def recollect_atomic_calculations(**kwargs):
"""
Collect dynamical matrix files into a single folder, putting a different number at the end of
each final dynamical matrix file, obtained from the input link, which corresponds to its place
in the list of q-points originally generated by distribute_qpoints.
:param kwargs: keys are the string representation of the hubbard atom index and the value is the
corresponding retrieved folder object.
:return: FolderData object containing the perturbation files of the computed HpBaseWorkChain
"""
import os
import errno
output_folder_sub = HpCalculation._OUTPUT_SUBFOLDER
output_folder_raw = HpCalculation._FOLDER_RAW
output_prefix = HpCalculation()._PREFIX
# Initialize the merged folder, by creating the subdirectory for the perturbation files
merged_folder = FolderData()
folder_path = os.path.normpath(merged_folder.get_abs_path('.'))
output_path = os.path.join(folder_path, output_folder_raw)
try:
os.makedirs(output_path)
except OSError as error:
if error.errno == errno.EEXIST and os.path.isdir(output_path):
pass
else:
raise
for atomic_site_index, retrieved_folder in kwargs.iteritems():
filepath = os.path.join(
output_folder_raw,
'{}.chi.pert_{}.dat'.format(output_prefix, atomic_site_index))
filepath_src = retrieved_folder.get_abs_path(filepath)
filepath_dst = filepath
merged_folder.add_path(filepath_src, filepath_dst)
# TODO: currently the Hp code requires the .save folder that is written by the original
# PwCalculation, for the final post-processing matrix collection step. It doesn't really need all
# the information contained in that folder, and requiring it means, copying it from remote to a
# local folder and then reuploading it to remote folder. This is unnecessarily heavy
retrieved_folder = kwargs.values()[0]
dirpath = os.path.join(output_folder_sub, output_prefix + '.save')
dirpath_src = retrieved_folder.get_abs_path(dirpath)
dirpath_dst = dirpath
merged_folder.add_path(dirpath_src, dirpath_dst)
retrieved_folder = kwargs.values()[0]
filepath = os.path.join(output_folder_sub, output_prefix + '.occup')
filepath_src = retrieved_folder.get_abs_path(filepath)
filepath_dst = filepath
merged_folder.add_path(filepath_src, filepath_dst)
return merged_folder
def migrate_as_main(work_dir,
input_rel_path,
output_rel_path,
resources=None,
input_links=None):
""" migrate existing CRYSTAL17 calculation as a WorkCalculation,
which imitates a ``crystal17.main`` calculation
:param work_dir: the absolute path to the directory to holding the files
:param input_rel_path: relative path (from work_dir) to .d12 file
:param output_rel_path: relative path (from work_dir) to .out file
:param resources: a dict of of job resource parameters (not yet implemented)
:param input_links: a dict of existing nodes to link inputs to (allowed keys: 'structure', 'settings', 'parameters')
Example of input_links={'structure': {"cif_file": CifNode}},
will create a link (via a workcalculation) from the CifNode to the input StructureData
:raise IOError: if the work_dir or files do not exist
:raises aiida.common.exceptions.ParsingError: if the input parsing fails
:raises aiida.parsers.exceptions.OutputParsingError: if the output parsing fails
:return: the calculation node
:rtype: aiida.orm.WorkCalculation
"""
from aiida.orm.data.folder import FolderData
from aiida_crystal17.calculations.cry_main import CryMainCalculation
from aiida_crystal17.parsers.cry_basic import CryBasicParser
calc = CryMainCalculation()
parser_cls = CryBasicParser
# TODO optionally use transport to remote work directory
if not os.path.exists(work_dir):
raise IOError("work_dir doesn't exist: {}".format(work_dir))
input_path = os.path.join(work_dir, input_rel_path)
if not os.path.exists(input_path):
raise IOError("input_path doesn't exist: {}".format(input_path))
output_path = os.path.join(work_dir, output_rel_path)
if not os.path.exists(output_path):
raise IOError("output_path doesn't exist: {}".format(output_path))
if resources:
raise NotImplementedError("saving resources to ImmigrantCalculation")
# resources = {} if resources is None else resources
inputs = create_inputs(input_path, output_path)
psuccess, output_nodes = parse_mainout(output_path,
parser_class=parser_cls.__name__,
init_struct=inputs['structure'],
init_settings=inputs['settings'])
outparams = output_nodes.pop("parameters")
perrors = outparams.get_attr("errors") + outparams.get_attr(
"parser_warnings")
if perrors or not psuccess:
raise ParsingError(
"the parser failed, raising the following errors:\n{}".format(
"\n\t".join(perrors)))
folder = FolderData()
folder.add_path(input_path, calc._DEFAULT_INPUT_FILE) # pylint: disable=protected-access
folder.add_path(output_path, calc._DEFAULT_OUTPUT_FILE) # pylint: disable=protected-access
# create links from existing nodes to inputs
input_links = {} if not input_links else input_links
for key, nodes_dict in input_links.items():
_run_dummy_workchain(
nodes_dict,
{key: inputs[key]},
)
# assign linknames
inputs_dict = {
calc.get_linkname("parameters"): inputs['parameters'],
calc.get_linkname("structure"): inputs['structure'],
calc.get_linkname("settings"): inputs['settings']
}
for el, basis in inputs["basis"].items():
inputs_dict[calc.get_linkname_basisset(el)] = basis
outputs_dict = {parser_cls.get_linkname_outparams(): outparams}
if "settings" in output_nodes:
outputs_dict[parser_cls.get_linkname_outsettings()] = output_nodes.pop(
"settings")
if "structure" in output_nodes:
outputs_dict[parser_cls.get_linkname_outstructure(
)] = output_nodes.pop("structure")
if output_nodes:
raise ParsingError("unknown key(s) in output_nodes: {}".format(
list(output_nodes.keys())))
outputs_dict["retrieved"] = folder
calcnode = _run_dummy_workchain(inputs_dict, outputs_dict,
CryMainImmigrant)
calcnode.label = "CryMainImmigrant"
calcnode.description = "an immigrated CRYSTAL17 calculation into the {} format".format(
calc.__class__)
return calcnode