quantum_package/scripts/ezfio_interface/ei_handler.py

#!/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
size: 1

[energy]
type: double precision
doc: Calculated HF energy
interface: output
```

"""

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['MO_guess'] = Type("MO_guess", "string", "character*(32)")

    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(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]

        # 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()