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53f473cfae
quantum_package/scripts/ezfio_interface/ei_handler.py
Thomas Applencourt 53f473cfae Add EZFIO.cfg to Hartree_fock
2015-03-30 11:17:09 +02:00

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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
Ezfio_dir : is equal to MODULE.lower!
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 == input:
- 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: input
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: output
size : 1
```
"""
import sys
import os
import os.path
import ConfigParser
from collections import defaultdict
from collections import namedtuple
Type = namedtuple('Type', 'fancy ocaml fortran')
def is_bool(str_):
"""
Take a string, if is a bool return the convert into
fortran and ocaml one.
"""
if str_.lower() in ['true', '.true.']:
return Type(None, "True", ".True.")
elif str_.lower() in ['false', '.False.']:
return Type(None, "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
"""
# ~#~#~#~#~ #
# 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"
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 #
# ~#~#~#~#~#~#~#~ #
fancy_type['integer'] = Type(None, "int", "integer")
fancy_type['int'] = Type(None, "int", "integer")
fancy_type['float'] = Type(None, "float", "double precision")
fancy_type['double precision'] = Type(None, "float", "double precision")
fancy_type['logical'] = Type(None, "bool", "logical")
fancy_type['bool'] = Type(None, "bool", "logical")
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
src = 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_fancy_type,
str_ocaml_type,
str_fortran_type)
# ~#~#~#~#~#~#~#~ #
# 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}
- 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
- 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_)
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 input we need a default value information
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)
except TypeError:
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'])
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)
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_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
"""
def size_format_to_ezfio(size_raw):
"""
If size_raw == "=" is a formula -> do nothing; return
If the value are between parenthses -> do nothing; return
Else put it in 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 number and
return the string format for being right align with this offset
"""
return "{{0:<{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 #
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
# 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()):
# 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
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
# Append
result.append(s)
return "\n".join(result)
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
"$QPACKAGE_ROOT/EZFIO/{0}.ezfio_interface_config".format(module_lower)
"""
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)
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)
"""
root_ezfio_default = "{0}/data/ezfio_defaults/".format(
os.environ['QPACKAGE_ROOT'])
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:
f.write(str_ezfio_default)
def create_ocaml_input(dict_ezfio_cfg,module_lower):
# ~#~#~#~# #
# I n i t #
# ~#~#~#~# #
from ezfio_generate_ocaml import EZFIO_ocaml
l_provider = []
l_type = []
l_doc = []
for k, v in dict_ezfio_cfg.iteritems():
if v['interface'] == "input":
l_provider.append(k)
l_type.append(v["type"])
l_doc.append(v["doc"])
e_glob = EZFIO_ocaml(l_provider=l_provider,
l_type=l_type,
l_doc=l_doc)
# ~#~#~#~#~#~#~#~# #
# C r e a t i o n #
# ~#~#~#~#~#~#~#~# #
template = ['(* =~=~ *)',
'(* Init *)',
'(* =~=~ *)',
""]
template += ["open Qptypes;;",
"open Qputils;;",
"open Core.Std;;",
"",
"module {0} : sig".format(module_lower.capitalize())]
template += [e_glob.create_type()]
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"]
template += [e_glob.create_type()]
template += ['',
' let get_default = Qpackage.get_ezfio_default "full_ci";;',
'']
template += ['(* =~=~=~=~=~=~==~=~=~=~=~=~ *)',
'(* Generate Special Function *)',
'(* =~=~=~==~=~~=~=~=~=~=~=~=~ *)',
""]
for provider_name, d_val in sorted(dict_ezfio_cfg.iteritems()):
if 'default' not in d_val:
continue
ezfio_dir = d_val["ezfio_dir"]
ezfio_name = d_val["ezfio_name"]
e = EZFIO_ocaml(ezfio_dir=ezfio_dir,
ezfio_name=ezfio_name,
type=d_val["type"])
template += [e.create_read(),
e.create_write(),
""]
template += ['(* =~=~=~=~=~=~=~=~=~=~=~=~ *)',
'(* Generate Global Function *)',
'(* =~=~=~=~=~=~=~=~=~=~=~=~ *)',
""]
template += [e_glob.create_read_global(),
e_glob.create_write_global(),
e_glob.create_to_string(),
e_glob.create_to_rst()]
template += [" include Generic_input_of_rst;;",
" let of_rst = of_rst t_of_sexp;;",
"",
"end"]
return "\n".join(template)
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, module_lower)
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)
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
# e z f i o _ d e f a u l t #
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
str_ezfio_default = create_ezfio_default(dict_ezfio_cfg)
save_ezfio_default(module_lower, str_ezfio_default)
if __name__ == "__main__":
main()
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