def _parse_stdout(self, out_folder):
"""CP2K output parser"""
from aiida.orm import BandsData, Dict
# pylint: disable=protected-access
fname = self.node.process_class._DEFAULT_OUTPUT_FILE
if fname not in out_folder._repository.list_object_names():
raise OutputParsingError("Cp2k output file not retrieved")
abs_fn = os.path.join(
out_folder._repository._get_base_folder().abspath, fname)
with io.open(abs_fn, mode="r", encoding="utf-8") as fobj:
result_dict = parse_cp2k_output(fobj)
if "nwarnings" not in result_dict:
raise OutputParsingError("CP2K did not finish properly.")
if "kpoint_data" in result_dict:
bnds = BandsData()
bnds.set_kpoints(result_dict["kpoint_data"]["kpoints"])
bnds.labels = result_dict["kpoint_data"]["labels"]
bnds.set_bands(
result_dict["kpoint_data"]["bands"],
units=result_dict["kpoint_data"]["bands_unit"],
)
self.out("output_bands", bnds)
del result_dict["kpoint_data"]
self.out("output_parameters", Dict(dict=result_dict))
def _parse_stdout(self):
"""Advanced CP2K output file parser."""
from aiida.orm import BandsData
from aiida_cp2k.utils import parse_cp2k_output_advanced
fname = self.node.process_class._DEFAULT_OUTPUT_FILE # pylint: disable=protected-access
if fname not in self.retrieved.list_object_names():
raise OutputParsingError("Cp2k output file not retrieved")
try:
output_string = self.retrieved.get_object_content(fname)
except IOError:
return self.exit_codes.ERROR_OUTPUT_STDOUT_READ
result_dict = parse_cp2k_output_advanced(output_string)
# nwarnings is the last thing to be printed in th eCP2K output file:
# if it is not there, CP2K didn't finish properly
if 'nwarnings' not in result_dict:
raise OutputParsingError("CP2K did not finish properly.")
if "aborted" in result_dict:
return self.exit_codes.ERROR_OUTPUT_CONTAINS_ABORT
# Compute the bandgap for Spin1 and Spin2 if eigen was parsed (works also with smearing!)
if 'eigen_spin1_au' in result_dict:
if result_dict['dft_type'] == "RKS":
result_dict['eigen_spin2_au'] = result_dict['eigen_spin1_au']
lumo_spin1_idx = result_dict['init_nel_spin1']
lumo_spin2_idx = result_dict['init_nel_spin2']
if (lumo_spin1_idx > len(result_dict['eigen_spin1_au'])-1) or \
(lumo_spin2_idx > len(result_dict['eigen_spin2_au'])-1):
#electrons jumped from spin1 to spin2 (or opposite): assume last eigen is lumo
lumo_spin1_idx = len(result_dict['eigen_spin1_au']) - 1
lumo_spin2_idx = len(result_dict['eigen_spin2_au']) - 1
homo_spin1 = result_dict['eigen_spin1_au'][lumo_spin1_idx - 1]
homo_spin2 = result_dict['eigen_spin2_au'][lumo_spin2_idx - 1]
lumo_spin1 = result_dict['eigen_spin1_au'][lumo_spin1_idx]
lumo_spin2 = result_dict['eigen_spin2_au'][lumo_spin2_idx]
result_dict['bandgap_spin1_au'] = lumo_spin1 - homo_spin1
result_dict['bandgap_spin2_au'] = lumo_spin2 - homo_spin2
if "kpoint_data" in result_dict:
bnds = BandsData()
bnds.set_kpoints(result_dict["kpoint_data"]["kpoints"])
bnds.labels = result_dict["kpoint_data"]["labels"]
bnds.set_bands(
result_dict["kpoint_data"]["bands"],
units=result_dict["kpoint_data"]["bands_unit"],
)
self.out("output_bands", bnds)
del result_dict["kpoint_data"]
self.out("output_parameters", Dict(dict=result_dict))
return None
def _parse_stdout(self, out_folder):
"""Advanced CP2K output file parser"""
from aiida.orm import BandsData
from .parser_functions import parse_cp2k_output_advanced
# pylint: disable=protected-access
fname = self.node.process_class._DEFAULT_OUTPUT_FILE
if fname not in out_folder._repository.list_object_names():
raise OutputParsingError("Cp2k output file not retrieved")
abs_fn = os.path.join(
out_folder._repository._get_base_folder().abspath, fname)
with io.open(abs_fn, mode="r", encoding="utf-8") as fobj:
result_dict = parse_cp2k_output_advanced(fobj)
# nwarnings is the last thing to be printed in th eCP2K output file:
# if it is not there, CP2K didn't finish properly
if 'nwarnings' not in result_dict:
raise OutputParsingError("CP2K did not finish properly.")
# Compute the bandgap for Spin1 and Spin2 if eigen was parsed (works also with smearing!)
if 'eigen_spin1_au' in result_dict:
if result_dict['dft_type'] == "RKS":
result_dict['eigen_spin2_au'] = result_dict['eigen_spin1_au']
lumo_spin1_idx = result_dict['init_nel_spin1']
lumo_spin2_idx = result_dict['init_nel_spin2']
if (lumo_spin1_idx > len(result_dict['eigen_spin1_au'])-1) or \
(lumo_spin2_idx > len(result_dict['eigen_spin2_au'])-1):
#electrons jumped from spin1 to spin2 (or opposite): assume last eigen is lumo
lumo_spin1_idx = len(result_dict['eigen_spin1_au']) - 1
lumo_spin2_idx = len(result_dict['eigen_spin2_au']) - 1
homo_spin1 = result_dict['eigen_spin1_au'][lumo_spin1_idx - 1]
homo_spin2 = result_dict['eigen_spin2_au'][lumo_spin2_idx - 1]
lumo_spin1 = result_dict['eigen_spin1_au'][lumo_spin1_idx]
lumo_spin2 = result_dict['eigen_spin2_au'][lumo_spin2_idx]
result_dict['bandgap_spin1_au'] = lumo_spin1 - homo_spin1
result_dict['bandgap_spin2_au'] = lumo_spin2 - homo_spin2
if "kpoint_data" in result_dict:
bnds = BandsData()
bnds.set_kpoints(result_dict["kpoint_data"]["kpoints"])
bnds.labels = result_dict["kpoint_data"]["labels"]
bnds.set_bands(
result_dict["kpoint_data"]["bands"],
units=result_dict["kpoint_data"]["bands_unit"],
)
self.out("output_bands", bnds)
del result_dict["kpoint_data"]
self.out("output_parameters", Dict(dict=result_dict))
def parse(self, **kwargs):
"""Parse output structur, store it in database in CifData format."""
# Check that the retrieved folder is there
try:
out_folder = self.retrieved
except NotExistent:
self.logger.error('No retrieved folder found')
return self.exit_codes.ERROR_NO_RETRIEVED_FOLDER
# Check what is inside the folder
list_of_files = out_folder._repository.list_object_names() # pylint: disable=protected-access
output_file = self.node.process_class._DEFAULT_OUTPUT_FILE
# We need at least the output file name as defined in calcs.py
if output_file not in list_of_files:
raise self.exit_codes.ERROR_NO_OUTPUT_FILE
finished = False
with out_folder.open(output_file) as file:
for line in file.readlines():
if 'Finished chargemol in' in line:
finished = True
if not finished:
raise OutputParsingError('Calculation did not finish correctly')
# Create CifData object from the following the file path returned by xyz2cif
with out_folder.open(
'DDEC6_even_tempered_net_atomic_charges.xyz') as handle:
output_cif = xyz2cif(handle.readlines())
self.out('structure_ddec', output_cif)
return ExitCode(0)
def parse_chi(self, filepath):
"""
Parse the contents of the file {prefix}.chi.dat as written by a HpCalculation
:param filepath: absolute filepath to the chi.dat output file
:returns: dictionary with parsed contents
"""
try:
with open(filepath, 'r') as handle:
data = handle.readlines()
except IOError as exception:
raise OutputParsingError(
"could not read the '{}' output file".format(
os.path.basename(filepath)))
result = {}
blocks = {
'chi0': [None, None],
'chi1': [None, None],
}
for line_number, line in enumerate(data):
if 'chi0' in line:
blocks['chi0'][0] = line_number + 1
if 'chi1' in line:
blocks['chi0'][1] = line_number
blocks['chi1'][0] = line_number + 1
blocks['chi1'][1] = len(data)
break
if not all(sum(blocks.values(), [])):
raise OutputParsingError(
"could not determine beginning and end of all blocks in '{}'".
format(os.path.basename(filepath)))
for matrix_name in ('chi0', 'chi1'):
matrix_block = blocks[matrix_name]
matrix_data = data[matrix_block[0]:matrix_block[1]]
matrix = numpy.matrix(self.parse_hubbard_matrix(matrix_data))
result[matrix_name] = matrix
return result
def get_parsed_xml_doc(xml_path):
from xml.dom import minidom
try:
xmldoc = minidom.parse(xml_path)
except EOFError:
raise OutputParsingError("Faulty Xml File")
return xmldoc
def _parse_stdout(self, out_folder):
"""Basic CP2K output file parser"""
from aiida_cp2k.utils import parse_cp2k_output
# pylint: disable=protected-access
fname = self.node.process_class._DEFAULT_OUTPUT_FILE
if fname not in out_folder._repository.list_object_names():
raise OutputParsingError("Cp2k output file not retrieved")
abs_fn = os.path.join(out_folder._repository._get_base_folder().abspath, fname)
with io.open(abs_fn, mode="r", encoding="utf-8") as fobj:
result_dict = parse_cp2k_output(fobj)
if 'nwarnings' not in result_dict:
raise OutputParsingError("CP2K did not finish properly.")
self.out("output_parameters", Dict(dict=result_dict))
def _parse_stdout(self, out_folder):
"""BSSE CP2K output file parser"""
from .parser_functions import parse_cp2k_output_bsse
# pylint: disable=protected-access
fname = self.node.process_class._DEFAULT_OUTPUT_FILE
if fname not in out_folder._repository.list_object_names():
raise OutputParsingError("Cp2k output file not retrieved")
abs_fn = os.path.join(
out_folder._repository._get_base_folder().abspath, fname)
with io.open(abs_fn, mode="r", encoding="utf-8") as fobj:
result_dict = parse_cp2k_output_bsse(fobj)
# nwarnings is the last thing to be printed in the CP2K output file:
# if it is not there, CP2K didn't finish properly
if 'nwarnings' not in result_dict:
raise OutputParsingError("CP2K did not finish properly.")
self.out("output_parameters", Dict(dict=result_dict))
def get_parsed_xml_doc(xml_path):
from xml.dom import minidom
try:
xmldoc = minidom.parse(xml_path)
except:
raise OutputParsingError("Faulty Xml File")
#xmldoc = None
# We might want to add some extra consistency checks
return xmldoc
def _parse_stdout(self):
"""Very advanced CP2K output file parser."""
from cp2k_output_tools import parse_iter
fname = self.node.process_class._DEFAULT_OUTPUT_FILE # pylint: disable=protected-access
if fname not in self.retrieved.list_object_names():
raise OutputParsingError("CP2K output file not retrieved.")
try:
output_string = self.retrieved.get_object_content(fname)
except IOError:
return self.exit_codes.ERROR_OUTPUT_STDOUT_READ
result_dict = {}
# the CP2K output parser is a block-based parser return blocks of data, each under a block key
# merge them into one dict
for match in parse_iter(output_string, key_mangling=True):
result_dict.update(match)
# nwarnings is the last thing to be printed in the CP2K output file:
# if it is not there, CP2K didn't finish properly most likely
if 'nwarnings' not in result_dict:
raise OutputParsingError("CP2K did not finish properly")
if "aborted" in result_dict:
return self.exit_codes.ERROR_OUTPUT_CONTAINS_ABORT
try:
# the cp2k-output-tools parser is more hierarchical, be compatible with
# the basic parser here and provide the total force eval energy as energy
result_dict["energy"] = result_dict["energies"]["total_force_eval"]
result_dict["energy_units"] = "a.u."
except KeyError:
pass
self.out("output_parameters", Dict(dict=result_dict))
return None
def parse(self, **kwargs):
"""Receives in input a dictionary of retrieved nodes. Does all the logic here."""
try:
out_folder = self.retrieved
except NotExistent:
return self.exit_codes.ERROR_NO_RETRIEVED_FOLDER
fname = self.node.process_class.OUTPUT_FILE
if fname not in out_folder._repository.list_object_names():
raise OutputParsingError("Gaussian output file not retrieved")
with open(
os.path.join(out_folder._repository._get_base_folder().abspath,
fname), 'r') as log_file:
full_output_log = log_file.read()
# Split the output log according to link1 sections
output_log_split = [""]
for line_i, log_line in enumerate(full_output_log.splitlines()):
output_log_split[-1] += log_line + "\n"
if "Normal termination" in log_line:
output_log_split.append("")
output_log_split = output_log_split[:-1]
for section_i, out_log in enumerate(output_log_split):
# pymatgen can only parse files,
# so create temporary ones for each link1 log section
tempf = tempfile.NamedTemporaryFile(delete=False, mode='w')
tempf.write(out_log)
tempf.close()
outobj = mgaus.GaussianOutput(tempf.name)
parsed_dict = outobj.as_dict()
# in case of main section, don't add prefix
output_prefix = ""
if section_i > 0:
output_prefix = "link1_sec%d_" % section_i
# in case of geometry optimization, return the geometry as a separated node
if 'opt' in parsed_dict['input']['route']:
structure = StructureData(
pymatgen_molecule=outobj.final_structure)
self.out('%soutput_structure' % output_prefix, structure)
self.out("%soutput_parameters" % output_prefix,
Dict(dict=parsed_dict))
return ExitCode(0)
def __init__(self, calc_node):
"""
Initialize Parser instance
"""
calc_entry_points = ('crystal_dft.properties', )
calc_cls = [
CalculationFactory(entry_point).get_name()
for entry_point in calc_entry_points
]
if calc_node.process_label not in calc_cls:
raise OutputParsingError(
"{}: Unexpected calculation type to parse: {}".format(
self.__class__.__name__, calc_node.__class__.__name__))
self._nodes = []
super(PropertiesParser, self).__init__(calc_node)
def _parse_stdout(self):
"""BSSE CP2K output file parser"""
fname = self.node.get_attribute('output_filename')
if fname not in self.retrieved.list_object_names():
return self.exit_codes.ERROR_OUTPUT_STDOUT_MISSING
try:
output_string = self.retrieved.get_object_content(fname)
except IOError:
return self.exit_codes.ERROR_OUTPUT_STDOUT_READ
result_dict = parse_cp2k_output_bsse(output_string)
# nwarnings is the last thing to be printed in the CP2K output file:
# if it is not there, CP2K didn't finish properly
if 'nwarnings' not in result_dict:
raise OutputParsingError("CP2K did not finish properly.")
self.out("output_parameters", Dict(dict=result_dict))
return None
def __init__(self, calc_node):
"""
Initialize Parser instance
"""
# check for valid calculation node class
calc_entry_points = ['crystal_dft.serial',
'crystal_dft.parallel'
]
calc_cls = {CalculationFactory(entry_point).get_name(): entry_point for entry_point in calc_entry_points}
if calc_node.process_label not in calc_cls:
raise OutputParsingError("{}: Unexpected calculation type to parse: {}".format(
self.__class__.__name__,
calc_node.__class__.__name__
))
self.is_parallel = "parallel" in calc_cls[calc_node.process_label]
self.stdout_parser = None
self.converged_ionic = None
self.converged_electronic = None
super(CrystalParser, self).__init__(calc_node)
def parse(self, **kwargs):
"""
It uses cclib to get the output dictionary.
Herein, we report all parsed data by ccli in output_dict which
can be parsed further at workchain level.
If it would be an optimization run, the relaxed structure also will
be stored under relaxed_structure key.
"""
opt_run = False
try:
out_folder = self.retrieved
except NotExistent:
return self.exit_codes.ERROR_NO_RETRIEVED_FOLDER
fname_out = self.node.process_class._OUTPUT_FILE #pylint: disable=protected-access
fname_relaxed = self.node.process_class._RELAX_COORDS_FILE #pylint: disable=protected-access
# fname_traj = self.node.process_class._TRAJECTORY_FILE #pylint: disable=protected-access
# fname_hessian = self.node.process_class._HESSIAN_FILE #pylint: disable=protected-access
if fname_out not in out_folder._repository.list_object_names(): #pylint: disable=protected-access
raise OutputParsingError('Orca output file not retrieved')
parsed_obj = io.ccread(
os.path.join(out_folder._repository._get_base_folder().abspath,
fname_out)) #pylint: disable=protected-access
parsed_dict = parsed_obj.getattributes()
def _remove_nan(parsed_dictionary: dict) -> dict:
"""cclib parsed object may contain nan values in ndarray.
It will results in an exception in aiida-core which comes from
json serialization and thereofore dictionary cannot be stored.
This removes nan values to remedy this issue.
See:
https://github.com/aiidateam/aiida-core/issues/2412
https://github.com/aiidateam/aiida-core/issues/3450
Args:
parsed_dictionary (dict): Parsed dictionary from `cclib`
Returns:
dict: Parsed dictionary without `NaN`
"""
for key, value in parsed_dictionary.items():
if isinstance(value, np.ndarray):
non_nan_value = np.nan_to_num(value,
nan=123456789,
posinf=2e308,
neginf=-2e308)
parsed_dictionary.update({key: non_nan_value})
return parsed_dictionary
output_dict = _remove_nan(parsed_dict)
keywords = output_dict['metadata']['keywords']
#opt_pattern = re.compile('(GDIIS-)?[CZ?OPT]', re.IGNORECASE)
#if any(re.match(opt_pattern, keyword) for keyword in keywords):
#opt_run = True
opt_run = False
for keyword in keywords:
if 'opt' in keyword.lower():
opt_run = True
if opt_run:
relaxed_structure = StructureData(
pymatgen_molecule=Molecule.from_file(
os.path.join(
out_folder._repository._get_base_folder().abspath,
fname_relaxed)) #pylint: disable=protected-access
)
# relaxation_trajectory = SinglefileData(
# file=os.path.join(out_folder._repository._get_base_folder().abspath, fname_traj) #pylint: disable=protected-access
# )
self.out('relaxed_structure', relaxed_structure)
# self.out('relaxation_trajectory', relaxation_trajectory)
pt = PeriodicTable() #pylint: disable=invalid-name
output_dict['elements'] = [
pt.element[Z] for Z in output_dict['atomnos'].tolist()
]
self.out('output_parameters', Dict(dict=output_dict))
return ExitCode(0)
def parse_hubbard(self, filepath):
"""
Parse the contents of the file {prefix}.Hubbard_U.dat as written by a HpCalculation
:param filepath: absolute filepath to the Hubbard_U.dat output file
:returns: dictionary with parsed contents
"""
try:
with open(filepath, 'r') as handle:
data = handle.readlines()
except IOError as exception:
raise OutputParsingError(
"could not read the '{}' output file".format(
os.path.basename(filepath)))
result = {'hubbard_U': {'sites': []}}
blocks = {
'chi0': [None, None],
'chi1': [None, None],
'chi0_inv': [None, None],
'chi1_inv': [None, None],
'hubbard': [None, None],
}
for line_number, line in enumerate(data):
if 'site n.' in line:
parsed = False
subline_number = line_number + 1
while not parsed:
subline = data[subline_number].strip()
if subline:
subline_number += 1
subdata = subline.split()
result['hubbard_U']['sites'].append({
'index':
subdata[0],
'type':
subdata[1],
'kind':
subdata[2],
'spin':
subdata[3],
'new_type':
subdata[4],
'new_kind':
subdata[5],
'value':
subdata[6],
})
else:
parsed = True
if 'chi0 matrix' in line:
blocks['chi0'][0] = line_number + 1
if 'chi1 matrix' in line:
blocks['chi0'][1] = line_number
blocks['chi1'][0] = line_number + 1
if 'chi0^{-1} matrix' in line:
blocks['chi1'][1] = line_number
blocks['chi0_inv'][0] = line_number + 1
if 'chi1^{-1} matrix' in line:
blocks['chi0_inv'][1] = line_number
blocks['chi1_inv'][0] = line_number + 1
if 'Hubbard matrix' in line:
blocks['chi1_inv'][1] = line_number
blocks['hubbard'][0] = line_number + 1
blocks['hubbard'][1] = len(data)
break
if not all(sum(blocks.values(), [])):
raise OutputParsingError(
"could not determine beginning and end of all matrix blocks in '{}'"
.format(os.path.basename(filepath)))
for matrix_name in ('chi0', 'chi1', 'chi0_inv', 'chi1_inv', 'hubbard'):
matrix_block = blocks[matrix_name]
matrix_data = data[matrix_block[0]:matrix_block[1]]
matrix = self.parse_hubbard_matrix(matrix_data)
if len(set(matrix.shape)) != 1:
raise OutputParsingError(
"the matrix '{}' in '{}'' is not square but has shape {}".
format(matrix_name, os.path.basename(filepath),
matrix.shape))
result[matrix_name] = matrix
return result
def parse(self, **kwargs): # noqa: MC0001 - is mccabe too complex funct -
"""
Receives in input a dictionary of retrieved nodes. Does all the logic here.
"""
from aiida.engine import ExitCode
parser_info = {}
parser_info['parser_info'] = 'AiiDA Siesta Parser V. {}'.format(
self._version)
try:
output_folder = self.retrieved
except exceptions.NotExistent:
raise OutputParsingError("Folder not retrieved")
output_path, messages_path, xml_path, json_path, bands_path, basis_enthalpy_path = \
self._fetch_output_files(output_folder)
if xml_path is None:
raise OutputParsingError("Xml file not retrieved")
xmldoc = get_parsed_xml_doc(xml_path)
result_dict = get_dict_from_xml_doc(xmldoc)
if output_path is None:
raise OutputParsingError("output file not retrieved")
output_dict = dict(
list(result_dict.items()) + list(parser_info.items()))
warnings_list = []
if json_path is not None:
from .json_time import get_timing_info
global_time, timing_decomp = get_timing_info(json_path)
if global_time is None:
warnings_list.append(["Cannot fully parse the time.json file"])
else:
output_dict["global_time"] = global_time
output_dict["timing_decomposition"] = timing_decomp
if basis_enthalpy_path is not None:
the_file = open(basis_enthalpy_path)
bas_enthalpy = float(the_file.read().split()[0])
the_file.close()
output_dict["basis_enthalpy"] = bas_enthalpy
output_dict["basis_enthalpy_units"] = "eV"
else:
warnings_list.append(["BASIS_ENTHALPY file not retrieved"])
have_errors_to_analyse = False
if messages_path is None:
# Perhaps using an old version of Siesta
warnings_list.append([
'WARNING: No MESSAGES file, could not check if calculation terminated correctly'
])
else:
have_errors_to_analyse = True
#succesful when "INFO: Job completed" is present in message files
succesful, from_message = self._get_warnings_from_file(
messages_path)
warnings_list.append(from_message)
output_dict["warnings"] = warnings_list
# An output_parametrs port is always return, even if only parser's info are present
output_data = Dict(dict=output_dict)
self.out('output_parameters', output_data)
#
# When using floating sites, Siesta associates 'atomic positions' to them, and
# the structure and forces in the XML file include these fake atoms.
# In order to return physical structures and forces, we need to remove them.
# Recall that the input structure is the physical one, and the floating sites
# are specified in the 'basis' input
#
physical_structure = self.node.inputs.structure
number_of_real_atoms = len(physical_structure.sites)
# If the structure has changed, save it
#
if output_dict['variable_geometry']:
in_struc = self.node.inputs.structure
# The next function never fails. If problems arise, the initial structure is
# returned. The input structure is also necessary because the CML file
# traditionally contains only the atomic symbols and not the site names.
# The returned structure does not have any floating atoms, they are removed
# in the `get_last_structure` call.
success, out_struc = get_last_structure(xmldoc, in_struc)
if not success:
self.logger.warning(
"Problem in parsing final structure, returning inp structure in output_structure"
)
self.out('output_structure', out_struc)
# Attempt to parse forces and stresses. In case of failure "None" is returned.
# Therefore the function never crashes
forces, stress = get_final_forces_and_stress(xmldoc)
if forces is not None and stress is not None:
from aiida.orm import ArrayData
arraydata = ArrayData()
arraydata.set_array('forces',
np.array(forces[0:number_of_real_atoms]))
arraydata.set_array('stress', np.array(stress))
self.out('forces_and_stress', arraydata)
#Attempt to parse the ion files. Files ".ion.xml" are not produced by siesta if ions file are used
#in input (`user-basis = T`). This explains the first "if" statement. The SiestaCal input is called
#`ions__El` (El is the element label) therefore we look for the str "ions" in any of the inputs name.
if not any(["ions" in inp for inp in self.node.inputs]): #pylint: disable=too-many-nested-blocks
from aiida_siesta.data.ion import IonData
ions = {}
#Ions from the structure
in_struc = self.node.inputs.structure
for kind in in_struc.get_kind_names():
ion_file_name = kind + ".ion.xml"
if ion_file_name in output_folder._repository.list_object_names(
):
ion_file_path = os.path.join(
output_folder._repository._get_base_folder().abspath,
ion_file_name)
ions[kind] = IonData(ion_file_path)
else:
self.logger.warning(f"no ion file retrieved for {kind}")
#Ions from floating_sites
if "basis" in self.node.inputs:
basis_dict = self.node.inputs.basis.get_dict()
if "floating_sites" in basis_dict:
floating_kinds = []
for orb in basis_dict["floating_sites"]:
if orb["name"] not in floating_kinds:
floating_kinds.append(orb["name"])
ion_file_name = orb["name"] + ".ion.xml"
if ion_file_name in output_folder._repository.list_object_names(
):
ion_file_path = os.path.join(
output_folder._repository._get_base_folder(
).abspath, ion_file_name)
ions[orb["name"]] = IonData(ion_file_path)
else:
self.logger.warning(
f"no ion file retrieved for {orb['name']}")
#Return the outputs
if ions:
self.out('ion_files', ions)
# Error analysis
if have_errors_to_analyse:
# No metter if "INFO: Job completed" is present (succesfull) or not, we check for known
# errors. They might apprear as WARNING (therefore with succesful True) or FATAL
# (succesful False)
for line in from_message:
if u'split options' in line:
min_split = get_min_split(output_path)
if min_split:
self.logger.error(
"Error in split_norm option. Minimum value is {}".
format(min_split))
return self.exit_codes.SPLIT_NORM
if u'sys::die' in line:
#This is the situation when siesta dies with no specified error
#to be reported in "MESSAGES", unfortunately some interesting cases
#are treated in this way, we explore the .out file for more insights.
if is_polarization_problem(output_path):
return self.exit_codes.BASIS_POLARIZ
if u'SCF_NOT_CONV' in line:
return self.exit_codes.SCF_NOT_CONV
if u'GEOM_NOT_CONV' in line:
return self.exit_codes.GEOM_NOT_CONV
#Because no known error has been found, attempt to parse bands if requested
if bands_path is None:
if "bandskpoints" in self.node.inputs:
return self.exit_codes.BANDS_FILE_NOT_PRODUCED
else:
#bands, coords = self._get_bands(bands_path)
try:
bands = self._get_bands(bands_path)
except (ValueError, IndexError):
return self.exit_codes.BANDS_PARSE_FAIL
from aiida.orm import BandsData
arraybands = BandsData()
#Reset the cell for KpointsData of bands, necessary
#for bandskpoints without cell and if structure changed
bkp = self.node.inputs.bandskpoints.clone()
if output_dict['variable_geometry']:
bkp.set_cell_from_structure(out_struc)
else:
bkp.set_cell_from_structure(self.node.inputs.structure)
arraybands.set_kpointsdata(bkp)
arraybands.set_bands(bands, units="eV")
self.out('bands', arraybands)
#bandsparameters = Dict(dict={"kp_coordinates": coords})
#self.out('bands_parameters', bandsparameters)
#At the very end, return a particular exit code if "INFO: Job completed"
#was not present in the MESSAGES file, but no known error is detected.
if have_errors_to_analyse:
if not succesful:
self.logger.error(
'The calculation finished without "INFO: Job completed", but no '
'error could be processed. Might be that the calculation was killed externally'
)
return self.exit_codes.UNEXPECTED_TERMINATION
return ExitCode(0)
def _fetch_output_files(self, out_folder):
"""
Checks the output folder for standard output and standard error
files, returns their absolute paths on success.
:param retrieved: A dictionary of retrieved nodes, as obtained from the
parser.
"""
# from aiida.common.datastructures import calc_states
from aiida.common.exceptions import InvalidOperation
import os
list_of_files = out_folder._repository.list_object_names()
output_path = None
messages_path = None
xml_path = None
json_path = None
bands_path = None
if self.node.get_option('output_filename') in list_of_files:
output_path = os.path.join(
out_folder._repository._get_base_folder().abspath,
self.node.get_option('output_filename'))
else:
raise OutputParsingError("Output file not retrieved")
if self.node.process_class._DEFAULT_XML_FILE in list_of_files:
xml_path = os.path.join(
out_folder._repository._get_base_folder().abspath,
self.node.process_class._DEFAULT_XML_FILE)
else:
raise OutputParsingError("Xml file not retrieved")
if self.node.process_class._DEFAULT_JSON_FILE in list_of_files:
json_path = os.path.join(
out_folder._repository._get_base_folder().abspath,
self.node.process_class._DEFAULT_JSON_FILE)
# else:
# raise OutputParsingError("json file not retrieved")
if self.node.process_class._DEFAULT_MESSAGES_FILE in list_of_files:
messages_path = os.path.join(
out_folder._repository._get_base_folder().abspath,
self.node.process_class._DEFAULT_MESSAGES_FILE)
# else:
# raise OutputParsingError("message file not retrieved")
if self.node.process_class._DEFAULT_BANDS_FILE in list_of_files:
bands_path = os.path.join(
out_folder._repository._get_base_folder().abspath,
self.node.process_class._DEFAULT_BANDS_FILE)
if bands_path is None:
supposed_to_have_bandsfile = True
try:
self.node.inputs.bandskpoints
except:
supposed_to_have_bandsfile = False
if supposed_to_have_bandsfile:
raise OutputParsingError("bands file not retrieved")
return output_path, messages_path, xml_path, json_path, bands_path
def _get_output_nodes(self, output_path, messages_path, xml_path,
json_path, bands_path):
"""
Extracts output nodes from the standard output and standard error
files. (And XML and JSON files)
"""
from aiida.orm import TrajectoryData
import re
parser_version = '1.0.1'
parser_info = {}
parser_info['parser_info'] = 'AiiDA Siesta Parser V. {}'.format(
parser_version)
parser_info['parser_warnings'] = []
#No need for checks anymore
xmldoc = get_parsed_xml_doc(xml_path)
in_struc = self.node.inputs.structure
try:
in_settings = self.node.inputs.settings
except exceptions.NotExistent:
in_settings = None
result_dict = get_dict_from_xml_doc(xmldoc)
# Add timing information
#if json_path is None:
###TODO###
#Not sure how to implement what once was logger.info
#Also not sure I understood the purpose of this file
if json_path is not None:
from .json_time import get_timing_info
global_time, timing_decomp = get_timing_info(json_path)
if global_time is None:
raise OutputParsingError(
"Cannot fully parse the time.json file")
else:
result_dict["global_time"] = global_time
result_dict["timing_decomposition"] = timing_decomp
# Add warnings
if messages_path is None:
# Perhaps using an old version of Siesta
warnings_list = ['WARNING: No MESSAGES file...']
else:
successful, warnings_list = self.get_warnings_from_file(
messages_path)
###TODO### or maybe not
#How do we process this successfull booelan?
result_dict["warnings"] = warnings_list
# Add parser info dictionary
parsed_dict = dict(
list(result_dict.items()) + list(parser_info.items()))
output_data = Dict(dict=parsed_dict)
self.out('output_parameters', output_data)
# If the structure has changed, save it
if is_variable_geometry(xmldoc):
# Get the input structure to copy its site names,
# as the CML file traditionally contained only the
# atomic symbols.
#
struc = get_last_structure(xmldoc, in_struc)
# result_list.append((self.get_linkname_outstructure(),struc))
self.out(self.get_linkname_outstructure(), struc)
# Save forces and stress in an ArrayData object
forces, stress = get_final_forces_and_stress(xmldoc)
if forces is not None and stress is not None:
# from aiida.orm.nodes.array import ArrayData
from aiida.orm import ArrayData
arraydata = ArrayData()
arraydata.set_array('forces', np.array(forces))
arraydata.set_array('stress', np.array(stress))
# result_list.append((self.get_linkname_fs_and_stress(),arraydata))
self.out(self.get_linkname_fs_and_stress(), arraydata)
# Parse band-structure information if available
if bands_path is not None:
bands, coords = self.get_bands(bands_path)
from aiida.orm import BandsData
arraybands = BandsData()
f = self.node.inputs.bandskpoints #Temporary workaround due to a bug
#f._set_reciprocal_cell() #in KpointData (issue #2749)
arraybands.set_kpoints(f.get_kpoints(cartesian=True))
arraybands.labels = f.labels
arraybands.set_bands(bands, units="eV")
self.out(self.get_linkname_bands(), arraybands)
bandsparameters = Dict(dict={"kp_coordinates": coords})
self.out(self.get_linkname_bandsparameters(), bandsparameters)
return result_dict
