Source code for ase2sprkkr.input_parameters.input_parameters

""" Containers for configuration parameters of SPR-KKR task.

These configuration parameters are supplied to SPR-KKR executables as input files.
The containers are also the objects, that take care about executing the SPR-KKR
executables.
"""
from __future__ import annotations

import os
import io
import pkgutil
import importlib
from ..outputs.task_result import KkrProcess
from . import definitions
from ..sprkkr.configuration import ConfigurationFile, ConfigurationSection
from ..common.decorators import cached_class_property
from typing import Union
from ..configuration import config, mpi_runner
from ..potentials.potentials import Potential
from ..common.doc import process_input_parameters_definition
import warnings


[docs] class InputSection(ConfigurationSection): """ Input parameters sections has nothing special, yet. """
[docs] class InputParameters(ConfigurationFile): """ It holds the configuration values for a SPR-KKR task and run the task This class is a ConfigurationContainer, thus, it holds the configuration values for the task. Moreover, according to its definition, it can run the task - execute the executable with proper parameters - and instantiate the result class, which then parse the output of the task. """ @property def potential(self): pot = getattr(self, '_potential', None) potfil = self.CONTROL.POTFIL.result() if pot: if potfil == pot[0]: return pot[1] out = Potential(potfil) if potfil else None self._potential = potfil, out return out
[docs] def resolve_executable_suffix(self, suffix:Union[str,bool]): """" Return the suffix, that is appended after the name of SPR-KKR executable. Parameters ---------- suffix - If str is given, it is left as is. - If True, return the default value: config.executable.suffix (content of SPRKKR_EXECUTABLE_SUFFIX env variable or a user_defined_value) - If False, return '' """ if suffix is False: return '' if suffix is True: return config.executables.suffix() return suffix
[docs] def __init__(self, definition, inputfile=None, outputfile=False): super().__init__(definition) self._inputfile = inputfile self._outputfile = inputfile if outputfile is False else outputfile
@property def task_name(self): """ Return the task name, as defined in the definition of the parameters (see InputParametersDefinition class) """ return self._definition.name
[docs] def is_mpi(self, mpi=True): """ Will be this task (the task described by this input parameters) runned using mpi? Parameters ---------- mpi: list or str or bool Optional parameter. If False is given, return False regardless the type of the task, otherwise it is ignored. See InputParameters.mpi_runner for the explanation of the parameter. Return ------ is_mpi: bool Will be this task runned using mpi? """ return mpi and self._definition.mpi
[docs] def run_process(self, calculator, input_file, output_file, directory='.', print_output=None, executable_suffix=None, executable_dir=None, mpi=None, gdb=False): """ Run the process that calculate the task specified by this input paameters calculator: ase2sprkkr.sprkkr.calculator.SPRKKR Calculator, used for running the task. Various configurations are readed from them. directory: str Where to run the calculation input_file: file File, where the input parameters for the task are stored. output_file: file File, where the output will be writed. It should be opened for writing (in binary mode) print_output: bool or str Print the output to the stdout, too? String value 'info' prints only selected infromations (depending on the task runned) executable_suffix: str or None Postfix, appended to the name of the called executable (sometimes, SPRKKR executables are compiled so that the resulting executables has postfixies) mpi: list or str or bool Run the task using mpi? See :func:`ase2sprkkr.config.mpi_runner` for the possible values. Return ------ out: mixed The result of ase2sprkkr.common.process_output_reader.ProcessOutputReader.run() method: the parsed output of the runned task. """ print_output = calculator.value_or_default('print_output', print_output) executable_suffix = self.resolve_executable_suffix(executable_suffix) executable_suffix = calculator.value_or_default('executable_suffix', executable_suffix) mpi = calculator.value_or_default('mpi', mpi) d = self._definition executable = d.executable executable += executable_suffix if executable_dir is not False: if executable_dir is None: executable_dir=config.executables.dir() if executable_dir: executable = os.path.join(executable, executable_dir) process = self.result_reader(calculator, directory=directory) try: mpi = mpi_runner(mpi) if self._definition.mpi else None if mpi: executable = mpi + [ executable + 'MPI', input_file.name ] stdin = None else: executable = [ executable ] stdin = input_file if gdb: stdin = None if mpi: print(f"run {input_file.name}") executable = executable[:-1] else: print(f"run <{input_file.name}") executable = [ 'gdb' ] + executable return process.run(executable, output_file, stdin = stdin, print_output=print_output, directory=directory, input_file=input_file.name) except FileNotFoundError as e: add = 'Cannot find SPRKKR executable. Maybe, ase2sprkkr.config.executable.suffix ' \ 'variable should be set (or the SPRKKR_EXECUTABLE_SUFFIX environment variable)?\n' if mpi: add+='Also, pleas check that the MPI is functional on your machine, or explicitly disable '\ 'MPI with mpi=False argument of calculate method (or set ase2sprkkr.config.running.mpi = False)\n\n'; e.strerror = add + "SPRKKR cannot be run due to the following error: \n" + e.strerror raise finally: input_file.close()
[docs] def result_reader(self, calculator=None, directory=None): """ Return the result readed: the class that parse the output of the runned task calculator Calculator, which will be attached to the resulting class for ruther processing the results directory Directory, to which will be related the relative paths in the result. If none, get the directory from the calculator, or the current directory """ cls = self._definition.result_reader if not directory and calculator.directory: directory = calculator.directory if cls is None: task = self.TASK.TASK().lower() cls = KkrProcess.class_for_task(task) return cls(self, calculator, directory)
[docs] def read_output_from_file(self, filename, directory=None): """ Read output of a previously runned task from a file and parse it in a same way, as the process would be runned again. filename Filename, from which the result will be read directory A directory, to which are related the paths in the output Default None means the directory, where the file is """ directory = directory or os.path.dirname(filename) return self.result_reader(directory=directory).read_from_file(filename)
[docs] def executable_params(self, directory=None, ): """ Return ------ ([executable], stdin, stdout) params for process.Popen """
def __str__(self): return f"<Configuration container {self._get_path()}>"
[docs] def set_option(self, name, value): for i in self._members: if name in i: self._members[i][name] = value else: raise KeyError("No option with name {} in any of the members".format(name))
@cached_class_property def definition_modules(): names = (i for i in pkgutil.iter_modules(definitions.__path__)) im = importlib.import_module modules = ( im('.definitions.' + i.name, __package__) for i in names ) return { m.__name__.rsplit('.', 1)[-1].upper(): m for m in modules if hasattr(m, 'input_parameters') } _definitions = {}
[docs] @classmethod def definition(cls, name): name = name.upper() if not name in cls._definitions: module = cls.definition_modules[name] ip = module.input_parameters if isinstance(ip, ipdefs.InputParametersDefinition): warnings.warn(f"In the module '{module.__name__}' in file '{module.__file__}' " "is an InputParametersDefinition object directly defined. " "Consider to enclose its definition in a lambda function to " "speed up ase2sprkkr loading.") else: try: ip = ip() except Exception as e: raise RuntimeError(f"Can not load file {module.__name__} in {module.__file__} " f"due to the following error:\n {e}") from e cls._definitions[name] = ip process_input_parameters_definition(module, ip) return cls._definitions[name]
@cached_class_property def definitions(): # user = os.path.join(platformdirs.user_config_dir('ase2sprkkr', 'ase2sprkkr'), 'input_parameters') ip = InputParameters return { n: ip.definition(n) for n in ip.definition_modules }
[docs] @classmethod def is_it_an_input_parameters_name(cls, name): name = name.upper() return name if name in cls.definition_modules else False
[docs] @classmethod def create_input_parameters(cls, arg): """ Create input_parameters object Parameters ---------- arg: str or InputParameters If an InputParameters object is given, it is returned as is. If a string is given, it is interpreted either as a filename (from which the parameters are read) or the task name, for which the default parameters are used Return ------ input_parameters: InputParameters """ if isinstance(arg, str): name = cls.is_it_an_input_parameters_name(arg) if name: return cls.create(arg) return cls.from_file(arg) if isinstance(arg, io.IOBase): return cls.from_file(arg) return arg
[docs] @classmethod def create(cls, name): """ Create input parameters for the given task name Parameters ---------- name: str Name of the task (e.g. 'SCF', 'PHAGEN') Return ------ input_parameters: InputParameters Input parameters with the default values for the given task. """ return InputParameters(cls.definition(name))
[docs] @classmethod def default_parameters(cls): """ Create default input parameters """ return cls.create('SCF')
[docs] @classmethod def from_file(cls, filename, allow_dangerous:bool=False): """ Read an input file and create a new InputParameters object from the readed stuff Parameters ---------- filename: str or file Input file (either its filename, or an open file) allow_dangerous Allow to read dangerous values of options: i.e. the values that do not fullfil the required type of the given option or its other requirements. """ definitions = cls.definitions for d in definitions.values(): try: out = d.read_from_file(filename, allow_dangerous=allow_dangerous) return out except Exception as e: last = e raise last
[docs] def calculate(self, *args, **kwargs): """ Create a calculator and run the input_parameters. See SPRKKR.calculate for the arguments """ calc = calculator.SPRKKR() calc.calculate(input_parameters=self, *args, **kwargs)
def __repr__(self): d = self._definition out = d.configuration_type_name out = out + ' for task ' + d.name.upper() return out
[docs] def change_task(self, task): """ Change the task to the given task. Retain the value of the options, that are present in the new task. """ vals = self.to_dict() self._definition = self.definition(task) self._init_members_from_the_definition() self.set(vals, unknown = 'ignore', error='ignore')
[docs] def save_to_file(self, file, atoms=None, *, validate='save'): if self._definition.save_hook: self._definition.save_hook( getattr(file, "name", None), atoms ) super().save_to_file(file, atoms, validate=validate)
# at least, to avoid a circular import from ..sprkkr import calculator # NOQA: E402 from . import input_parameters_definitions as ipdefs # NOQA: E402