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Issues list

Uploading the tools_STM_scan causes a circular import
#157 opened Jul 11, 2024 by Raff-physics updated Jul 11, 2024
kkr_imp_dos workflow doesn't return the GF
#153 opened Apr 11, 2024 by Raff-physics updated Apr 17, 2024
2
Cashing broken in Kkrimp workflow tests bug
#143 opened Nov 10, 2023 by PhilippRue updated Nov 10, 2023
1
find_parent_structure does not work from a KkrimpCalculation node bug
#137 opened Nov 8, 2023 by Raff-physics updated Nov 8, 2023
@PhilippRue @Raff-physics
3
Update docs to AiiDA v2.x and Jupyter Book enhancement
#116 opened Dec 6, 2022 by Irratzo updated Oct 25, 2023
@Irratzo
1
plot_kkr structure plot paints black spheres with no lighting or shading bug
#132 opened May 25, 2023 by Irratzo updated Jun 7, 2023
@Irratzo
1
plot_kkr fails with kkr_imp_wc, combine_imps_wc workchains bug critical
#131 opened May 25, 2023 by Irratzo updated May 25, 2023
@Irratzo
Improve verbosity control in reports
#108 opened Aug 22, 2022 by PhilippRue updated Dec 1, 2022
kkr_imp_wc inputs
#110 opened Aug 29, 2022 by dantogni updated Aug 29, 2022
Fix caching of tests
#98 opened Jul 5, 2022 by PhilippRue updated Jul 5, 2022
Add periodic boundary conditions to the potentialdata attributes
#90 opened Oct 12, 2021 by JPchico updated Oct 12, 2021 Refactor KKR input/output node structure
Add non-collinear attribute to the PotentialData
#89 opened Oct 12, 2021 by JPchico updated Oct 12, 2021 Refactor KKR input/output node structure
Change the modification of corestates so that it works with the new potentialdata
#88 opened Oct 12, 2021 by JPchico updated Oct 12, 2021 Refactor KKR input/output node structure
Change the modification of the EF in the kkrcalculation
#87 opened Oct 12, 2021 by JPchico updated Oct 12, 2021 Refactor KKR input/output node structure
Change the _set_ef_value_potential so that it works with the PotentialData
#86 opened Oct 12, 2021 by JPchico updated Oct 12, 2021 Refactor KKR input/output node structure
Add capability for Voronoi calculation to have a potential as an input
#85 opened Oct 12, 2021 by JPchico updated Oct 12, 2021 Refactor KKR input/output node structure
Make that the potential checks which is the angular momentum used in the inputs
#84 opened Oct 12, 2021 by JPchico updated Oct 12, 2021 Refactor KKR input/output node structure
Create calcfunctions for potential file modification
#83 opened Oct 12, 2021 by JPchico updated Oct 12, 2021 Refactor KKR input/output node structure
Add decimation files to the refactored kkr calculation
#82 opened Oct 12, 2021 by JPchico updated Oct 12, 2021 Refactor KKR input/output node structure
@PhilippRue
Sub SCF calculation do not keep provenance of the structures
#76 opened Jun 21, 2021 by JPchico updated Jun 21, 2021
Further cmdline features to implement
#39 opened Nov 25, 2020 by broeder-j updated Jan 6, 2021
5
Are magnetic host simulations properly parsed?
#46 opened Dec 4, 2020 by JPchico updated Dec 7, 2020
7
Implement base_restart for KKRcalculation to fix known / common issues enhancement
#34 opened Mar 2, 2020 by PhilippRue updated Dec 4, 2020
@PhilippRue
7
use new style of run options instead of list of strings (keywords) enhancement
#32 opened Mar 2, 2020 by PhilippRue updated Mar 2, 2020
@PhilippRue
Improve setting of emin in kkr_scf_wc workflow enhancement help wanted
#33 opened Mar 2, 2020 by PhilippRue updated Mar 2, 2020
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