def prepare_for_submission(self, tempfolder): # pylint: disable=unused-argument,arguments-differ
calcinfo = CalcInfo()
calcinfo.uuid = self.uuid
calcinfo.remote_copy_list = []
codeinfo = CodeInfo()
codeinfo.code_uuid = self.inputs.code.uuid
calcinfo.codes_info = [codeinfo]
return calcinfo, codeinfo
def prepare_for_submission(self, folder):
"""Create the input files from the input nodes passed to this instance of the `CalcJob`.
:param folder: an `aiida.common.folders.Folder` to temporarily write files on disk
:return: `aiida.common.datastructures.CalcInfo` instance
"""
# create code info
codeinfo = CodeInfo()
codeinfo.code_uuid = self.inputs.code.uuid
param_dict = self.inputs.parameters.get_dict()
cmdline = []
for key in param_dict:
cmdline += [key]
if param_dict[key] != '':
if isinstance(param_dict[key], list):
cmdline += param_dict[key]
else:
cmdline += [param_dict[key]]
codeinfo.cmdline_params = cmdline
# create calc info
calcinfo = CalcInfo()
calcinfo.uuid = self.uuid
calcinfo.cmdline_params = codeinfo.cmdline_params
calcinfo.codes_info = [codeinfo]
# file lists
calcinfo.remote_symlink_list = []
calcinfo.local_copy_list = []
calcinfo.remote_copy_list = []
calcinfo.retrieve_list = ["*.npy", "*.npz"]
# symlinks
if 'parent_calc_folder' in self.inputs:
comp_uuid = self.inputs.parent_calc_folder.computer.uuid
remote_path = self.inputs.parent_calc_folder.get_remote_path()
copy_info = (comp_uuid, remote_path, 'parent_calc_folder/')
if self.inputs.code.computer.uuid == comp_uuid: # if running on the same computer - make a symlink
# if not - copy the folder
calcinfo.remote_symlink_list.append(copy_info)
else:
calcinfo.remote_copy_list.append(copy_info)
if 'ppm_calc_folder' in self.inputs:
comp_uuid = self.inputs.ppm_calc_folder.computer.uuid
remote_path = self.inputs.ppm_calc_folder.get_remote_path()
copy_info = (comp_uuid, remote_path, 'ppm_calc_folder/')
if self.inputs.code.computer.uuid == comp_uuid: # if running on the same computer - make a symlink
# if not - copy the folder
calcinfo.remote_symlink_list.append(copy_info)
else:
calcinfo.remote_copy_list.append(copy_info)
return calcinfo
def prepare_for_submission(self, folder):
"""Create the input files from the input nodes passed to this instance of the `CalcJob`.
:param folder: an `aiida.common.folders.Folder` to temporarily write files on disk
:return: `aiida.common.datastructures.CalcInfo` instance
"""
from aiida_orca.utils import OrcaInput
# create input structure(s)
if 'structure' in self.inputs:
self._write_structure(self.inputs.structure, folder,
self._INPUT_COORDS_FILE)
settings = self.inputs.settings.get_dict(
) if 'settings' in self.inputs else {}
# create code info
codeinfo = CodeInfo()
codeinfo.cmdline_params = settings.pop('cmdline',
[]) + [self._INPUT_FILE]
codeinfo.stdout_name = self._OUTPUT_FILE
codeinfo.join_files = True
codeinfo.code_uuid = self.inputs.code.uuid
# create calc info
calcinfo = CalcInfo()
calcinfo.uuid = self.uuid
calcinfo.cmdline_params = codeinfo.cmdline_params
calcinfo.stdin_name = self._INPUT_FILE
calcinfo.stdout_name = self._OUTPUT_FILE
calcinfo.codes_info = [codeinfo]
# files or additional structures
if 'file' in self.inputs:
calcinfo.local_copy_list = []
for name, obj in self.inputs.file.items():
if name == 'gbw':
calcinfo.local_copy_list.append(
(obj.uuid, obj.filename, 'aiida_old.gbw'))
else:
calcinfo.local_copy_list.append(
(obj.uuid, obj.filename, obj.filename))
# Retrive list
calcinfo.retrieve_list = [
self._OUTPUT_FILE, self._GBW_FILE, self._HESSIAN_FILE,
self._RELAX_COORDS_FILE
]
calcinfo.retrieve_list += settings.pop('additional_retrieve_list', [])
# create ORCA input file
# inp = OrcaInput(self.inputs.parameters.get_dict(), remote_path=remote_path)
inp = OrcaInput(self.inputs.parameters.get_dict())
with io.open(folder.get_abs_path(self._INPUT_FILE), mode='w') as fobj:
fobj.write(inp.render())
return calcinfo
def prepare_for_submission(self, folder):
# create code info
codeinfo = CodeInfo()
codeinfo.code_uuid = self.inputs.code.uuid
codeinfo.cmdline_params = [self._INPUT_FILE]
# create calculation info
calcinfo = CalcInfo()
calcinfo.uuid = self.uuid
calcinfo.codes_info = [codeinfo]
calcinfo.retrieve_list = [self._OUTPUT_FILE]
return calcinfo
def prepare_for_submission(self, folder):
"""Create the input files from the input nodes passed to this instance of the `CalcJob`.
:param folder: an `aiida.common.folders.Folder` to temporarily write files on disk
:return: `aiida.common.datastructures.CalcInfo` instance
"""
settings = self.inputs.settings.get_dict(
) if 'settings' in self.inputs else {}
param_dict = self.inputs.parameters.get_dict()
# ---------------------------------------------------
# Write params.ini file
params_fn = folder.get_abs_path("params.ini")
with open(params_fn, 'w') as f:
for key, val in param_dict.items():
line = str(key) + " "
if isinstance(val, list):
line += " ".join(str(v) for v in val)
else:
line += str(val)
f.write(line + '\n')
# ---------------------------------------------------
# create code info
codeinfo = CodeInfo()
codeinfo.code_uuid = self.inputs.code.uuid
codeinfo.withmpi = False
# create calc info
calcinfo = CalcInfo()
calcinfo.uuid = self.uuid
calcinfo.codes_info = [codeinfo]
# file lists
calcinfo.remote_symlink_list = []
calcinfo.local_copy_list = [
(self.inputs.atomtypes.uuid, self.inputs.atomtypes.filename,
'atomtypes.ini')
]
calcinfo.remote_copy_list = []
calcinfo.retrieve_list = ["*/*/*.npy"]
# symlinks
if 'parent_calc_folder' in self.inputs:
comp_uuid = self.inputs.parent_calc_folder.computer.uuid
remote_path = self.inputs.parent_calc_folder.get_remote_path()
copy_info = (comp_uuid, remote_path, 'parent_calc_folder/')
if self.inputs.code.computer.uuid == comp_uuid: # if running on the same computer - make a symlink
# if not - copy the folder
calcinfo.remote_symlink_list.append(copy_info)
else:
calcinfo.remote_copy_list.append(copy_info)
return calcinfo
# EOF
def prepare_for_submission(self, folder):
# create code info
codeinfo = CodeInfo()
codeinfo.code_uuid = self.inputs.code.uuid
codeinfo.cmdline_params = [
self.PARENT_FOLDER_NAME + "/" + self.inputs.chk_name.value, self.DEFAULT_OUTPUT_FILE
]
codeinfo.withmpi = self.inputs.metadata.options.withmpi
# create calculation info
calcinfo = CalcInfo()
calcinfo.uuid = self.uuid
calcinfo.codes_info = [codeinfo]
calcinfo.retrieve_list = []
if self.inputs.retrieve_fchk:
calcinfo.retrieve_list.append(self.DEFAULT_OUTPUT_FILE)
# symlink or copy to parent calculation
calcinfo.remote_symlink_list = []
calcinfo.remote_copy_list = []
comp_uuid = self.inputs.parent_calc_folder.computer.uuid
remote_path = self.inputs.parent_calc_folder.get_remote_path()
copy_info = (comp_uuid, remote_path, self.PARENT_FOLDER_NAME)
if self.inputs.code.computer.uuid == comp_uuid: # if running on the same computer - make a symlink
# if not - copy the folder
calcinfo.remote_symlink_list.append(copy_info)
else:
calcinfo.remote_copy_list.append(copy_info)
return calcinfo
def prepare_for_submission(self, folder):
# create calculation info
calcinfo = CalcInfo()
calcinfo.uuid = self.uuid
calcinfo.codes_info = []
calcinfo.retrieve_list = []
for key, params in self.inputs.parameters.get_dict().items():
cube_name = key+".cube"
kind_str = params["kind"]
npts = params["npts"]
# create code info
codeinfo = CodeInfo()
codeinfo.cmdline_params = []
codeinfo.cmdline_params.append(str(self.inputs.metadata.options.resources['tot_num_mpiprocs']))
codeinfo.cmdline_params.append(kind_str)
codeinfo.cmdline_params.append(self._PARENT_FOLDER_NAME + "/" + self._DEFAULT_INPUT_FILE)
codeinfo.cmdline_params.append(cube_name)
codeinfo.cmdline_params.append(str(npts))
codeinfo.code_uuid = self.inputs.code.uuid
codeinfo.withmpi = self.inputs.metadata.options.withmpi
calcinfo.codes_info.append(codeinfo)
if self.inputs.retrieve_cubes.value:
calcinfo.retrieve_list.append(cube_name)
extra_prepend = "\nexport GAUSS_MEMDEF=%dMB\n" % self.inputs.gauss_memdef
if not hasattr(calcinfo, 'prepend_text') or not calcinfo.prepend_text:
calcinfo.prepend_text = extra_prepend
else:
calcinfo.prepend_text += extra_prepend
# symlink or copy to parent calculation
calcinfo.remote_symlink_list = []
calcinfo.remote_copy_list = []
comp_uuid = self.inputs.parent_calc_folder.computer.uuid
remote_path = self.inputs.parent_calc_folder.get_remote_path()
copy_info = (comp_uuid, remote_path, self._PARENT_FOLDER_NAME)
if self.inputs.code.computer.uuid == comp_uuid: # if running on the same computer - make a symlink
# if not - copy the folder
calcinfo.remote_symlink_list.append(copy_info)
else:
calcinfo.remote_copy_list.append(copy_info)
return calcinfo
def prepare_for_submission(self, folder):
"""
The baseclass will only setup the basic calcinfo arguments but will
not write **any** files which has to be implemented in the subclassed
prepare_for_submission() method
"""
# if no custodian code is defined directly run the VASP calculation,
# i.e. initialize the CodeInfo for the passed VASP code
if not self.inputs.custodian.get('code', False):
codeinfo = CodeInfo()
codeinfo.code_uuid = self.inputs.code.uuid
codeinfo.stdout_name = self._default_output_file
codeinfo.stderr_name = self._default_error_file
# otherwise wrap in Custodian calculation and initialize CodeInfo for
# the passed Custodian code (This is sufficient as AiiDA will scan all
# Code-inputs to generate the required prepend / append lines)
else:
codeinfo = CodeInfo()
codeinfo.code_uuid = self.inputs.custodian.code.uuid
# define custodian-exe command line arguments
codeinfo.cmdline_params = ['run', PluginDefaults.CSTDN_SPEC_FNAME]
# never add the MPI command to custodian since it will call
# VASP using MPI itself
codeinfo.withmpi = False
calcinfo = CalcInfo()
calcinfo.uuid = self.uuid
calcinfo.codes_info = [codeinfo]
# those list are set defined in the inherited classes
calcinfo.local_copy_list = []
calcinfo.remote_copy_list = []
calcinfo.remote_symlink_list = []
# retrieve lists are defined on the base class
calcinfo.retrieve_temporary_list = self.retrieve_temporary_list()
calcinfo.retrieve_list = self.retrieve_permanent_list()
# need to set run mode since presubmit() takes all code inputs into
# account and would complain if both vasp and custodian codes are set
calcinfo.codes_run_mode = CodeRunMode.SERIAL
# finally write the neccessary calculation inputs to the calculation's
# input folder
calcinfo = self.create_calculation_inputs(folder, calcinfo)
return calcinfo
def prepare_for_submission(self, folder):
"""
This is the routine to be called when you want to create
the input files and related stuff with a plugin.
:param folder: a aiida.common.folders.Folder subclass where
the plugin should put all its files.
"""
parameters = self.inputs.parameters.get_dict()
# get settings
settings = self.inputs.settings.get_dict() if 'setting' in self.inputs else {}
# if 'setting' in self.inputs:
# settings = self.inputs.settings.get_dict()
# else:
# settings = {}
# Writing the input
inp = PorousMaterialsInput(parameters)
with open(folder.get_abs_path(self.INPUT_FILE), 'w') as fobj:
fobj.write(inp.render())
# create code information
codeinfo = CodeInfo()
codeinfo.cmdline_params = settings.pop('cmdline', []) + [self.INPUT_FILE]
codeinfo.code_uuid = self.inputs.code.uuid
# Create calc information
calcinfo = CalcInfo()
calcinfo.stdin_name = self.INPUT_FILE
calcinfo.uuid = self.uuid
calcinfo.cmdline_params = codeinfo.cmdline_params
calcinfo.codes_info = [codeinfo]
# file list
calcinfo.local_copy_list = []
if 'structure' in self.inputs:
for name, fobj in self.inputs.structure.items():
calcinfo.local_copy_list.append((fobj.uuid, fobj.filename, name + '.cif'))
if 'acc_voronoi_nodes' in self.inputs:
for name, fobj in self.inputs.acc_voronoi_nodes.items():
calcinfo.local_copy_list.append((fobj.uuid, fobj.filename, name + '.voro_accessible'))
calcinfo.retrieve_list = [self.OUTPUT_FOLDER]
return calcinfo
def _prepare_calcinfo(self, codeinfo):
# Prepare CalcInfo object for aiida
calcinfo = CalcInfo()
calcinfo.uuid = self.uuid
calcinfo.codes_info = [codeinfo]
calcinfo.local_copy_list = []
calcinfo.remote_copy_list = []
return calcinfo
def prepare_for_submission(self, folder):
"""Create the input files from the input nodes passed to this instance of the `CalcJob`.
:param folder: an `aiida.common.folders.Folder` to temporarily write files on disk
:return: `aiida.common.datastructures.CalcInfo` instance
"""
self.logger.info("prepare_for_submission")
# These three lists are updated in self._create_additional_files(folder)
self._internal_retrieve_list = []
self._additional_cmd_params = []
self._calculation_cmd = []
self._create_additional_files(folder)
# ================= prepare the python input files =================
# BORN
if (not self.inputs.fc_only and 'nac_params' in self.inputs
and 'primitive' in self.inputs
and 'symmetry_tolerance' in self.inputs.settings.attributes):
born_txt = get_BORN_txt(self.inputs.nac_params,
self.inputs.primitive,
self.inputs.settings['symmetry_tolerance'])
with folder.open(self._INPUT_NAC, 'w', encoding='utf8') as handle:
handle.write(born_txt)
for params in self._additional_cmd_params:
params.append('--nac')
# ============================ calcinfo ===============================
local_copy_list = []
remote_copy_list = []
calcinfo = CalcInfo()
calcinfo.uuid = self.uuid
calcinfo.local_copy_list = local_copy_list
calcinfo.remote_copy_list = remote_copy_list
calcinfo.retrieve_list = self._internal_retrieve_list
calcinfo.codes_info = []
for i, (default_params, additional_params) in enumerate(
zip(self._calculation_cmd, self._additional_cmd_params)):
codeinfo = CodeInfo()
codeinfo.cmdline_params = default_params + additional_params
codeinfo.code_uuid = self.inputs.code.uuid
codeinfo.stdout_name = "%s%d" % (self.options.output_filename,
i + 1)
codeinfo.withmpi = False
calcinfo.codes_info.append(codeinfo)
return calcinfo
def prepare_for_submission(self, folder):
"""
This is the routine to be called when you want to create
the input files and related stuff with a plugin.
:param folder: an `aiida.common.folders.Folder` to temporarily write files on disk
:return: `aiida.common.datastructures.CalcInfo` instance
"""
code = self.inputs.code # an aiida Code
parameters = self.inputs.parameters # an aiida Dict
input_dict = parameters.get_dict() # a python dict
if 'x1' not in input_dict or 'x2' not in input_dict:
raise InputValidationError(
'The input parameters node should contain both keys "x1" and "x2", '
'but it doesn\'t.')
##############################
# END OF INITIAL INPUT CHECK #
##############################
input_filename = self.inputs.metadata.options.input_filename
output_filename = self.inputs.metadata.options.output_filename
# write all the input to a file
with folder.open(input_filename, 'w') as infile:
json.dump(input_dict, infile)
# ============================ calcinfo ================================
calcinfo = CalcInfo()
calcinfo.uuid = self.uuid
calcinfo.local_copy_list = []
calcinfo.remote_copy_list = []
calcinfo.retrieve_list = [output_filename]
calcinfo.retrieve_temporary_list = [[
'path/hugefiles*[0-9].xml', '.', '1'
]]
codeinfo = CodeInfo()
codeinfo.cmdline_params = [input_filename, output_filename]
codeinfo.code_uuid = code.uuid
calcinfo.codes_info = [codeinfo]
return calcinfo
def test_undefined_create_calculation_inputs_raise(vasp_code, aiida_sandbox):
from aiida.common import CalcInfo
from aiida_cusp.calculators.calculation_base import CalculationBase
# setup the calculator
inputs = {
'code': vasp_code,
'metadata': {
'options': {
'resources': {
'num_machines': 1
}
}
},
}
Base = CalculationBase(inputs=inputs)
calcinfo = CalcInfo()
with pytest.raises(NotImplementedError) as exception:
assert Base.create_calculation_inputs(aiida_sandbox, calcinfo)
def prepare_for_submission(self, folder):
"""
Create input files.
:param folder: aiida.common.folders.Folder subclass where
the plugin should put all its files.
"""
# create input files: d3
structure = self.inputs.get('structure', None)
try:
d3_content = D3(self.inputs.parameters.get_dict(), structure)
except (ValueError, NotImplementedError) as err:
raise InputValidationError(
"an input file could not be created from the parameters: {}".
format(err))
with folder.open(self._INPUT_FILE_NAME, "w") as f:
d3_content.write(f)
# create input files: fort.9
with self.inputs.wavefunction.open(mode="rb") as f:
folder.create_file_from_filelike(f,
self._WAVEFUNCTION_FILE_NAME,
mode="wb")
# Prepare CodeInfo object for aiida
codeinfo = CodeInfo()
codeinfo.code_uuid = self.inputs.code.uuid
codeinfo.stdin_name = self._INPUT_FILE_NAME
codeinfo.stdout_name = self._OUTPUT_FILE_NAME
codeinfo.withmpi = False
# Prepare CalcInfo object for aiida
calcinfo = CalcInfo()
calcinfo.uuid = self.uuid
calcinfo.codes_info = [codeinfo]
calcinfo.local_copy_list = []
calcinfo.remote_copy_list = []
calcinfo.retrieve_list = [self._PROPERTIES_FILE_NAME]
calcinfo.local_copy_list = []
return calcinfo
def prepare_for_submission(self, folder):
"""Create the input files from the input nodes passed
to this instance of the `CalcJob`.
:param folder: an `aiida.common.folders.Folder` to temporarily write files on disk
:return: `aiida.common.datastructures.CalcInfo` instance
"""
# Write input to file
input_filename = folder.get_abs_path(self._DEFAULT_INPUT_FILE)
with open(input_filename, 'w') as infile:
infile.write(input_render(self.inputs.parameters.get_dict()))
# Prepare CalcInfo to be returned to aiida
calcinfo = CalcInfo()
calcinfo.uuid = self.uuid
calcinfo.local_copy_list = []
calcinfo.remote_copy_list = []
calcinfo.remote_symlink_list = []
calcinfo.retrieve_list = [
self._DEFAULT_OUTPUT_FILE,
[self._DEFAULT_ADDITIONAL_RETRIEVE_LIST, '.', 0],
]
# Charge-density remotefolder (now working only for CP2K)
if 'charge_density_folder' in self.inputs:
charge_density_folder = self.inputs.charge_density_folder
comp_uuid = charge_density_folder.computer.uuid
remote_path = os.path.join(
charge_density_folder.get_remote_path(),
'aiida-ELECTRON_DENSITY-1_0.cube',
)
symlink = (comp_uuid, remote_path, 'valence_density.cube')
calcinfo.remote_symlink_list.append(symlink)
codeinfo = CodeInfo()
codeinfo.cmdline_params = []
codeinfo.code_uuid = self.inputs.code.uuid
calcinfo.codes_info = [codeinfo]
return calcinfo
def prepare_for_submission(self, tempfolder): # pylint: disable=arguments-differ
"""
Writes the four minimum output files, INCAR, POSCAR, POTCAR, KPOINTS.
Delegates the construction and writing / copying to write_<file> methods.
That way, subclasses can use any form of input nodes and just
have to implement the write_xxx method accordingly.
Subclasses can extend by calling the super method and if neccessary
modifying it's output CalcInfo before returning it.
"""
# write input files
incar = tempfolder.get_abs_path('INCAR')
structure = tempfolder.get_abs_path('POSCAR')
potentials = tempfolder.get_abs_path('POTCAR')
kpoints = tempfolder.get_abs_path('KPOINTS')
remote_copy_list = []
self.verify_inputs()
if self._is_restart():
remote_copy_list.extend(self.remote_copy_restart_folder())
self.write_incar(incar)
self.write_poscar(structure)
self.write_potcar(potentials)
self.write_kpoints(kpoints)
# calcinfo
calcinfo = CalcInfo()
calcinfo.uuid = self.uuid
calcinfo.retrieve_list = self.max_retrieve_list()
codeinfo = CodeInfo()
codeinfo.code_uuid = self.inputs.code.uuid
codeinfo.code_pk = self.inputs.code.pk
calcinfo.codes_info = [codeinfo]
calcinfo.remote_copy_list = remote_copy_list
# here we need to do the charge density and wave function copy
# as we need access to the calcinfo
calcinfo.local_copy_list = []
self.write_additional(tempfolder, calcinfo)
return calcinfo
def _prepare_for_submission(self, tempfolder, input_nodes_raw):
"""
This method is called prior to job submission with a set of calculation input nodes.
The inputs will be validated and sanitized, after which the necessary input files will
be written to disk in a temporary folder. A CalcInfo instance will be returned that contains
lists of files that need to be copied to the remote machine before job submission, as well
as file lists that are to be retrieved after job completion.
:param tempfolder: an aiida.common.folders.Folder to temporarily write files on disk
:param input_nodes_raw: a dictionary with the raw input nodes
:returns: CalcInfo instance
"""
input_nodes = self.validate_input_nodes(input_nodes_raw)
input_parent_folder = self.validate_input_parent_folder(input_nodes)
input_parameters = self.validate_input_parameters(input_nodes)
input_settings = input_nodes[self.get_linkname('settings')].get_dict()
input_code = input_nodes[self.get_linkname('code')]
self.write_input_files(tempfolder, input_parameters)
retrieve_list = self.get_retrieve_list(input_nodes)
local_copy_list = self.get_local_copy_list(input_nodes)
remote_copy_list = self.get_remote_copy_list(input_nodes)
# Empty command line by default
cmdline_params = input_settings.pop('CMDLINE', [])
codeinfo = CodeInfo()
codeinfo.cmdline_params = (list(cmdline_params) +
['-in', self.input_file_name])
codeinfo.stdout_name = self.output_file_name
codeinfo.code_uuid = input_code.uuid
calcinfo = CalcInfo()
calcinfo.uuid = self.uuid
calcinfo.codes_info = [codeinfo]
calcinfo.retrieve_list = retrieve_list
calcinfo.local_copy_list = local_copy_list
calcinfo.remote_copy_list = remote_copy_list
return calcinfo
def prepare_for_submission(self, folder):
"""
Create input files.
:param folder: an `aiida.common.folders.Folder` to temporarily write files on disk
:return: `aiida.common.datastructures.CalcInfo` instance
"""
# Prepare CalcInfo to be returned to aiida
calcinfo = CalcInfo()
calcinfo.uuid = self.uuid
# network infers file format from file extension
structure = self.inputs.structure
structure_filename = self.inputs.parameters.get_structure_file_name(
structure)
calcinfo.local_copy_list = [(structure.uuid, structure.filename,
structure_filename)]
if 'atomic_radii' in self.inputs:
atomic_radii = self.inputs.atomic_radii
radii_file_name = atomic_radii.filename
calcinfo.local_copy_list.append(
(atomic_radii.uuid, atomic_radii.filename,
atomic_radii.filename))
else:
radii_file_name = None
calcinfo.remote_copy_list = []
calcinfo.retrieve_list = self.inputs.parameters.output_files
codeinfo = CodeInfo()
codeinfo.cmdline_params = self.inputs.parameters.cmdline_params(
structure_file_name=structure_filename,
radii_file_name=radii_file_name)
codeinfo.code_uuid = self.inputs.code.uuid
codeinfo.withmpi = False
calcinfo.codes_info = [codeinfo]
return calcinfo
def prepare_for_submission(self, folder):
"""
Get ready.
"""
# We wont write anything to the `folder` since the program takes
# input as commandline parameters
code_info = CodeInfo()
code_info.cmdline_params = [str(self.inputs.x.value), str(self.inputs.y.value)]
code_info.stdout_name = self.options.output_filename
code_info.code_uuid = self.inputs.code.uuid
calc_info = CalcInfo()
calc_info.uuid = str(self.node.uuid) # ?
calc_info.codes_info = [code_info]
calc_info.retrieve_list = [self.options.output_filename]
calc_info.local_copy_list = [] # Anything that we have localy and could use
calc_info.remote_copy_list = [] # Anything that we have remotely and could use
return calc_info
def prepare_for_submission(self, tempfolder): # pylint: disable=arguments-differ
ev1_filename = 'eigenvals1.hdf5'
ev2_filename = 'eigenvals2.hdf5'
eigenval_file_1 = tempfolder.get_abs_path(ev1_filename)
write_bands(self.inputs.bands1, eigenval_file_1)
eigenval_file_2 = tempfolder.get_abs_path(ev2_filename)
write_bands(self.inputs.bands2, eigenval_file_2)
calcinfo = CalcInfo()
calcinfo.uuid = self.uuid
calcinfo.remote_copy_list = []
calcinfo.retrieve_list = [self._OUTPUT_FILE_NAME]
codeinfo = CodeInfo()
codeinfo.cmdline_params = ['plot-bands', ev1_filename, ev2_filename]
codeinfo.code_uuid = self.inputs.code.uuid
calcinfo.codes_info = [codeinfo]
return calcinfo
def prepare_for_submission(self, folder):
"""Prepare the calculation job for submission by transforming input nodes into input files.
In addition to the input files being written to the sandbox folder, a `CalcInfo` instance will be returned that
contains lists of files that need to be copied to the remote machine before job submission, as well as file
lists that are to be retrieved after job completion.
:param folder: a sandbox folder to temporarily write files on disk.
:return: :py:`~aiida.common.datastructures.CalcInfo` instance.
"""
# pylint: disable=too-many-branches,too-many-statements
import numpy as np
local_copy_list = []
remote_copy_list = []
remote_symlink_list = []
# Convert settings dictionary to have uppercase keys, or create an empty one if none was given.
if 'settings' in self.inputs:
settings_dict = _uppercase_dict(self.inputs.settings.get_dict(), dict_name='settings')
else:
settings_dict = {}
first_structure = self.inputs.first_structure
last_structure = self.inputs.last_structure
# Check that the first and last image have the same cell
if abs(np.array(first_structure.cell) - np.array(last_structure.cell)).max() > 1.e-4:
raise InputValidationError('Different cell in the fist and last image')
# Check that the first and last image have the same number of sites
if len(first_structure.sites) != len(last_structure.sites):
raise InputValidationError('Different number of sites in the fist and last image')
# Check that sites in the initial and final structure have the same kinds
if first_structure.get_site_kindnames() != last_structure.get_site_kindnames():
raise InputValidationError(
'Mismatch between the kind names and/or order between '
'the first and final image'
)
# Check that a pseudo potential was specified for each kind present in the `StructureData`
# self.inputs.pw.pseudos is a plumpy.utils.AttributesFrozendict
kindnames = [kind.name for kind in first_structure.kinds]
if set(kindnames) != set(self.inputs.pw.pseudos.keys()):
raise InputValidationError(
'Mismatch between the defined pseudos and the list of kinds of the structure.\nPseudos: {};\n'
'Kinds: {}'.format(', '.join(list(self.inputs.pw.pseudos.keys())), ', '.join(list(kindnames)))
)
##############################
# END OF INITIAL INPUT CHECK #
##############################
# Create the subfolder that will contain the pseudopotentials
folder.get_subfolder(self._PSEUDO_SUBFOLDER, create=True)
# Create the subfolder for the output data (sometimes Quantum ESPRESSO codes crash if the folder does not exist)
folder.get_subfolder(self._OUTPUT_SUBFOLDER, create=True)
# We first prepare the NEB-specific input file.
neb_input_filecontent = self._generate_input_files(self.inputs.parameters, settings_dict)
with folder.open(self.inputs.metadata.options.input_filename, 'w') as handle:
handle.write(neb_input_filecontent)
# We now generate the PW input files for each input structure
local_copy_pseudo_list = []
for i, structure in enumerate([first_structure, last_structure]):
# We need to a pass a copy of the settings_dict for each structure
this_settings_dict = copy.deepcopy(settings_dict)
pw_input_filecontent, this_local_copy_pseudo_list = PwCalculation._generate_PWCPinputdata( # pylint: disable=protected-access
self.inputs.pw.parameters, this_settings_dict, self.inputs.pw.pseudos, structure, self.inputs.pw.kpoints
)
local_copy_pseudo_list += this_local_copy_pseudo_list
with folder.open(f'pw_{i + 1}.in', 'w') as handle:
handle.write(pw_input_filecontent)
# We need to pop the settings that were used in the PW calculations
for key in list(settings_dict.keys()):
if key not in list(this_settings_dict.keys()):
settings_dict.pop(key)
# We avoid to copy twice the same pseudopotential to the same filename
local_copy_pseudo_list = set(local_copy_pseudo_list)
# We check that two different pseudopotentials are not copied
# with the same name (otherwise the first is overwritten)
if len({filename for (uuid, filename, local_path) in local_copy_pseudo_list}) < len(local_copy_pseudo_list):
raise InputValidationError('Same filename for two different pseudopotentials')
local_copy_list += local_copy_pseudo_list
# If present, add also the Van der Waals table to the pseudo dir. Note that the name of the table is not checked
# but should be the one expected by Quantum ESPRESSO.
vdw_table = self.inputs.get('pw.vdw_table', None)
if vdw_table:
local_copy_list.append(
(vdw_table.uuid, vdw_table.filename, os.path.join(self._PSEUDO_SUBFOLDER, vdw_table.filename))
)
# operations for restart
parent_calc_folder = self.inputs.get('parent_folder', None)
symlink = settings_dict.pop('PARENT_FOLDER_SYMLINK', self._default_symlink_usage) # a boolean
if symlink:
if parent_calc_folder is not None:
# I put the symlink to the old parent ./out folder
remote_symlink_list.append((
parent_calc_folder.computer.uuid,
os.path.join(parent_calc_folder.get_remote_path(), self._OUTPUT_SUBFOLDER,
'*'), # asterisk: make individual symlinks for each file
self._OUTPUT_SUBFOLDER
))
# and to the old parent prefix.path
remote_symlink_list.append((
parent_calc_folder.computer.uuid,
os.path.join(parent_calc_folder.get_remote_path(), f'{self._PREFIX}.path'), f'{self._PREFIX}.path'
))
else:
# copy remote output dir and .path file, if specified
if parent_calc_folder is not None:
remote_copy_list.append((
parent_calc_folder.computer.uuid,
os.path.join(parent_calc_folder.get_remote_path(), self._OUTPUT_SUBFOLDER,
'*'), self._OUTPUT_SUBFOLDER
))
# and copy the old parent prefix.path
remote_copy_list.append((
parent_calc_folder.computer.uuid,
os.path.join(parent_calc_folder.get_remote_path(), f'{self._PREFIX}.path'), f'{self._PREFIX}.path'
))
# here we may create an aiida.EXIT file
create_exit_file = settings_dict.pop('ONLY_INITIALIZATION', False)
if create_exit_file:
exit_filename = f'{self._PREFIX}.EXIT'
with folder.open(exit_filename, 'w') as handle:
handle.write('\n')
calcinfo = CalcInfo()
codeinfo = CodeInfo()
calcinfo.uuid = self.uuid
cmdline_params = settings_dict.pop('CMDLINE', [])
calcinfo.local_copy_list = local_copy_list
calcinfo.remote_copy_list = remote_copy_list
calcinfo.remote_symlink_list = remote_symlink_list
# In neb calculations there is no input read from standard input!!
codeinfo.cmdline_params = (['-input_images', '2'] + list(cmdline_params))
codeinfo.stdout_name = self.inputs.metadata.options.output_filename
codeinfo.code_uuid = self.inputs.code.uuid
calcinfo.codes_info = [codeinfo]
# Retrieve the output files and the xml files
calcinfo.retrieve_list = []
calcinfo.retrieve_list.append(self.inputs.metadata.options.output_filename)
calcinfo.retrieve_list.append((
os.path.join(self._OUTPUT_SUBFOLDER, self._PREFIX + '_*[0-9]', 'PW.out'), # source relative path (globbing)
'.', # destination relative path
2 # depth to preserve
))
for xml_filepath in self.xml_filepaths: # pylint: disable=not-an-iterable
calcinfo.retrieve_list.append([xml_filepath, '.', 3])
calcinfo.retrieve_list += settings_dict.pop('ADDITIONAL_RETRIEVE_LIST', [])
calcinfo.retrieve_list += self._internal_retrieve_list
# We might still have parser options in the settings dictionary: pop them.
_pop_parser_options(self, settings_dict)
if settings_dict:
unknown_keys = ', '.join(list(settings_dict.keys()))
raise InputValidationError(f'`settings` contained unexpected keys: {unknown_keys}')
return calcinfo
def prepare_for_submission(self, folder):
"""
This is the routine to be called when you want to create
the input files and related stuff with a plugin.
:param folder: a aiida.common.folders.Folder subclass where
the plugin should put all its files.
"""
# create calc info
calcinfo = CalcInfo()
calcinfo.remote_copy_list = []
calcinfo.local_copy_list = []
# The main input
try:
input_string = GaussianCalculation._render_input_string_from_params(
self.inputs.parameters.get_dict(), self.inputs.structure
)
# If structure is not specified the user might want to restart from a chk
except AttributeError:
input_string = GaussianCalculation._render_input_string_from_params(
self.inputs.parameters.get_dict(), None
)
# Parse additional link1 sections
if "extra_link1_sections" in self.inputs:
for l1_name, l1_params in self.inputs.extra_link1_sections.items():
input_string += "--Link1--\n"
# The link1 secions don't support their own geometries.
input_string += GaussianCalculation._render_input_string_from_params(
l1_params.get_dict(), None
)
with open(folder.get_abs_path(self.INPUT_FILE), "w") as out_file:
out_file.write(input_string)
settings = self.inputs.settings.get_dict() if "settings" in self.inputs else {}
# create code info
codeinfo = CodeInfo()
codeinfo.cmdline_params = settings.pop("cmdline", [])
codeinfo.code_uuid = self.inputs.code.uuid
codeinfo.stdin_name = self.INPUT_FILE
codeinfo.stdout_name = self.OUTPUT_FILE
codeinfo.withmpi = self.inputs.metadata.options.withmpi
# create calculation info
calcinfo.uuid = self.uuid
calcinfo.cmdline_params = codeinfo.cmdline_params
calcinfo.stdin_name = self.INPUT_FILE
calcinfo.stdout_name = self.OUTPUT_FILE
calcinfo.codes_info = [codeinfo]
calcinfo.retrieve_list = [self.OUTPUT_FILE]
# symlink or copy to parent calculation
calcinfo.remote_symlink_list = []
calcinfo.remote_copy_list = []
if "parent_calc_folder" in self.inputs:
comp_uuid = self.inputs.parent_calc_folder.computer.uuid
remote_path = self.inputs.parent_calc_folder.get_remote_path()
copy_info = (comp_uuid, remote_path, "parent_calc")
if (
self.inputs.code.computer.uuid == comp_uuid
): # if running on the same computer - make a symlink
# if not - copy the folder
calcinfo.remote_symlink_list.append(copy_info)
else:
calcinfo.remote_copy_list.append(copy_info)
return calcinfo
def prepare_for_submission(self, folder):
"""
This is the routine to be called when you want to create
the input files and related stuff with a plugin.
:param folder: a aiida.common.folders.Folder subclass where
the plugin should put all its files.
"""
if 'structure' in self.inputs:
pmg_structure = self.inputs.structure.get_pymatgen_molecule()
else:
# If structure is not specified, it is read from the chk file
pmg_structure = None
# Generate the input file
input_string = GaussianCalculation._render_input_string_from_params(
self.inputs.parameters.get_dict(), pmg_structure)
with open(folder.get_abs_path(self.INPUT_FILE), "w") as out_file:
out_file.write(input_string)
settings = self.inputs.settings.get_dict(
) if "settings" in self.inputs else {}
# create code info
codeinfo = CodeInfo()
codeinfo.cmdline_params = settings.pop("cmdline", [])
codeinfo.code_uuid = self.inputs.code.uuid
codeinfo.stdin_name = self.INPUT_FILE
codeinfo.stdout_name = self.OUTPUT_FILE
codeinfo.withmpi = self.inputs.metadata.options.withmpi
# create calculation info
calcinfo = CalcInfo()
calcinfo.remote_copy_list = []
calcinfo.local_copy_list = []
calcinfo.uuid = self.uuid
calcinfo.cmdline_params = codeinfo.cmdline_params
calcinfo.stdin_name = self.INPUT_FILE
calcinfo.stdout_name = self.OUTPUT_FILE
calcinfo.codes_info = [codeinfo]
calcinfo.retrieve_list = [self.OUTPUT_FILE]
# symlink or copy to parent calculation
calcinfo.remote_symlink_list = []
calcinfo.remote_copy_list = []
if "parent_calc_folder" in self.inputs:
comp_uuid = self.inputs.parent_calc_folder.computer.uuid
remote_path = self.inputs.parent_calc_folder.get_remote_path()
copy_info = (comp_uuid, remote_path, self.PARENT_FOLDER_NAME)
if (self.inputs.code.computer.uuid == comp_uuid):
# if running on the same computer - make a symlink
# if not - copy the folder
calcinfo.remote_symlink_list.append(copy_info)
else:
calcinfo.remote_copy_list.append(copy_info)
return calcinfo
def prepare_for_submission(self, tempfolder):
# Setup template
with open(self.inputs.template, 'r') as tempfile:
temp_contents = tempfile.read()
lmp_template = Template(temp_contents)
# # check variables
# for variable in self.inputs.variables.values():
# if not isinstance(variable, list):
# raise TypeError('Values in variables must be list')
# check kinds
if 'kinds' in self.inputs:
kind_var = {
kind: kind_index + 1
for kind_index, kind in enumerate(self.inputs.kinds)
}
lmp_template = Template(lmp_template.safe_substitute(**kind_var))
for i, case in enumerate(self.inputs.cases):
structure = case.pop('structure')
if isinstance(structure, StructureData):
structure_txt, struct_transform = generate_lammps_structure(
structure, kinds=self.inputs.kinds)
elif isinstance(structure, SinglefileData):
structure_txt = structure.get_content()
else:
raise TypeError(
'Input structure must be StructureData or SinglefileData')
input_txt = lmp_template.safe_substitute(**case)
# ========================= dump to file ===========================
tempfolder.get_subfolder(i, create=True)
input_filename = tempfolder.get_abs_path(
f'{i}/{self._INPUT_FILE_NAME}')
with open(input_filename, 'w') as infile:
infile.write(input_txt)
structure_filename = tempfolder.get_abs_path(
f'{i}/{self._INPUT_STRUCTURE}')
with open(structure_filename, 'w') as infile:
infile.write(structure_txt)
case_filename = tempfolder.get_abs_path(f'{i}/case.json')
case.update({'structure pk': structure.pk})
with open(case_filename, 'w') as infile:
json.dump(case, infile, sort_keys=True, indent=2)
# ============================ calcinfo ================================
settings = self.inputs.settings.get_dict() \
if 'settings' in self.inputs else {}
codeinfo = CodeInfo()
codeinfo.cmdline_params = self._cmdline_params
codeinfo.code_uuid = self.inputs.code.uuid
codeinfo.stdout_name = self._stdout_name
codeinfo.join_files = True
calcinfo = CalcInfo()
calcinfo.uuid = self.uuid
calcinfo.prepend_text = (f'for i in $(seq 0 {i})\n'
'do\n'
'cd "${i}" || exit')
calcinfo.append_text = ('cd ..\n' 'done')
calcinfo.cmdline_params = codeinfo.cmdline_params
calcinfo.stdin_name = self._INPUT_FILE_NAME
calcinfo.stdout_name = self._stdout_name
calcinfo.retrieve_list = self._retrieve_list + [
self.options.output_filename
]
calcinfo.retrieve_list += settings.pop('additional_retrieve_list', [])
calcinfo.retrieve_temporary_list = self._retrieve_temporary_list
calcinfo.codes_info = [codeinfo]
# =========================== local_copy_list ==========================
if 'file' in self.inputs:
calcinfo.local_copy_list = []
for name, obj in self.inputs.file.items():
calcinfo.local_copy_list.append(
(obj.uuid, obj.filename, f'{name}.pb'))
return calcinfo
def prepare_for_submission(self, tempfolder):
# Setup structure
if isinstance(self.inputs.structure, StructureData):
structure_txt, struct_transform = generate_lammps_structure(
self.inputs.structure, kinds=self.inputs.kinds)
elif isinstance(self.inputs.structure, SinglefileData):
structure_txt = self.inputs.structure.get_content()
else:
raise TypeError(
'Input structure must be StructureData or SinglefileData')
with open(self.inputs.template, 'r') as tempfile:
temp_contents = tempfile.read()
init_temp = Template(temp_contents)
input_txt = init_temp.safe_substitute(**self.inputs.variables)
if 'kinds' in self.inputs:
kind_temp = Template(input_txt)
kind_var = {
kind: kind_index + 1
for kind_index, kind in enumerate(self.inputs.kinds)
}
input_txt = kind_temp.safe_substitute(**kind_var)
# =========================== dump to file =============================
input_filename = tempfolder.get_abs_path(self._INPUT_FILE_NAME)
with open(input_filename, 'w') as infile:
infile.write(input_txt)
structure_filename = tempfolder.get_abs_path(self._INPUT_STRUCTURE)
with open(structure_filename, 'w') as infile:
infile.write(structure_txt)
# ============================ calcinfo ================================
settings = self.inputs.settings.get_dict() \
if 'settings' in self.inputs else {}
codeinfo = CodeInfo()
codeinfo.cmdline_params = self._cmdline_params
codeinfo.code_uuid = self.inputs.code.uuid
codeinfo.stdout_name = self._stdout_name
codeinfo.join_files = True
calcinfo = CalcInfo()
calcinfo.uuid = self.uuid
calcinfo.cmdline_params = codeinfo.cmdline_params
calcinfo.stdin_name = self._INPUT_FILE_NAME
calcinfo.stdout_name = self._stdout_name
calcinfo.retrieve_list = self._retrieve_list + [
self.options.output_filename
]
calcinfo.retrieve_list += settings.pop('additional_retrieve_list', [])
calcinfo.retrieve_temporary_list = self._retrieve_temporary_list
calcinfo.codes_info = [codeinfo]
# =========================== local_copy_list ==========================
if 'file' in self.inputs:
calcinfo.local_copy_list = []
for name, obj in self.inputs.file.items():
calcinfo.local_copy_list.append(
(obj.uuid, obj.filename, f'{name}.pb'))
return calcinfo
def prepare_for_submission(self, folder):
"""Create the input files from the input nodes passed to this instance of the `CalcJob`.
:param folder: an `aiida.common.folders.Folder` to temporarily write files on disk
:return: `aiida.common.datastructures.CalcInfo` instance
"""
self.logger.info("prepare_for_submission")
self._internal_retrieve_list = []
self._additional_cmd_params = []
self._calculation_cmd = []
settings = self.inputs.settings
structure = self.inputs.structure
code = self.inputs.code
##############################
# END OF INITIAL INPUT CHECK #
##############################
# ================= prepare the python input files =================
self._create_additional_files(folder)
cell_txt = get_poscar_txt(structure)
input_txt = get_phonopy_conf_file_txt(settings)
input_filename = folder.get_abs_path(
self.inputs.metadata.options.input_filename)
with open(input_filename, 'w') as infile:
infile.write(input_txt)
cell_filename = folder.get_abs_path(self._INPUT_CELL)
with open(cell_filename, 'w') as infile:
infile.write(cell_txt)
if ('nac_params' in self.inputs and 'primitive' in self.inputs):
born_txt = get_BORN_txt(self.inputs.nac_params,
self.inputs.primitive,
settings['symmetry_tolerance'])
nac_filename = folder.get_abs_path(self._INPUT_NAC)
with open(nac_filename, 'w') as infile:
infile.write(born_txt)
for params in self._additional_cmd_params:
params.append('--nac')
# ============================ calcinfo ===============================
local_copy_list = []
remote_copy_list = []
calcinfo = CalcInfo()
calcinfo.uuid = self.uuid
# Empty command line by default
calcinfo.local_copy_list = local_copy_list
calcinfo.remote_copy_list = remote_copy_list
# Retrieve files
calcinfo.retrieve_list = self._internal_retrieve_list
calcinfo.codes_info = []
for default_params, additional_params in zip(
self._calculation_cmd, self._additional_cmd_params):
codeinfo = CodeInfo()
codeinfo.cmdline_params = ([
self.inputs.metadata.options.input_filename,
] + default_params + additional_params)
codeinfo.code_uuid = code.uuid
codeinfo.stdout_name = self.inputs.metadata.options.output_filename
codeinfo.withmpi = False
calcinfo.codes_info.append(codeinfo)
return calcinfo
def prepare_for_submission(self, folder):
"""Create the input files from the input nodes passed to this instance of the `CalcJob`.
:param folder: an `aiida.common.folders.Folder` to temporarily write files on disk
:return: `aiida.common.datastructures.CalcInfo` instance
"""
from .utils import Cp2kInput
# create input structure
if "structure" in self.inputs:
self.inputs.structure.export(folder.get_abs_path(
self._DEFAULT_COORDS_FILE_NAME),
fileformat="xyz")
# create cp2k input file
inp = Cp2kInput(self.inputs.parameters.get_dict())
inp.add_keyword("GLOBAL/PROJECT", self._DEFAULT_PROJECT_NAME)
if "structure" in self.inputs:
for i, letter in enumerate("ABC"):
inp.add_keyword(
"FORCE_EVAL/SUBSYS/CELL/" + letter,
"{:<15} {:<15} {:<15}".format(
*self.inputs.structure.cell[i]),
)
topo = "FORCE_EVAL/SUBSYS/TOPOLOGY"
inp.add_keyword(topo + "/COORD_FILE_NAME",
self._DEFAULT_COORDS_FILE_NAME)
inp.add_keyword(topo + "/COORD_FILE_FORMAT", "XYZ")
with io.open(folder.get_abs_path(self._DEFAULT_INPUT_FILE),
mode="w",
encoding="utf-8") as fobj:
try:
inp.to_file(fobj)
except ValueError as exc:
six.raise_from(
InputValidationError(
"invalid keys or values in input parameters found"),
exc,
)
if "settings" in self.inputs:
settings = self.inputs.settings.get_dict()
else:
settings = {}
# create code info
codeinfo = CodeInfo()
codeinfo.cmdline_params = settings.pop("cmdline", []) + [
"-i",
self._DEFAULT_INPUT_FILE,
]
codeinfo.stdout_name = self._DEFAULT_OUTPUT_FILE
codeinfo.join_files = True
codeinfo.code_uuid = self.inputs.code.uuid
# create calc info
calcinfo = CalcInfo()
calcinfo.stdin_name = self._DEFAULT_INPUT_FILE
calcinfo.uuid = self.uuid
calcinfo.cmdline_params = codeinfo.cmdline_params
calcinfo.stdin_name = self._DEFAULT_INPUT_FILE
calcinfo.stdout_name = self._DEFAULT_OUTPUT_FILE
calcinfo.codes_info = [codeinfo]
# file lists
calcinfo.remote_symlink_list = []
if "file" in self.inputs:
calcinfo.local_copy_list = []
for fobj in self.inputs.file.values():
calcinfo.local_copy_list.append(
(fobj.uuid, fobj.filename, fobj.filename))
calcinfo.remote_copy_list = []
calcinfo.retrieve_list = [
self._DEFAULT_OUTPUT_FILE,
self._DEFAULT_RESTART_FILE_NAME,
]
calcinfo.retrieve_list += settings.pop("additional_retrieve_list", [])
# symlinks
if "parent_calc_folder" in self.inputs:
comp_uuid = self.inputs.parent_calc_folder.computer.uuid
remote_path = self.inputs.parent_calc_folder.get_remote_path()
symlink = (comp_uuid, remote_path,
self._DEFAULT_PARENT_CALC_FLDR_NAME)
calcinfo.remote_symlink_list.append(symlink)
# check for left over settings
if settings:
raise InputValidationError(
"The following keys have been found " +
"in the settings input node {}, ".format(self.pk) +
"but were not understood: " + ",".join(settings.keys()))
return calcinfo
def prepare_for_submission(self, folder):
"""Create the input files from the input nodes passed
to this instance of the `CalcJob`.
:param folder: an `aiida.common.folders.Folder` to temporarily write files on disk
:return: `aiida.common.datastructures.CalcInfo` instance
"""
# Determine atomic densities directory
pm_dict = self.inputs.parameters.get_dict()
if DENSITY_DIR_KEY not in pm_dict:
pm_dict[DENSITY_DIR_KEY] = self.inputs.code.extras.get(
DENSITY_DIR_EXTRA)
if not pm_dict[DENSITY_DIR_KEY]:
raise ValueError(
f"Please provide '{DENSITY_DIR_KEY}' in the input parameters or set the "
f"{DENSITY_DIR_EXTRA} extra on the ddec code.")
# The directory must end with a slash or chargemol crashes
if not pm_dict[DENSITY_DIR_KEY].endswith('/'):
pm_dict[DENSITY_DIR_KEY] += '/'
if not os.path.isabs(pm_dict[DENSITY_DIR_KEY]):
raise ValueError(
f"Path to atomic densities directory '{pm_dict[DENSITY_DIR_KEY]}' is not absolute."
)
# Create symlink to atomic densities directory
density_dir_symlink = (self.inputs.code.computer.uuid,
pm_dict[DENSITY_DIR_KEY], DENSITY_DIR_SYMLINK)
pm_dict[DENSITY_DIR_KEY] = DENSITY_DIR_SYMLINK
# Write input to file
input_filename = folder.get_abs_path(self._DEFAULT_INPUT_FILE)
with open(input_filename, 'w') as infile:
infile.write(input_render(pm_dict))
# Prepare CalcInfo to be returned to aiida
calcinfo = CalcInfo()
calcinfo.uuid = self.uuid
calcinfo.local_copy_list = []
calcinfo.remote_copy_list = []
calcinfo.remote_symlink_list = [density_dir_symlink]
calcinfo.retrieve_list = [
self._DEFAULT_OUTPUT_FILE,
[self._DEFAULT_ADDITIONAL_RETRIEVE_LIST, '.', 0],
]
# Charge-density remote folder (now working only for CP2K)
if 'charge_density_folder' in self.inputs:
charge_density_folder = self.inputs.charge_density_folder
comp_uuid = charge_density_folder.computer.uuid
remote_path = os.path.join(
charge_density_folder.get_remote_path(),
'aiida-ELECTRON_DENSITY-1_0.cube',
)
copy_info = (comp_uuid, remote_path, 'valence_density.cube')
if self.inputs.code.computer.uuid == comp_uuid: # if running on the same computer - make a symlink
calcinfo.remote_symlink_list.append(copy_info)
else: # if not - copy the folder
self.report(
f"Warning: Transferring cube file {charge_density_folder.get_remote_path()} from "
+
f"computer {charge_density_folder.computer.label} to computer {self.inputs.code.computer.label}. "
+ "This may put strain on your network.")
calcinfo.remote_copy_list.append(copy_info)
codeinfo = CodeInfo()
codeinfo.cmdline_params = []
codeinfo.code_uuid = self.inputs.code.uuid
calcinfo.codes_info = [codeinfo]
return calcinfo
def prepare_for_submission(self, tempfolder):
"""Create the input files from the input nodes passed to this instance of the `CalcJob`.
:param tempfolder: an `aiida.common.folders.Folder` to temporarily write files on disk
:return: `aiida.common.CalcInfo` instance
"""
# assert that the potential and structure have the same kind elements
if self.inputs.potential.allowed_element_names is not None and not set(
k.symbol for k in self.inputs.structure.kinds
).issubset(self.inputs.potential.allowed_element_names):
raise ValidationError(
"the structure and potential are not compatible (different kind elements)"
)
# Setup structure
structure_txt, struct_transform = generate_lammps_structure(
self.inputs.structure, self.inputs.potential.atom_style
)
with open(
tempfolder.get_abs_path(self.options.cell_transform_filename), "w+b"
) as handle:
np.save(handle, struct_transform)
if "parameters" in self.inputs:
parameters = self.inputs.parameters
else:
parameters = Dict()
# Setup input parameters
input_txt = self.create_main_input_content(
parameter_data=parameters,
potential_data=self.inputs.potential,
kind_symbols=[kind.symbol for kind in self.inputs.structure.kinds],
structure_filename=self._INPUT_STRUCTURE,
trajectory_filename=self.options.trajectory_suffix,
system_filename=self.options.system_suffix,
restart_filename=self.options.restart_filename,
)
input_filename = tempfolder.get_abs_path(self._INPUT_FILE_NAME)
with open(input_filename, "w") as infile:
infile.write(input_txt)
self.validate_parameters(parameters, self.inputs.potential)
retrieve_list, retrieve_temporary_list = self.get_retrieve_lists()
retrieve_list.extend(
[self.options.output_filename, self.options.cell_transform_filename]
)
# prepare extra files if needed
self.prepare_extra_files(tempfolder, self.inputs.potential)
# =========================== dump to file =============================
structure_filename = tempfolder.get_abs_path(self._INPUT_STRUCTURE)
with open(structure_filename, "w") as infile:
infile.write(structure_txt)
for name, content in self.inputs.potential.get_external_files().items():
fpath = tempfolder.get_abs_path(name)
with open(fpath, "w") as infile:
infile.write(content)
# ============================ calcinfo ================================
codeinfo = CodeInfo()
codeinfo.cmdline_params = list(self._cmdline_params)
codeinfo.code_uuid = self.inputs.code.uuid
codeinfo.withmpi = self.metadata.options.withmpi
codeinfo.stdout_name = self._stdout_name
calcinfo = CalcInfo()
calcinfo.uuid = self.uuid
calcinfo.retrieve_list = retrieve_list
calcinfo.retrieve_temporary_list = retrieve_temporary_list
calcinfo.codes_info = [codeinfo]
return calcinfo
def prepare_for_submission(self, folder):
"""Create the input files from the input nodes passed to this instance of the `CalcJob`.
:param folder: an `aiida.common.folders.Folder` to temporarily write files on disk
:return: `aiida.common.datastructures.CalcInfo` instance
"""
from aiida_cp2k.utils import Cp2kInput
# create cp2k input file
inp = Cp2kInput(self.inputs.parameters.get_dict())
inp.add_keyword("GLOBAL/PROJECT", self._DEFAULT_PROJECT_NAME)
# create input structure(s)
if 'structure' in self.inputs:
# As far as I understand self.inputs.structure can't deal with tags
# self.inputs.structure.export(folder.get_abs_path(self._DEFAULT_COORDS_FILE_NAME), fileformat="xyz")
self._write_structure(self.inputs.structure, folder,
self._DEFAULT_COORDS_FILE_NAME)
# modify the input dictionary accordingly
for i, letter in enumerate('ABC'):
inp.add_keyword('FORCE_EVAL/SUBSYS/CELL/' + letter,
'{:<15} {:<15} {:<15}'.format(
*self.inputs.structure.cell[i]),
override=False,
conflicting_keys=[
'ABC', 'ALPHA_BETA_GAMMA', 'CELL_FILE_NAME'
])
topo = "FORCE_EVAL/SUBSYS/TOPOLOGY"
inp.add_keyword(topo + "/COORD_FILE_NAME",
self._DEFAULT_COORDS_FILE_NAME,
override=False)
inp.add_keyword(topo + "/COORD_FILE_FORMAT",
"XYZ",
override=False,
conflicting_keys=['COORDINATE'])
with io.open(folder.get_abs_path(self._DEFAULT_INPUT_FILE),
mode="w",
encoding="utf-8") as fobj:
try:
fobj.write(inp.render())
except ValueError as exc:
six.raise_from(
InputValidationError(
"invalid keys or values in input parameters found"),
exc)
settings = self.inputs.settings.get_dict(
) if 'settings' in self.inputs else {}
# create code info
codeinfo = CodeInfo()
codeinfo.cmdline_params = settings.pop(
'cmdline', []) + ["-i", self._DEFAULT_INPUT_FILE]
codeinfo.stdout_name = self._DEFAULT_OUTPUT_FILE
codeinfo.join_files = True
codeinfo.code_uuid = self.inputs.code.uuid
# create calc info
calcinfo = CalcInfo()
calcinfo.uuid = self.uuid
calcinfo.cmdline_params = codeinfo.cmdline_params
calcinfo.stdin_name = self._DEFAULT_INPUT_FILE
calcinfo.stdout_name = self._DEFAULT_OUTPUT_FILE
calcinfo.codes_info = [codeinfo]
# files or additional structures
if 'file' in self.inputs:
calcinfo.local_copy_list = []
for name, obj in self.inputs.file.items():
if isinstance(obj, SinglefileData):
calcinfo.local_copy_list.append(
(obj.uuid, obj.filename, obj.filename))
elif isinstance(obj, StructureData):
self._write_structure(obj, folder, name + '.xyz')
calcinfo.retrieve_list = [
self._DEFAULT_OUTPUT_FILE, self._DEFAULT_RESTART_FILE_NAME,
self._DEFAULT_TRAJECT_FILE_NAME
]
calcinfo.retrieve_list += settings.pop('additional_retrieve_list', [])
# symlinks
calcinfo.remote_symlink_list = []
calcinfo.remote_copy_list = []
if 'parent_calc_folder' in self.inputs:
comp_uuid = self.inputs.parent_calc_folder.computer.uuid
remote_path = self.inputs.parent_calc_folder.get_remote_path()
copy_info = (comp_uuid, remote_path,
self._DEFAULT_PARENT_CALC_FLDR_NAME)
if self.inputs.code.computer.uuid == comp_uuid: # if running on the same computer - make a symlink
# if not - copy the folder
calcinfo.remote_symlink_list.append(copy_info)
else:
calcinfo.remote_copy_list.append(copy_info)
# check for left over settings
if settings:
raise InputValidationError(
"The following keys have been found " +
"in the settings input node {}, ".format(self.pk) +
"but were not understood: " + ",".join(settings.keys()))
return calcinfo