# -*- coding: utf-8 -*-
###########################################################################
# Copyright (c), The AiiDA team. All rights reserved. #
# This file is part of the AiiDA code. #
# #
# The code is hosted on GitHub at https://github.com/aiidateam/aiida-core #
# For further information on the license, see the LICENSE.txt file #
# For further information please visit http://www.aiida.net #
###########################################################################
"""Data plugin represeting an executable code to be wrapped and called through a `CalcJob` plugin."""
import os
from aiida.common import exceptions
from aiida.common.log import override_log_level
from .data import Data
__all__ = ('Code',)
[docs]class Code(Data):
"""
A code entity.
It can either be 'local', or 'remote'.
* Local code: it is a collection of files/dirs (added using the add_path() method), where one \
file is flagged as executable (using the set_local_executable() method).
* Remote code: it is a pair (remotecomputer, remotepath_of_executable) set using the \
set_remote_computer_exec() method.
For both codes, one can set some code to be executed right before or right after
the execution of the code, using the set_preexec_code() and set_postexec_code()
methods (e.g., the set_preexec_code() can be used to load specific modules required
for the code to be run).
"""
# pylint: disable=too-many-public-methods
[docs] def __init__(self, remote_computer_exec=None, local_executable=None, input_plugin_name=None, files=None, **kwargs):
super().__init__(**kwargs)
if remote_computer_exec and local_executable:
raise ValueError('cannot set `remote_computer_exec` and `local_executable` at the same time')
if remote_computer_exec:
self.set_remote_computer_exec(remote_computer_exec)
if local_executable:
self.set_local_executable(local_executable)
if input_plugin_name:
self.set_input_plugin_name(input_plugin_name)
if files:
self.set_files(files)
HIDDEN_KEY = 'hidden'
[docs] def hide(self):
"""
Hide the code (prevents from showing it in the verdi code list)
"""
self.set_extra(self.HIDDEN_KEY, True)
[docs] def reveal(self):
"""
Reveal the code (allows to show it in the verdi code list)
By default, it is revealed
"""
self.set_extra(self.HIDDEN_KEY, False)
@property
def hidden(self):
"""
Determines whether the Code is hidden or not
"""
return self.get_extra(self.HIDDEN_KEY, False)
[docs] def set_files(self, files):
"""
Given a list of filenames (or a single filename string),
add it to the path (all at level zero, i.e. without folders).
Therefore, be careful for files with the same name!
:todo: decide whether to check if the Code must be a local executable
to be able to call this function.
"""
if isinstance(files, str):
files = [files]
for filename in files:
if os.path.isfile(filename):
with open(filename, 'rb') as handle:
self.put_object_from_filelike(handle, os.path.split(filename)[1])
[docs] def __str__(self):
local_str = 'Local' if self.is_local() else 'Remote'
computer_str = self.computer.label
return f"{local_str} code '{self.label}' on {computer_str}, pk: {self.pk}, uuid: {self.uuid}"
[docs] def get_computer_label(self):
"""Get label of this code's computer."""
return 'repository' if self.is_local() else self.computer.label
@property
def full_label(self):
"""Get full label of this code.
Returns label of the form <code-label>@<computer-name>.
"""
return f'{self.label}@{self.get_computer_label()}'
@property
def label(self):
"""Return the node label.
:return: the label
"""
return super().label
@label.setter
def label(self, value):
"""Set the label.
:param value: the new value to set
"""
if '@' in str(value):
msg = "Code labels must not contain the '@' symbol"
raise ValueError(msg)
super(Code, self.__class__).label.fset(self, value) # pylint: disable=no-member
[docs] def relabel(self, new_label):
"""Relabel this code.
:param new_label: new code label
"""
# pylint: disable=unused-argument
suffix = f'@{self.computer.label}'
if new_label.endswith(suffix):
new_label = new_label[:-len(suffix)]
self.label = new_label
[docs] def get_description(self):
"""Return a string description of this Code instance.
:return: string description of this Code instance
"""
return f'{self.description}'
[docs] @classmethod
def get_code_helper(cls, label, machinename=None, backend=None):
"""
:param label: the code label identifying the code to load
:param machinename: the machine name where code is setup
:raise aiida.common.NotExistent: if no code identified by the given string is found
:raise aiida.common.MultipleObjectsError: if the string cannot identify uniquely
a code
"""
from aiida.common.exceptions import MultipleObjectsError, NotExistent
from aiida.orm.computers import Computer
from aiida.orm.querybuilder import QueryBuilder
query = QueryBuilder(backend=backend)
query.append(cls, filters={'label': label}, project='*', tag='code')
if machinename:
query.append(Computer, filters={'label': machinename}, with_node='code')
if query.count() == 0:
raise NotExistent(f"'{label}' is not a valid code label.")
elif query.count() > 1:
codes = query.all(flat=True)
retstr = f"There are multiple codes with label '{label}', having IDs: "
retstr += f"{', '.join(sorted([str(c.pk) for c in codes]))}.\n"
retstr += ('Relabel them (using their ID), or refer to them with their ID.')
raise MultipleObjectsError(retstr)
else:
return query.first()[0]
[docs] @classmethod
def get(cls, pk=None, label=None, machinename=None):
"""
Get a Computer object with given identifier string, that can either be
the numeric ID (pk), or the label (and computername) (if unique).
:param pk: the numeric ID (pk) for code
:param label: the code label identifying the code to load
:param machinename: the machine name where code is setup
:raise aiida.common.NotExistent: if no code identified by the given string is found
:raise aiida.common.MultipleObjectsError: if the string cannot identify uniquely a code
:raise ValueError: if neither a pk nor a label was passed in
"""
# pylint: disable=arguments-differ
from aiida.orm.utils import load_code
# first check if code pk is provided
if pk:
code_int = int(pk)
try:
return load_code(pk=code_int)
except exceptions.NotExistent:
raise ValueError(f'{pk} is not valid code pk')
except exceptions.MultipleObjectsError:
raise exceptions.MultipleObjectsError(f"More than one code in the DB with pk='{pk}'!")
# check if label (and machinename) is provided
elif label is not None:
return cls.get_code_helper(label, machinename)
else:
raise ValueError('Pass either pk or code label (and machinename)')
[docs] @classmethod
def get_from_string(cls, code_string):
"""
Get a Computer object with given identifier string in the format
label@machinename. See the note below for details on the string
detection algorithm.
.. note:: the (leftmost) '@' symbol is always used to split code
and computername. Therefore do not use
'@' in the code name if you want to use this function
('@' in the computer name are instead valid).
:param code_string: the code string identifying the code to load
:raise aiida.common.NotExistent: if no code identified by the given string is found
:raise aiida.common.MultipleObjectsError: if the string cannot identify uniquely
a code
:raise TypeError: if code_string is not of string type
"""
from aiida.common.exceptions import MultipleObjectsError, NotExistent
try:
label, _, machinename = code_string.partition('@')
except AttributeError:
raise TypeError('the provided code_string is not of valid string type')
try:
return cls.get_code_helper(label, machinename)
except NotExistent:
raise NotExistent(f'{code_string} could not be resolved to a valid code label')
except MultipleObjectsError:
raise MultipleObjectsError(f'{code_string} could not be uniquely resolved')
[docs] @classmethod
def list_for_plugin(cls, plugin, labels=True, backend=None):
"""
Return a list of valid code strings for a given plugin.
:param plugin: The string of the plugin.
:param labels: if True, return a list of code names, otherwise
return the code PKs (integers).
:return: a list of string, with the code names if labels is True,
otherwise a list of integers with the code PKs.
"""
from aiida.orm.querybuilder import QueryBuilder
query = QueryBuilder(backend=backend)
query.append(cls, filters={'attributes.input_plugin': {'==': plugin}})
valid_codes = query.all(flat=True)
if labels:
return [c.label for c in valid_codes]
return [c.pk for c in valid_codes]
[docs] def _validate(self):
super()._validate()
if self.is_local() is None:
raise exceptions.ValidationError('You did not set whether the code is local or remote')
if self.is_local():
if not self.get_local_executable():
raise exceptions.ValidationError(
'You have to set which file is the local executable '
'using the set_exec_filename() method'
)
if self.get_local_executable() not in self.list_object_names():
raise exceptions.ValidationError(
f"The local executable '{self.get_local_executable()}' is not in the list of files of this code"
)
else:
if self.list_object_names():
raise exceptions.ValidationError('The code is remote but it has files inside')
if not self.get_remote_computer():
raise exceptions.ValidationError('You did not specify a remote computer')
if not self.get_remote_exec_path():
raise exceptions.ValidationError('You did not specify a remote executable')
[docs] def validate_remote_exec_path(self):
"""Validate the ``remote_exec_path`` attribute.
Checks whether the executable exists on the remote computer if a transport can be opened to it. This method
is intentionally not called in ``_validate`` as to allow the creation of ``Code`` instances whose computers can
not yet be connected to and as to not require the overhead of opening transports in storing a new code.
:raises `~aiida.common.exceptions.ValidationError`: if no transport could be opened or if the defined executable
does not exist on the remote computer.
"""
filepath = self.get_remote_exec_path()
try:
with override_log_level(): # Temporarily suppress noisy logging
with self.computer.get_transport() as transport:
file_exists = transport.isfile(filepath)
except Exception: # pylint: disable=broad-except
raise exceptions.ValidationError(
'Could not connect to the configured computer to determine whether the specified executable exists.'
)
if not file_exists:
raise exceptions.ValidationError(
f'the provided remote absolute path `{filepath}` does not exist on the computer.'
)
[docs] def set_prepend_text(self, code):
"""
Pass a string of code that will be put in the scheduler script before the
execution of the code.
"""
self.set_attribute('prepend_text', str(code))
[docs] def get_prepend_text(self):
"""
Return the code that will be put in the scheduler script before the
execution, or an empty string if no pre-exec code was defined.
"""
return self.get_attribute('prepend_text', '')
[docs] def set_append_text(self, code):
"""
Pass a string of code that will be put in the scheduler script after the
execution of the code.
"""
self.set_attribute('append_text', str(code))
[docs] def get_append_text(self):
"""
Return the postexec_code, or an empty string if no post-exec code was defined.
"""
return self.get_attribute('append_text', '')
[docs] def set_local_executable(self, exec_name):
"""
Set the filename of the local executable.
Implicitly set the code as local.
"""
self._set_local()
self.set_attribute('local_executable', exec_name)
[docs] def get_local_executable(self):
return self.get_attribute('local_executable', '')
[docs] def set_remote_computer_exec(self, remote_computer_exec):
"""
Set the code as remote, and pass the computer on which it resides
and the absolute path on that computer.
:param remote_computer_exec: a tuple (computer, remote_exec_path), where computer is a aiida.orm.Computer and
remote_exec_path is the absolute path of the main executable on remote computer.
"""
from aiida import orm
from aiida.common.lang import type_check
if (not isinstance(remote_computer_exec, (list, tuple)) or len(remote_computer_exec) != 2):
raise ValueError(
'remote_computer_exec must be a list or tuple of length 2, with machine and executable name'
)
computer, remote_exec_path = tuple(remote_computer_exec)
if not os.path.isabs(remote_exec_path):
raise ValueError('exec_path must be an absolute path (on the remote machine)')
type_check(computer, orm.Computer)
self._set_remote()
self.computer = computer
self.set_attribute('remote_exec_path', remote_exec_path)
[docs] def get_remote_exec_path(self):
if self.is_local():
raise ValueError('The code is local')
return self.get_attribute('remote_exec_path', '')
[docs] def get_remote_computer(self):
if self.is_local():
raise ValueError('The code is local')
return self.computer
[docs] def _set_local(self):
"""
Set the code as a 'local' code, meaning that all the files belonging to the code
will be copied to the cluster, and the file set with set_exec_filename will be
run.
It also deletes the flags related to the local case (if any)
"""
self.set_attribute('is_local', True)
self.computer = None
try:
self.delete_attribute('remote_exec_path')
except AttributeError:
pass
[docs] def _set_remote(self):
"""
Set the code as a 'remote' code, meaning that the code itself has no files attached,
but only a location on a remote computer (with an absolute path of the executable on
the remote computer).
It also deletes the flags related to the local case (if any)
"""
self.set_attribute('is_local', False)
try:
self.delete_attribute('local_executable')
except AttributeError:
pass
[docs] def is_local(self):
"""
Return True if the code is 'local', False if it is 'remote' (see also documentation
of the set_local and set_remote functions).
"""
return self.get_attribute('is_local', None)
[docs] def can_run_on(self, computer):
"""
Return True if this code can run on the given computer, False otherwise.
Local codes can run on any machine; remote codes can run only on the machine
on which they reside.
TODO: add filters to mask the remote machines on which a local code can run.
"""
from aiida import orm
from aiida.common.lang import type_check
if self.is_local():
return True
type_check(computer, orm.Computer)
return computer.id == self.get_remote_computer().id
[docs] def get_execname(self):
"""
Return the executable string to be put in the script.
For local codes, it is ./LOCAL_EXECUTABLE_NAME
For remote codes, it is the absolute path to the executable.
"""
if self.is_local():
return f'./{self.get_local_executable()}'
return self.get_remote_exec_path()
[docs] def get_builder(self):
"""Create and return a new `ProcessBuilder` for the `CalcJob` class of the plugin configured for this code.
The configured calculation plugin class is defined by the `get_input_plugin_name` method.
.. note:: it also sets the ``builder.code`` value.
:return: a `ProcessBuilder` instance with the `code` input already populated with ourselves
:raise aiida.common.EntryPointError: if the specified plugin does not exist.
:raise ValueError: if no default plugin was specified.
"""
from aiida.plugins import CalculationFactory
plugin_name = self.get_input_plugin_name()
if plugin_name is None:
raise ValueError('no default calculation input plugin specified for this code')
try:
process_class = CalculationFactory(plugin_name)
except exceptions.EntryPointError:
raise exceptions.EntryPointError(f'the calculation entry point `{plugin_name}` could not be loaded')
builder = process_class.get_builder()
builder.code = self
return builder