From 0118b4799f72c3113bf4f5ab1a91834366c3636f Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Philipp=20R=C3=BC=C3=9Fmann?= Date: Fri, 10 May 2024 07:46:16 +0000 Subject: [PATCH] Bugfix combine imps workflow after update to aiida v2 --- aiida_kkr/workflows/_combine_imps.py | 27 +++++++++++++-------------- 1 file changed, 13 insertions(+), 14 deletions(-) diff --git a/aiida_kkr/workflows/_combine_imps.py b/aiida_kkr/workflows/_combine_imps.py index a98f3fe0..cd6010b0 100644 --- a/aiida_kkr/workflows/_combine_imps.py +++ b/aiida_kkr/workflows/_combine_imps.py @@ -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 @@ -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): @@ -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 @@ -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]