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quantum_package/scripts/ezfio_interface.py

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#!/usr/bin/env python
# -*- coding: utf-8 -*-
"""
Take a path in argv
Check if EZFIO.cfg exists.
EZFIO.cfg are in MODULE directories.
create : ezfio_interface.irp.f
folder_ezfio_inteface_config
Format specification :
[provider_name] : the name of the provider in irp.f90
- doc : Is the doc
- Type : Is a fancy_type support by the ocaml
- ezfio_name : Will be the name of the file for the ezfio
(optional by default is the name of the provider)
- interface : The provider is a imput or a output
- default : The default value if interface == output:
- size : Is the string read in ezfio.cgf who containt the size information
(like 1 or =sum(ao_num) or (ao_num,3) )
Example EZFIO.cfg:
```
[thresh_SCF]
doc: Threshold on the convergence of the Hartree Fock energy
type: Threshold
default: 1.e-10
interface: output
default: 10000
size : ao_num, 3
[do_pt2_end]
type: logical
doc: If true, compute the PT2 at the end of the selection
default: true
interface: input
size : 1
```
"""
import sys
import os
import os.path
import ConfigParser
from collections import defaultdict
from collections import namedtuple
Type = namedtuple('Type', 'ocaml fortran')
def is_bool(str_):
if str_.lower() in ['true', '.true.']:
return Type("true", ".True.")
elif str_.lower() in ['false', '.False.']:
return Type("false", ".False")
else:
raise TypeError
def get_type_dict():
"""
This function makes the correspondance between the type of value read in
ezfio.cfg into the f90 and Ocam Type
return fancy_type[fancy_type] = namedtuple('Type', 'ocaml fortran')
For example fancy_type['Ndet'].fortran = interger
.ocaml = int
"""
# ~#~#~#~ #
# I n i t #
# ~#~#~#~ #
fancy_type = defaultdict(dict)
# ~#~#~#~#~#~#~#~ #
# R a w _ t y p e #
# ~#~#~#~#~#~#~#~ #
fancy_type['integer'] = Type("int", "integer")
fancy_type['int'] = Type("int", "integer")
fancy_type['float'] = Type("float", "double precision")
fancy_type['double precision'] = Type("float", "double precision")
fancy_type['logical'] = Type("bool", "logical")
fancy_type['bool'] = Type("bool", "logical")
fancy_type['character*32'] = Type("string", "character*32")
fancy_type['character*60'] = Type("string", "character*60")
fancy_type['character*256'] = Type("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
src = os.environ['QPACKAGE_ROOT'] + "/ocaml/qptypes_generator.ml"
with open(src, "r") as f:
l = [i for i in f.read().splitlines() if i.strip().startswith("*")]
# Read the fancy_type, the ocaml. and convert the ocam to the fortran
for i in l:
str_fancy_type = i.split()[1].strip()
str_ocaml_type = i.split()[3]
str_fortran_type = ocaml_to_fortran[str_ocaml_type]
fancy_type[str_fancy_type] = Type(str_ocaml_type, str_fortran_type)
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}
- Type : Is a fancy_type named typle 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
- default : The default value 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_)
print ", ".join([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]
# If interface is output we need a default value information
if d[pvd]["interface"] == "output":
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)
except:
d[pvd]["default"] = Type(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_with_default 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'])
# default = "{0} = {1}".format(provider_name,
# dict_info['default'].fortran)
# ez_p.set_default(default)
ez_p.set_default("stop 1")
ez_p.set_output("output_%s" % dict_info['ezfio_dir'])
dict_code_provider[provider_name] = str(ez_p)
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)
# print "Path = {0}".format(path)
try:
f = open(path, "r")
except IOError:
old_output = ""
else:
old_output = f.read()
f.close()
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)
def create_ezfio_config(dict_ezfio_cfg, opt, module_lower):
"""
From dict_ezfio_cfg[provider_name] = {type, default, ezfio_name,ezfio_dir,doc}
Return the string ezfio_interface_config
"""
def size_format_to_ezfio(size_raw):
"""If = is a formula so do nothing
If the value are between parenthsesis donothing
Else put the parenthsesis
"""
size_raw = str(size_raw)
if any([size_raw.startswith('='),
size_raw.startswith("(") and size_raw.endswith(")")]):
size_convert = size_raw
else:
size_convert = "({0})".format(size_raw)
return size_convert
def create_format_string(size):
"""
Take a size and return the string format for bewing right align
Example size = 10
Return '{:<10}'.format
"""
return "{{:<{0}}}".format(size).format
# ~#~#~#~#~#~#~#~#~#~#~# #
# F o r m a t _ i n f o #
# ~#~#~#~#~#~#~#~#~#~#~# #
lenmax_name = max([len(i) for i in dict_ezfio_cfg])
lenmax_type = max([len(i["type"].fortran)
for i in dict_ezfio_cfg.values()])
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 #
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
result = [module_lower]
for provider_name, provider_info in sorted(dict_ezfio_cfg.iteritems()):
# Get the value from dict
name_raw = provider_name.lower()
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
# 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 ""
# 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
s = " {0} {1} {2}".format(str_name, str_fortran_type, str_size)
# Append
result.append(s)
return "\n".join(result)
def save_ezfio_config(module_lower, str_ezfio_config):
"""
Write the str_ezfio_config in
$QPACKAGE_ROOT/EZFIO/{0}.ezfio_interface_config".format(module_lower)
"""
ezfio_dir = "{0}/EZFIO".format(os.environ['QPACKAGE_ROOT'])
path = "{0}/config/{1}.ezfio_interface_config".format(ezfio_dir,
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)
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
"""
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)
# print config_file_path
path_dirname = os.path.dirname(config_file_path)
module = [i for i in path_dirname.split("/") if i][-1]
module_lower = module.lower()
# print "Read {0}".format(config_file_path)
dict_info_provider = get_dict_config_file(config_file_path, module_lower)
# print "Generating the ezfio_interface.irp.f: \n"
d_config = create_ezfio_provider(dict_info_provider)
# print "Saving the ezfio_interface.irp.f"
save_ezfio_provider(path_dirname, d_config)
# print "Generating the ezfio_config"
config_ezfio = create_ezfio_config(
dict_info_provider,
"config",
module_lower)
# print "Saving ezfio_config"
save_ezfio_config(module_lower, config_ezfio)
if __name__ == "__main__":
main()
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