From 72e6460944077c528cc71f28cf99945daaac847e Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Philipp=20R=C3=BC=C3=9Fmann?= Date: Mon, 27 Nov 2023 16:55:14 +0000 Subject: [PATCH] Expose rimpshipt to kkrimp_dos workchain --- aiida_kkr/workflows/kkr_imp_dos.py | 4 ++-- aiida_kkr/workflows/kkr_imp_sub.py | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/aiida_kkr/workflows/kkr_imp_dos.py b/aiida_kkr/workflows/kkr_imp_dos.py index b9bc0a28..e7e2146c 100644 --- a/aiida_kkr/workflows/kkr_imp_dos.py +++ b/aiida_kkr/workflows/kkr_imp_dos.py @@ -21,7 +21,7 @@ __copyright__ = (u'Copyright (c), 2019, Forschungszentrum Jülich GmbH, ' 'IAS-1/PGI-1, Germany. All rights reserved.') __license__ = 'MIT license, see LICENSE.txt file' -__version__ = '0.7.0' +__version__ = '0.7.1' __contributors__ = (u'Fabian Bertoldo', u'Philipp Rüßmann') # activate verbose output, for debugging only @@ -150,7 +150,7 @@ def define(cls, spec): ) spec.expose_inputs(kkr_imp_sub_wc, namespace='BdG', include=('params_overwrite')) - spec.expose_inputs(kkr_imp_sub_wc, include=('initial_noco_angles')) + spec.expose_inputs(kkr_imp_sub_wc, include=('initial_noco_angles', 'rimpshift')) spec.expose_inputs(kkr_flex_wc, namespace='gf_writeout', include=('params_kkr_overwrite', 'options')) # specify the outputs diff --git a/aiida_kkr/workflows/kkr_imp_sub.py b/aiida_kkr/workflows/kkr_imp_sub.py index e34287be..a8ce55a9 100644 --- a/aiida_kkr/workflows/kkr_imp_sub.py +++ b/aiida_kkr/workflows/kkr_imp_sub.py @@ -17,7 +17,7 @@ __copyright__ = (u'Copyright (c), 2017, Forschungszentrum Jülich GmbH, ' 'IAS-1/PGI-1, Germany. All rights reserved.') __license__ = 'MIT license, see LICENSE.txt file' -__version__ = '0.10.0' +__version__ = '0.10.1' __contributors__ = (u'Fabian Bertoldo', u'Philipp Ruessmann') #TODO: work on return results function @@ -130,7 +130,7 @@ def define(cls, spec): help='Dict of parameters that are given to the KKRimpCalculation. Overwrites automatically set values!' ) - spec.expose_inputs(KkrimpCalculation, include=('initial_noco_angles')) + spec.expose_inputs(KkrimpCalculation, include=('initial_noco_angles', 'rimpshift')) # Here the structure of the workflow is defined spec.outline(