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Bugfix combine imps workflow after update to aiida v2 #155

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merged 4 commits into from
May 29, 2024
Merged

Bugfix combine imps workflow after update to aiida v2 #155

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0118b47
Bugfix combine imps workflow after update to aiida v2
PhilippRue May 10, 2024
e591719
Pre-commit fixes
PhilippRue May 10, 2024
4156f33
Merge branch 'develop' into bugfix_combine_imps
PhilippRue May 29, 2024
b42436d
Undo changes in merge to STM tool (development done in separate branch)
PhilippRue May 29, 2024
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27 changes: 13 additions & 14 deletions aiida_kkr/workflows/_combine_imps.py
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Original file line number Diff line number Diff line change
Expand Up @@ -19,7 +19,7 @@
__copyright__ = (u'Copyright (c), 2020, Forschungszentrum Jülich GmbH, '
'IAS-1/PGI-1, Germany. All rights reserved.')
__license__ = 'MIT license, see LICENSE.txt file'
__version__ = '0.3.3'
__version__ = '0.3.4'
__contributors__ = (u'Philipp Rüßmann , Rubel Mozumder, David Antognini Silva')

# activate debug writeout
Expand Down Expand Up @@ -390,12 +390,21 @@ def get_impinfo_from_hostGF(self, imp_calc):
"""
Extract impurity infor node from the incoming host GF folder
"""
if 'impurity_info' in imp_calc.inputs:
return imp_calc.inputs.impurity_info

if imp_calc.process_class == KkrimpCalculation:
GF_input = imp_calc.inputs.host_Greenfunction_folder
elif imp_calc.process_class == kkr_imp_sub_wc:
GF_input = imp_calc.inputs.remote_data
elif imp_calc.process_class == kkr_imp_wc:
GF_input = imp_calc.inputs.remote_data_gf
else:
raise ValueError('Unable to get impinfo')

parent_calc = GF_input.get_incoming(node_class=CalcJobNode).first().node
impinfo = parent_calc.inputs.impurity_info

return impinfo

def imps_info_exact_cluster_2imps(self, single_imp1_wc, single_imp2_wc, offset_imp2):
Expand Down Expand Up @@ -981,18 +990,6 @@ def return_results(self):
def parse_Jij(retrieved, impurity_info, impurity1_output_node, impurity2_output_node):
"""parser output of Jij calculation and return as ArrayData node"""

_FILENAME_TAR = 'output_all.tar.gz'

if _FILENAME_TAR in retrieved.list_object_names():
# get path of tarfile
with retrieved.open(_FILENAME_TAR) as tf:
tfpath = tf.name
# extract file from tarfile of retrieved to tempfolder
with tarfile.open(tfpath) as tf:
tar_filenames = [ifile.name for ifile in tf.getmembers()]
filename = 'out_Jijmatrix'
if filename in tar_filenames:
tf.extract(filename, tfpath.replace(_FILENAME_TAR, '')) # extract to tempfolder
# Collect the zimp for impurity_output_node
try:
imp1_z = impurity1_output_node.get_incoming(node_class=kkr_imp_wc
Expand All @@ -1013,7 +1010,9 @@ def parse_Jij(retrieved, impurity_info, impurity1_output_node, impurity2_output_
imp2_z = impurity2_output_node.get_incoming(node_class=kkr_imp_wc
).first().node.inputs.impurity_info.get_dict()['Zimp']

jijdata = np.loadtxt(tfpath.replace(_FILENAME_TAR, '') + 'out_Jijmatrix')
with retrieved.open('out_Jijmatrix') as _f:
jijdata = np.loadtxt(_f)

impurity_info = impurity_info.get_dict()
pos = np.array(impurity_info['imp_cls'])
z = np.array(impurity_info['imp_cls'])[:, 4]
Expand Down
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