_rst : t -> Rst_string.t",
" val of_rst : Rst_string.t -> t option",
"end = struct"]
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template += [e_glob.create_type()]
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template += ['',
' let get_default = Qpackage.get_ezfio_default "{0}";;'.format(module_lower),
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'']
template += ['(* =~=~=~=~=~=~==~=~=~=~=~=~ *)',
'(* Generate Special Function *)',
'(* =~=~=~==~=~~=~=~=~=~=~=~=~ *)',
""]
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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:
continue
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ezfio_dir = d_val["ezfio_dir"]
ezfio_name = d_val["ezfio_name"]
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e = EZFIO_ocaml(ezfio_dir=ezfio_dir,
ezfio_name=ezfio_name,
type=d_val["type"])
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template += [e.create_read(),
e.create_write(),
""]
template += ['(* =~=~=~=~=~=~=~=~=~=~=~=~ *)',
'(* Generate Global Function *)',
'(* =~=~=~=~=~=~=~=~=~=~=~=~ *)',
""]
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template += [e_glob.create_read_global(),
e_glob.create_write_global(),
e_glob.create_to_string(),
e_glob.create_to_rst()]
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template += [" include Generic_input_of_rst;;",
" let of_rst = of_rst t_of_sexp;;",
"",
"end"]
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:
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f.write(str_ocaml_input)
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def get_l_module_lower():
"""
Get all module who have EZFIO.cfg with input data
(NB `search` in all the ligne and `match` only in one)
"""
# ~#~#~#~ #
# I n i t #
# ~#~#~#~ #
mypath = "{0}/src".format(os.environ['QPACKAGE_ROOT'])
# ~#~#~#~#~#~#~#~ #
# L _ f o l d e r #
# ~#~#~#~#~#~#~#~ #
from os import listdir
from os.path import isdir, join, exists
l_folder = [f for f in listdir(mypath) if isdir(join(mypath, f))]
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
# L _ m o d u l e _ l o w e r #
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
l_module_lower = []
import re
p = re.compile(ur'interface:\s+input')
for f in l_folder:
path = "{0}/{1}/EZFIO.cfg".format(mypath, f)
if exists(path):
with open(path, 'r') as file_:
if p.search(file_.read()):
l_module_lower.append(f.lower())
# ~#~#~#~#~#~ #
# R e t u r n #
# ~#~#~#~#~#~ #
return l_module_lower
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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 #
# ~#~#~#~# #
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l_module_lower = get_l_module_lower()
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# ~#~#~#~#~#~#~#~# #
# 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__)
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# ___
# | ._ o _|_
# _|_ | | | |_
#
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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"]
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# 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)
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
# G e t _ m o d u l e _ d i r #
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
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path_dirname = os.path.dirname(config_file_path)
module = [i for i in path_dirname.split("/") if i][-1]
module_lower = module.lower()
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# Because we only authorise this right now!
ezfio_dir = module_lower
dict_ezfio_cfg = get_dict_config_file(config_file_path, ezfio_dir)
# _
# / _ _| _ _ _ ._ _ ._ _. _|_ o _ ._
# \_ (_) (_| (/_ (_| (/_ | | (/_ | (_| |_ | (_) | |
# _|
# ~#~#~#~#~#~#~#~#~#~ #
# W h a t _ t o _ d o #
# ~#~#~#~#~#~#~#~#~#~ #
if any([arguments[i] for i in ["--irpf90",
"--ezfio_config",
"--ocaml",
"--ezfio_default",
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"--global"]]):
# User changer somme argument, do what he want
do_all = False
else:
# Do all the stuff
do_all = True
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# ~#~#~#~#~#~#~ #
# I R P . f 9 0 #
# ~#~#~#~#~#~#~ #
if do_all or arguments["--irpf90"]:
l_str_code = create_ezfio_provider(dict_ezfio_cfg)
save_ezfio_provider(path_dirname, l_str_code)
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# ~#~#~#~#~#~#~#~#~#~#~#~ #
# e z f i o _ c o n f i g #
# ~#~#~#~#~#~#~#~#~#~#~#~ #
if do_all or arguments["--ezfio_config"]:
str_ezfio_config = create_ezfio_config(dict_ezfio_cfg)
save_ezfio_config(module_lower, str_ezfio_config)
# ~#~#~#~#~#~#
# O c a m l #
# ~#~#~#~#~#~#
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if do_all or arguments["--ocaml"]:
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try:
str_ocaml_input = create_ocaml_input(dict_ezfio_cfg, module_lower)
except ValueError:
pass
else:
save_ocaml_input(module_lower, str_ocaml_input)
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# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
# 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 #
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
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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)